<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288449</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.36163"
                        y3="-1.01243"
                        z3="0.0795"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.82179"
                        y3="4.82852"
                        z3="0.09357"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.08144"
                        y3="-0.69585"
                        z3="2.30699"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.22321"
                        y3="1.69928"
                        z3="0.15955"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.17953"
                        y3="2.66768"
                        z3="-1.4695"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.22116"
                        y3="1.93801"
                        z3="-0.49333"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.62417"
                        y3="-0.73667"
                        z3="-0.64148"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.71149"
                        y3="-1.57389"
                        z3="0.28975"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.43845"
                        y3="0.74332"
                        z3="-0.38957"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.62938"
                        y3="-3.02577"
                        z3="-0.10883"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.08558"
                        y3="-1.15021"
                        z3="-0.44917"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.01854"
                        y3="1.57397"
                        z3="-1.44611"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.67124"
                        y3="1.30376"
                        z3="0.87275"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.37098"
                        y3="-3.98143"
                        z3="0.6008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.82468"
                        y3="-3.42357"
                        z3="-1.18562"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.82361"
                        y3="2.93538"
                        z3="-1.24783"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.48305"
                        y3="2.67032"
                        z3="1.10023"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0590"
                        y3="3.47317"
                        z3="0.03488"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.32624"
                        y3="-0.56486"
                        z3="1.17744"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.31184"
                        y3="-5.32659"
                        z3="0.22629"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.76482"
                        y3="-4.7706"
                        z3="-1.55243"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.51019"
                        y3="-5.7226"
                        z3="-0.84951"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.59725"
                        y3="0.07603"
                        z3="0.72481"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.77496"
                        y3="-0.17429"
                        z3="1.44348"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.59127"
                        y3="0.9326"
                        z3="-0.38421"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.96594"
                        y3="0.43423"
                        z3="1.04493"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.77874"
                        y3="1.54785"
                        z3="-0.78571"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.95431"
                        y3="1.28902"
                        z3="-0.06721"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.02617"
                        y3="5.49717"
                        z3="1.36166"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.32789"
                        y3="-0.96623"
                        z3="-1.69911"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.98249"
                        y3="-1.4481"
                        z3="1.36435"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.24019"
                        y3="-2.20687"
                        z3="-0.70093"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.74384"
                        y3="-0.5579"
                        z3="-1.09799"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.4303"
                        y3="-0.99771"
                        z3="0.57947"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.84502"
                        y3="1.14771"
                        z3="-2.43487"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.99846"
                        y3="0.67143"
                        z3="1.69924"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.99019"
                        y3="-3.68123"
                        z3="1.44472"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.23806"
                        y3="-2.67732"
                        z3="-1.72291"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.50413"
                        y3="3.59271"
                        z3="-2.05314"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.66446"
                        y3="3.08316"
                        z3="2.08694"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.88868"
                        y3="-6.06823"
                        z3="0.77675"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.13618"
                        y3="-5.07841"
                        z3="-2.38659"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.46447"
                        y3="-6.77154"
                        z3="-1.13735"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.75653"
                        y3="-0.83625"
                        z3="2.31391"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.65695"
                        y3="1.11535"
                        z3="-0.92747"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.90061"
                        y3="0.25473"
                        z3="1.58844"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.79983"
                        y3="2.22389"
                        z3="-1.64816"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.34721"
                        y3="5.09406"
                        z3="2.11845"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.76514"
                        y3="6.53418"
                        z3="1.11182"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.07319"
                        y3="5.41993"
                        z3="1.66784"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C23H21NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2497999999997</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/C23H21NO5/c1-16(17-10-14-21(28-2)15-11-17)22(18-6-4-3-5-7-18)29-23(25)19-8-12-20(13-9-19)24(26)27/h3-16,22H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,22,20,21,14,15,24,25,12,13,26,27,16,17,7,9,10,23,28,18,8,19,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:50OOO1O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s8;s7;s9;s9;s10;s10;s12;s13;s2s16s17;s1s3;s14;s15;s20s21;s19;s23;s23;s24;s25;s6s26s27;s2;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s24;s25;s26;s27;s29;s29;s29;/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-12704.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=000288449.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288449</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 5 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">8 19 18 29 19 6 6 28 8 9 11 30 10 31 12 13 14 15 32 33 34 16 35 17 36 20 37 21 38 18 39 18 40 23 22 41 22 42 43 24 25 26 44 27 45 28 46 28 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.477 1.3708 1.3772 1.4481 1.208 1.2196 1.2195 1.4858 1.5496 1.5127 1.5309 1.1221 1.5078 1.1154 1.408 1.4006 1.4024 1.4019 1.0972 1.0978 1.0955 1.3895 1.0906 1.3981 1.0909 1.3976 1.0889 1.3974 1.0907 1.4107 1.0875 1.3998 1.0849 1.4937 1.3989 1.0889 1.3986 1.0889 1.0887 1.4022 1.4013 1.3955 1.0937 1.3964 1.0961 1.4027 1.096 1.4019 1.096 1.0937 1.0982 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">8 18 4 4 5 8 8 8 9 9 11 1 1 1 7 7 10 7 7 12 8 8 14 7 7 7 32 32 33 9 9 16 9 9 17 10 10 20 10 10 21 12 12 18 13 13 18 2 2 16 1 1 3 14 14 22 15 15 22 20 20 21 19 19 24 23 23 26 23 23 27 24 24 28 25 25 28 6 6 26 2 2 2 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">19 29 5 28 28 9 11 30 11 30 30 7 10 31 10 31 31 12 13 13 14 15 15 32 33 34 33 34 34 16 35 35 17 36 36 20 37 37 21 38 38 18 39 39 18 40 40 16 17 17 3 23 23 22 41 41 22 42 42 21 43 43 24 25 25 26 44 44 27 45 45 28 46 46 28 47 47 26 27 27 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">117.9513 117.8682 125.0094 117.4854 117.5051 110.8682 109.9266 107.4813 111.1345 108.9473 108.3725 104.321 106.1786 108.4408 113.1702 112.0217 112.118 119.2638 121.4099 119.326 119.5767 120.4996 119.9228 111.459 110.6352 112.3784 107.4281 107.7682 106.9278 120.8485 119.8121 119.3393 121.0231 120.0496 118.9261 119.8614 120.3306 119.8076 119.9841 119.5341 120.4764 118.6764 121.8547 119.4671 118.5264 119.8306 121.6429 112.6559 125.7463 121.5975 122.9701 108.9288 128.1011 120.1865 119.8448 119.9682 120.0937 119.8883 120.018 119.9498 120.011 120.0389 118.8681 119.8985 121.22 119.5102 120.1186 120.3697 119.555 119.8537 120.5912 119.0163 120.9811 120.0024 118.9739 120.9565 120.0696 119.1095 119.167 121.7235 110.3732 101.7282 110.3461 110.9717 111.9988 110.9752</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">19 19 19 8 8 29 29 18 18 18 4 4 5 5 9 9 9 11 11 11 30 30 30 8 8 11 11 30 30 8 8 8 9 9 9 30 30 30 1 1 7 7 31 31 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 9 9 35 35 9 9 36 36 10 10 37 37 10 10 38 38 12 12 39 39 13 13 40 40 1 1 3 3 14 14 41 41 15 15 42 42 19 19 25 25 19 19 24 24 23 23 44 44 23 23 45 45 24 24 46 46 25 25 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">8 8 8 19 19 18 18 29 29 29 28 28 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">7 10 31 3 23 16 17 48 49 50 26 27 26 27 1 10 31 1 10 31 1 10 31 12 13 12 13 12 13 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 20 37 20 37 21 38 21 38 18 39 18 39 18 40 18 40 22 41 22 41 22 42 22 42 2 17 2 17 2 16 2 16 24 25 24 25 21 43 21 43 20 43 20 43 26 44 26 44 27 45 27 45 28 46 28 46 28 47 28 47 6 27 6 27 6 26 6 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">124.4829 -115.7226 4.9414 5.3686 -174.5945 -179.8807 -0.0867 62.0018 179.8433 -62.323 -0.4699 179.4598 179.4788 -0.5915 -52.7093 -167.6739 64.3825 -175.9836 69.0519 -58.8918 66.2627 -48.7018 -176.6455 121.0054 -58.7943 -116.419 63.7814 2.9208 -176.8788 -61.0043 179.5298 60.0898 175.8777 56.4118 -63.0282 56.1949 -63.2709 177.2891 144.1251 -36.2328 -102.0265 77.6156 25.867 -154.4909 -179.3002 0.8337 0.5036 -179.3625 179.2981 -0.3025 -0.5014 179.898 179.2305 -0.9883 -0.4137 179.3676 -179.4921 1.3434 0.1487 -179.0157 -0.2009 -179.7074 179.6659 0.1594 0.1961 -179.7016 179.8012 -0.0966 0.3212 -179.9293 -179.4612 0.2883 0.21 -179.7575 179.3665 -0.601 179.6917 -0.112 -0.7898 179.4066 -179.6619 0.1149 0.2339 -179.9893 -138.1551 43.1611 41.8843 -136.7995 0.037 179.8588 -179.7122 0.1096 -0.3033 179.8749 179.6642 -0.1576 -178.997 0.5677 -0.3313 179.2334 178.7878 -1.1161 0.1356 -179.7682 0.2246 -179.934 -179.339 0.5024 0.1599 -179.8439 -179.9369 0.0593 179.9996 0.0718 0.1566 -179.7711 179.8064 -0.2659 -0.1899 179.7379</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 19228 LenP2D= 58523.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 332 RedAO= T EigKep= 5.61D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 21 out of a maximum of 268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00154 0.00272 0.00362 0.00402 0.00519 0.00556 0.00775 0.01052 0.01452 0.01517 0.01611 0.01746 0.01957 0.01991 0.02013 0.02025 0.02063 0.02071 0.02077 0.02085 0.02088 0.02090 0.02095 0.02097 0.02101 0.02103 0.02106 0.02107 0.02111 0.02112 0.02112 0.02114 0.02117 0.02137 0.02139 0.02146 0.02365 0.03983 0.04726 0.05079 0.05403 0.05495 0.05639 0.05745 0.06169 0.08601 0.09849 0.09907 0.10598 0.14463 0.15641 0.15910 0.15975 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16022 0.16033 0.16084 0.16213 0.16694 0.17061 0.18328 0.20990 0.21770 0.21975 0.22005 0.22011 0.22180 0.22733 0.23014 0.23439 0.23671 0.24173 0.24619 0.24923 0.24946 0.25003 0.25024 0.25077 0.25245 0.25326 0.26422 0.28008 0.29214 0.30011 0.30467 0.31325 0.31430 0.32127 0.32956 0.32967 0.33887 0.33918 0.34046 0.34120 0.34133 0.34152 0.34183 0.34375 0.34392 0.34396 0.34732 0.34740 0.34769 0.34937 0.34939 0.34945 0.34977 0.35095 0.35340 0.36210 0.39182 0.41150 0.41488 0.41651 0.41717 0.41815 0.42235 0.44583 0.44661 0.45047 0.45354 0.45469 0.45574 0.45691 0.45763 0.45913 0.46065 0.46543 0.48179 0.49825 0.52646 0.69563 0.95601 1.00019</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.86416383D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00168128 0.00000140 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000054 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000075 0.000011 0.006990 0.001682</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.029246e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 5 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">8 19 18 29 19 6 6 28 8 9 11 30 10 31 12 13 14 15 32 33 34 16 35 17 36 20 37 21 38 18 39 18 40 23 22 41 22 42 43 24 25 26 44 27 45 28 46 28 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.5127 1.3899 1.404 1.4646 1.2563 1.2909 1.2909 1.4871 1.5508 1.5298 1.5526 1.108 1.5198 1.1055 1.4192 1.4157 1.4157 1.419 1.1041 1.1037 1.106 1.4071 1.0971 1.4129 1.0974 1.4131 1.0962 1.411 1.0962 1.4168 1.0943 1.4173 1.0942 1.4982 1.4135 1.0955 1.4155 1.0958 1.0957 1.419 1.4189 1.4062 1.0943 1.4073 1.0926 1.4127 1.0928 1.4124 1.0928 1.1076 1.0998 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">8 18 4 4 5 8 8 8 9 9 11 1 1 1 7 7 10 7 7 12 8 8 14 7 7 7 32 32 33 9 9 16 9 9 17 10 10 20 10 10 21 12 12 18 13 13 18 2 2 16 1 1 3 14 14 22 15 15 22 20 20 21 19 19 24 23 23 26 23 23 27 24 24 28 25 25 28 6 6 26 2 2 2 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">19 29 5 28 28 9 11 30 11 30 30 7 10 31 10 31 31 12 13 13 14 15 15 32 33 34 33 34 34 16 35 35 17 36 36 20 37 37 21 38 38 18 39 39 18 40 40 16 17 17 3 23 23 22 41 41 22 42 42 21 43 43 24 25 25 26 44 44 27 45 45 28 46 46 28 47 47 26 27 27 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">116.5862 117.4975 124.111 117.9341 117.9549 111.786 109.7843 107.5692 111.5472 107.9952 107.9871 105.4964 108.6689 107.0287 115.2196 110.4349 109.5999 120.5488 121.6342 117.8064 119.9925 120.8899 119.1175 111.4758 109.8822 111.0968 108.5564 108.1553 107.5517 121.5155 119.3672 119.1173 121.675 120.0164 118.3083 120.5556 119.4453 119.9943 120.4219 119.7862 119.7853 119.771 121.6027 118.6261 119.4194 119.4815 121.0991 115.413 124.7747 119.8122 123.9929 111.7771 124.2292 120.038 119.911 120.0487 120.1477 119.9306 119.9216 119.7144 120.1666 120.1179 117.8836 121.8725 120.2423 120.288 118.5787 121.1333 120.073 119.1745 120.7505 118.4182 122.0272 119.5546 118.5901 121.9448 119.465 118.8127 118.7996 122.3877 111.3564 105.1299 111.3559 109.6613 109.5618 109.6823</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">19 19 19 8 8 29 29 18 18 18 4 4 5 5 9 9 9 11 11 11 30 30 30 8 8 11 11 30 30 8 8 8 9 9 9 30 30 30 1 1 7 7 31 31 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 9 9 35 35 9 9 36 36 10 10 37 37 10 10 38 38 12 12 39 39 13 13 40 40 1 1 3 3 14 14 41 41 15 15 42 42 19 19 25 25 19 19 24 24 23 23 44 44 23 23 45 45 24 24 46 46 25 25 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">8 8 8 19 19 18 18 29 29 29 28 28 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">7 10 31 3 23 16 17 48 49 50 26 27 26 27 1 10 31 1 10 31 1 10 31 12 13 12 13 12 13 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 20 37 20 37 21 38 21 38 18 39 18 39 18 40 18 40 22 41 22 41 22 42 22 42 2 17 2 17 2 16 2 16 24 25 24 25 21 43 21 43 20 43 20 43 26 44 26 44 27 45 27 45 28 46 28 46 28 47 28 47 6 27 6 27 6 26 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">145.8307 -90.086 28.1953 -0.4398 179.8661 -179.6733 0.2922 61.1905 179.8735 -61.4187 -0.1359 179.7755 179.8349 -0.2537 -55.429 -175.2806 59.887 -179.7689 60.3795 -64.4529 62.9648 -56.8868 178.2808 122.9739 -58.2332 -113.6779 65.115 4.8341 -176.373 -59.0122 -179.4057 61.6969 176.5095 56.116 -62.7814 57.9926 -62.4008 178.7018 119.134 -60.7675 -122.7756 57.3228 2.4904 -177.4111 178.7689 -1.1843 -0.0692 179.9776 -178.9726 1.2528 -0.1479 -179.9225 179.3089 -1.4954 -0.7879 178.4079 -179.6964 1.2371 0.4012 -178.6653 0.203 -179.9087 -179.8437 0.0446 0.2273 -179.715 -179.9943 0.0633 0.5466 180.0005 -178.6447 0.8092 0.2265 -179.6673 179.293 -0.6008 179.8461 -0.1212 -0.0454 179.9872 179.9466 -0.0893 -0.112 179.8521 -175.0197 5.44 5.287 -174.2533 0.0891 179.6926 -179.364 0.2395 -0.4733 179.923 179.4205 -0.1832 -179.8461 0.1339 -0.298 179.6821 179.6551 0.1579 0.1254 -179.3718 0.2109 -179.7907 -179.7686 0.2298 0.1253 -179.7653 179.6145 -0.2761 179.954 0.0459 -0.0444 -179.9525 179.8775 -0.2144 -0.2291</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.361629"
                                 y3="-1.012426"
                                 z3="0.079497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.821792"
                                 y3="4.828516"
                                 z3="0.09357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.081436"
                                 y3="-0.695849"
                                 z3="2.306989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.223209"
                                 y3="1.699279"
                                 z3="0.159548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.17953"
                                 y3="2.667678"
                                 z3="-1.469503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.221157"
                                 y3="1.938006"
                                 z3="-0.493333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.624169"
                                 y3="-0.736671"
                                 z3="-0.641478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.71149"
                                 y3="-1.573894"
                                 z3="0.289751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.438446"
                                 y3="0.743317"
                                 z3="-0.389572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.629379"
                                 y3="-3.025772"
                                 z3="-0.108833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.085582"
                                 y3="-1.150206"
                                 z3="-0.44917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.018538"
                                 y3="1.573966"
                                 z3="-1.446105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.671239"
                                 y3="1.303758"
                                 z3="0.872747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.370979"
                                 y3="-3.981431"
                                 z3="0.600796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.824675"
                                 y3="-3.423571"
                                 z3="-1.18562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.82361"
                                 y3="2.935376"
                                 z3="-1.247833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.483052"
                                 y3="2.670323"
                                 z3="1.100227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0590"
                                 y3="3.473167"
                                 z3="0.034876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.326243"
                                 y3="-0.564855"
                                 z3="1.177436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.311841"
                                 y3="-5.326586"
                                 z3="0.226288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.764817"
                                 y3="-4.770597"
                                 z3="-1.552434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.510192"
                                 y3="-5.722604"
                                 z3="-0.849512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.597245"
                                 y3="0.07603"
                                 z3="0.724814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.774962"
                                 y3="-0.174289"
                                 z3="1.443477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.591269"
                                 y3="0.932602"
                                 z3="-0.384209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.965938"
                                 y3="0.434225"
                                 z3="1.044935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.778743"
                                 y3="1.547849"
                                 z3="-0.785711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.95431"
                                 y3="1.289023"
                                 z3="-0.067208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="H"
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                                 x3="-2.327891"
                                 y3="-0.966228"
                                 z3="-1.699113">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.982486"
                                 y3="-1.448095"
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.240189"
                                 y3="-2.206869"
                                 z3="-0.700931">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.743835"
                                 y3="-0.557904"
                                 z3="-1.097993">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.430304"
                                 y3="-0.99771"
                                 z3="0.579468">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a35"
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                                 y3="1.14771"
                                 z3="-2.434865">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.990186"
                                 y3="-3.681232"
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                           </atom>
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                                 id="a38"
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                                 y3="-2.677321"
                                 z3="-1.722911">
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                                 z3="-2.053137">
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                           </atom>
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                                 id="a42"
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                           </atom>
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                                 id="a43"
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                                 y3="-6.771542"
                                 z3="-1.137347">
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                                 y3="-0.836247"
                                 z3="2.313908">
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                                 y3="1.115352"
                                 z3="-0.927467">
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                                 id="a47"
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                                 y3="2.223885"
                                 z3="-1.648164">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.347206"
                                 y3="5.094057"
                                 z3="2.118447">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.765139"
                                 y3="6.534179"
                                 z3="1.111823">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.073187"
                                 y3="5.419933"
                                 z3="1.667835">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C23H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2497999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21NO5/c1-16(17-10-14-21(28-2)15-11-17)22(18-6-4-3-5-7-18)29-23(25)19-8-12-20(13-9-19)24(26)27/h3-16,22H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,22,20,21,14,15,24,25,12,13,26,27,16,17,7,9,10,23,28,18,8,19,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:50OOO1O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s8;s7;s9;s9;s10;s10;s12;s13;s2s16s17;s1s3;s14;s15;s20s21;s19;s23;s23;s24;s25;s6s26s27;s2;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="332">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="332">1   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="332">1.13234 0.85927 0.94294 0.91976 1.05447 1.20836 1.17833 0.24680 0.41978 0.33111 1.13228 0.85938 0.94358 0.89222 1.29855 1.03210 1.12011 0.46847 0.22225 0.28896 1.13244 0.85921 0.97183 0.84651 1.21678 1.08636 1.10912 0.38548 0.37124 0.22962 1.13260 0.85893 0.98242 0.90690 1.06216 1.15744 1.13010 0.24980 0.37394 0.32791 1.13260 0.85893 0.98247 0.90665 1.36700 1.01274 0.96997 0.42988 0.28841 0.23321 1.15950 0.83052 0.90144 0.55986 1.01644 0.98879 0.97752 0.16026 0.22354 0.14235 1.17429 0.81394 0.72135 0.66104 0.87033 0.86678 0.89866 0.07372 0.05720 0.17015 1.17443 0.81379 0.73926 0.68099 0.70742 0.88348 0.96625 0.02985 0.05472 0.17132 1.17433 0.81393 0.75123 0.38899 0.79990 0.90071 0.91110 0.15288 -0.17367 -0.32667 1.17434 0.81385 0.75565 0.38931 0.84398 0.89869 0.86757 0.05536 -0.17738 -0.10643 1.17421 0.81426 0.72468 0.70153 0.86715 0.93363 0.92620 0.14752 0.23013 0.22934 1.17437 0.81399 0.75109 0.55160 0.77689 0.92569 0.92717 0.24804 0.11465 0.20055 1.17433 0.81393 0.74843 0.55224 0.78307 0.92476 0.92839 0.23826 0.09847 0.11486 1.17435 0.81400 0.75208 0.54267 0.83445 0.92463 0.87343 0.23023 0.05958 0.22921 1.17435 0.81399 0.75203 0.54181 0.83559 0.93813 0.85841 0.19985 0.10079 0.16725 1.17432 0.81405 0.74829 0.54635 0.79883 0.93318 0.91033 0.24081 0.09323 0.11736 1.17426 0.81406 0.74356 0.54072 0.81550 0.92164 0.92373 0.26287 0.05893 0.15236 1.17443 0.81399 0.77792 0.30094 0.82117 0.77143 0.95769 0.17518 -0.03106 -0.08680 1.17449 0.81382 0.80460 0.21748 0.87801 0.77916 0.84217 0.08597 0.14082 0.09051 1.17438 0.81411 0.75499 0.51707 0.82965 0.93000 0.86303 0.17483 0.07533 0.10591 1.17438 0.81410 0.75505 0.51709 0.83109 0.92106 0.87013 0.18953 -0.02026 0.18507 1.17439 0.81413 0.75576 0.52498 0.82255 0.94083 0.85661 0.13152 0.13618 0.08452 1.17433 0.81382 0.75994 0.44874 0.90488 0.83338 0.88079 -0.08589 0.04580 -0.08796 1.17436 0.81398 0.75296 0.56616 0.91035 0.83172 0.88288 0.03534 0.21381 0.18634 1.17436 0.81388 0.75499 0.57655 0.95081 0.81538 0.85644 0.13150 0.11809 0.11178 1.17436 0.81402 0.75403 0.56011 0.95801 0.80891 0.85920 0.15958 0.14792 0.12687 1.17436 0.81401 0.75420 0.55538 0.90718 0.83546 0.88375 0.05141 0.20331 0.18817 1.17439 0.81395 0.77060 0.35364 0.82569 0.85232 0.90371 -0.07196 0.07972 -0.05485 1.17432 0.81428 0.75155 0.68132 0.96969 0.90878 0.77444 0.18339 0.19054 0.09193 0.51131 0.24723 0.50617 0.22908 0.51408 0.23999 0.51244 0.24725 0.51536 0.27158 0.51965 0.23074 0.51908 0.24251 0.51955 0.23885 0.51582 0.22089 0.51436 0.22660 0.51889 0.23275 0.51925 0.24960 0.51908 0.24937 0.51900 0.24676 0.51163 0.21771 0.50895 0.20388 0.50596 0.20705 0.50588 0.20731 0.51690 0.25782 0.51393 0.24006 0.51712 0.26019</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.0568 -1.5247 0.8977</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3574</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-191.7652 -154.2920 -164.1652</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.9687 -0.3245 12.0983</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.6911 15.7821 5.9089 -12.9687 -0.3245 12.0983</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-149.6402 -47.5018 -27.0932 -54.9941 -110.6439 66.0138 13.7284 1.6953 46.0606 5.3790</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9713.0342 -7463.8354 -1258.4979 -1429.9087 118.3119 -916.1510 153.8298 25.1735 -204.4377 -2913.3024 -1531.4968 -1516.7639 7.3484 -125.0113 -370.3417</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="-0.313645"
                                 y3="-0.803892"
                                 z3="-0.114843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.398858"
                                 y3="5.097878"
                                 z3="0.194186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.284081"
                                 y3="-1.219521"
                                 z3="2.106082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.589443"
                                 y3="1.565046"
                                 z3="0.607822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.841307"
                                 y3="2.113066"
                                 z3="-1.475867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.678167"
                                 y3="1.592123"
                                 z3="-0.306065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.659853"
                                 y3="-0.601084"
                                 z3="-0.747872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.675928"
                                 y3="-1.412299"
                                 z3="0.134567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.581702"
                                 y3="0.898306"
                                 z3="-0.454439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.607768"
                                 y3="-2.899593"
                                 z3="-0.170652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.102456"
                                 y3="-1.144048"
                                 z3="-0.562017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.286328"
                                 y3="1.821742"
                                 z3="-1.490884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.823441"
                                 y3="1.414921"
                                 z3="0.841228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.878818"
                                 y3="-3.844318"
                                 z3="0.848343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.27237"
                                 y3="-3.36209"
                                 z3="-1.469548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.234571"
                                 y3="3.206992"
                                 z3="-1.249132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.772473"
                                 y3="2.801318"
                                 z3="1.108539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.476941"
                                 y3="3.70292"
                                 z3="0.05567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.563549"
                                 y3="-0.779611"
                                 z3="0.962992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.833099"
                                 y3="-5.229794"
                                 z3="0.574094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.218195"
                                 y3="-4.74512"
                                 z3="-1.743622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.503485"
                                 y3="-5.683756"
                                 z3="-0.723255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.87715"
                                 y3="-0.159241"
                                 z3="0.596691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.908656"
                                 y3="-0.16546"
                                 z3="1.571053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.098976"
                                 y3="0.429494"
                                 z3="-0.675114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.160639"
                                 y3="0.405975"
                                 z3="1.282131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.345883"
                                 y3="1.008176"
                                 z3="-0.976522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.357837"
                                 y3="0.984393"
                                 z3="0.008464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.634414"
                                 y3="5.659406"
                                 z3="1.526221">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.368571"
                                 y3="-0.758585"
                                 z3="-1.805181">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.905695"
                                 y3="-1.263683"
                                 z3="1.20571">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.170509"
                                 y3="-2.212049"
                                 z3="-0.833635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.802574"
                                 y3="-0.574712"
                                 z3="-1.197492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.437681"
                                 y3="-1.032974"
                                 z3="0.486114">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.094348"
                                 y3="1.449227"
                                 z3="-2.504804">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.053931"
                                 y3="0.733321"
                                 z3="1.669787">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.112747"
                                 y3="-3.493378"
                                 z3="1.860209">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.038983"
                                 y3="-2.640519"
                                 z3="-2.261139">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.008415"
                                 y3="3.920362"
                                 z3="-2.0475">
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                           <atom elementType="H"
                                 id="a40"
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                                 z3="2.124558">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.044694"
                                 y3="-5.951621"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.952991"
                                 y3="-5.093444"
                                 z3="-2.748127">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.462499"
                                 y3="-6.757644"
                                 z3="-0.93696">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
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                                 y3="-0.622139"
                                 z3="2.544675">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.28917"
                                 y3="0.433758"
                                 z3="-1.408615">
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                           <atom elementType="H"
                                 id="a46"
                                 x3="4.975866"
                                 y3="0.413901"
                                 z3="2.009797">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.548719"
                                 y3="1.473071"
                                 z3="-1.944453">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.889851"
                                 y3="5.288747"
                                 z3="2.257637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.52285"
                                 y3="6.746621"
                                 z3="1.403263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.655707"
                                 y3="5.427616"
                                 z3="1.886826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2497999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21NO5/c1-16(17-10-14-21(28-2)15-11-17)22(18-6-4-3-5-7-18)29-23(25)19-8-12-20(13-9-19)24(26)27/h3-16,22H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,22,20,21,14,15,24,25,12,13,26,27,16,17,7,9,10,23,28,18,8,19,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:50OOO1O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s8;s7;s9;s9;s10;s10;s12;s13;s2s16s17;s1s3;s14;s15;s20s21;s19;s23;s23;s24;s25;s6s26s27;s2;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.022066 5.124819 6.030755 5.669508 7.232389 6.930809 7.599825 4.946000 3.843293 2.349860 4.023565 3.604163 2.536857 4.342871 0.000000 3.790901 8.755979 3.312953 10.143187 10.287303 9.552665 3.932782 2.738528 4.986422 2.175312 3.917330 6.285734 5.063083 1.096245 3.436677 7.387679 6.373652 7.428035 3.915621 2.178861 3.918505 3.441402 5.350909 6.031014 6.289308 7.409082 7.622838 8.083802 9.173720 4.580351 2.332977 3.623946 5.010321 3.653361 6.594166 4.334406 0.000000 2.916488 8.231687 4.779367 9.171183 8.399501 8.176655 3.012722 2.766519 4.262327 2.181918 3.809371 4.696907 5.408841 3.438507 1.096243 6.053675 6.631237 6.904676 4.052913 3.920907 2.174692 3.441240 4.777841 6.032866 4.667681 6.990848 5.847244 6.885982 9.261656 2.348910 3.829609 3.468113 4.423066 4.656474 4.230744 5.558326 4.343483 0.000000 5.378289 2.562059 6.994725 9.301689 8.075346 8.218080 4.749408 5.771416 3.464004 7.084833 5.678020 2.188895 3.909763 8.288122 7.342336 1.094273 3.434622 2.165669 6.145552 9.519918 8.706743 9.708123 6.223546 7.346119 5.562397 7.841848 6.188402 7.305893 4.023386 4.699040 6.121131 6.614724 5.360552 6.070920 2.514561 5.006851 8.381206 6.635556 0.000000 5.267181 2.791626 5.451519 9.800713 9.567527 9.110457 4.742931 5.150415 3.451828 6.620461 5.201486 3.914094 2.171386 7.202439 7.636765 3.451264 1.094158 2.192700 5.412862 8.607123 8.972601 9.405587 6.063354 6.769212 6.395358 7.682090 7.350192 7.923229 2.589604 5.581883 4.640699 6.251810 5.327721 4.738783 5.011201 2.471759 6.713495 7.522384 4.346203 0.000000 5.630463 11.117588 5.325122 11.473029 11.633161 10.925282 5.787443 4.719020 7.109189 3.446908 5.575130 8.286828 7.426480 2.177377 3.920264 9.527808 8.787051 9.753255 5.806784 1.095533 3.440492 2.179174 7.037857 7.619417 7.878673 8.884424 9.110761 9.537088 11.627035 6.095733 4.692895 4.833430 6.565976 5.540917 8.354257 6.767314 2.507455 5.016395 10.447039 9.189628 0.000000 5.073776 10.705643 6.332532 10.605951 9.985736 9.727936 5.205353 4.731109 6.619273 3.447476 5.504175 7.153897 7.664259 3.918172 2.175857 8.531511 8.972829 9.357336 5.889096 3.439525 1.095761 2.179820 6.598777 7.606093 6.641892 8.522663 7.671288 8.528997 11.692777 4.656610 5.586371 4.724420 6.135365 6.252264 6.645935 7.608095 5.014180 2.502277 9.102390 9.793446 4.346494 0.000000 6.119061 11.946115 6.556024 11.682778 11.503283 11.004806 6.274763 5.455863 7.752356 3.936101 6.214694 8.636631 8.473780 3.442107 3.442323 9.999376 9.862751 10.556411 6.591780 2.180586 2.181890 1.095713 7.552766 8.297832 8.025436 9.373445 9.134006 9.731869 12.713135 6.128906 5.913634 5.292110 7.032256 6.606717 8.379147 8.089645 4.347691 4.345519 10.749472 10.488044 2.512640 2.511869 0.000000 4.028169 8.019105 2.533058 4.859421 5.785704 4.675646 6.295786 5.063290 6.266531 5.583099 7.502207 6.869108 6.134281 5.855194 6.281014 7.312143 6.618120 7.194949 2.667940 6.761644 7.126720 7.349941 2.167120 1.094277 3.441194 2.183148 3.932661 3.426497 8.307726 6.685371 4.845092 7.825044 8.389831 7.446002 7.268702 5.981888 5.651171 6.418478 7.996933 6.826771 7.235595 7.835607 8.194211 0.000000 2.403048 6.158290 4.012060 5.782623 4.852479 4.671266 4.135488 3.818526 4.013714 4.586505 5.681182 3.836333 4.789368 5.782036 4.579701 4.486983 5.332762 5.197610 2.761033 6.764282 5.763669 6.759631 2.172238 3.443867 1.092624 3.935253 2.178699 3.424621 7.163461 3.867559 4.463536 6.094176 6.178262 6.207908 3.698784 5.331868 6.138456 3.949465 4.841348 6.163073 7.720856 6.113226 7.714299 4.330321 0.000000 5.828897 8.923152 4.968922 2.427818 3.973161 2.691589 8.181634 7.148276 7.963914 7.686211 9.563334 8.183901 7.949641 8.152796 8.087298 8.391209 8.157744 8.377386 4.689223 8.959606 8.892133 9.307684 3.453607 2.191235 3.935160 1.092775 3.453709 2.170888 9.255568 8.358800 7.128585 9.931611 10.338372 9.645202 8.452304 8.043338 8.095532 7.984284 8.805516 8.399409 9.498248 9.387227 10.078044 2.551548 5.027689 0.000000 4.842509 7.286060 5.857879 3.970965 2.425927 2.689431 6.654344 6.320176 6.335026 6.989701 8.203714 5.863026 6.954698 8.095215 6.844503 6.077532 7.144401 6.729138 4.736987 8.957424 7.837711 8.845127 3.451955 3.931062 2.191353 3.453112 1.092776 2.169645 8.234204 6.325663 6.867604 8.625573 8.631075 8.716106 5.670870 7.563395 8.437610 6.170003 6.073022 7.859988 9.869233 8.001901 9.688758 5.025121 2.544181 4.335283 0.000000 6.725574 2.133858 6.863418 9.406714 9.153950 8.804118 6.657033 7.032582 5.206725 8.545471 7.363893 5.121399 4.228987 9.241164 9.439818 4.092672 2.878672 2.776361 6.672350 10.652570 10.823109 11.376766 6.828588 7.296948 6.937154 7.835911 7.496398 7.913271 1.107579 7.301088 6.636350 8.427295 7.402839 7.042293 6.120832 4.738412 8.793938 9.166056 4.518932 2.385670 11.276379 11.563964 12.470109 7.493036 6.864291 8.423991 7.860979 0.000000 8.012208 2.048315 8.475390 10.512627 9.985907 9.836023 7.657344 8.300292 6.136555 9.816518 8.283727 5.717208 5.369661 10.625004 10.583137 4.432525 3.964164 3.328998 8.146402 12.024882 11.986039 12.652093 8.228092 8.792399 8.098581 9.213441 8.546060 9.082543 1.099819 8.163702 8.036471 9.379566 8.097097 8.064108 6.596892 6.042587 10.258390 10.185681 4.490006 3.683477 12.707283 12.644589 13.746497 9.107441 7.892426 9.833716 8.710998 1.804450 0.000000 7.348997 2.133876 7.730099 11.023538 10.605999 10.326712 6.654215 7.333101 5.210533 8.818712 7.027317 5.127032 4.229381 9.497607 9.705899 4.096954 2.878068 2.777984 7.562094 10.891536 11.072767 11.614955 7.968057 8.629778 8.041215 9.310091 8.760848 9.353468 1.107610 7.318245 6.949816 8.125910 6.845163 6.656778 6.127955 4.737683 9.053483 9.441804 4.523749 2.382561 11.504300 11.810172 12.698996 8.803832 7.762110 9.982811 9.067573 1.809705 1.804708 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1465090 0.1143142 0.0724437</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= 317 317 317 317 317 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 18807 LenP2D= 56867.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 332 RedAO= T EigKep= 6.00D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 313 315 315 315 315 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.54746015599</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.67369901631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126238860312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.42875890708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.244940109223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.76776937092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.339010463837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61179569022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.155973680696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.08175457272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.469958882500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.10972520481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027970632088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.12656039621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016835191399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.12916424539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002603849177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13000644321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000842197820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13011042320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103979991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13012124677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010823567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13030394262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182695855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13031496879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011026164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13030958107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005387713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13031705144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007470368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13031772303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000671585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13031787528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13031788198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13031788237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13031788250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.13031788245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000046</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">-1318.13031788</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.313419825023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.362588217313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.087330333304e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353306 IEndB=      353306 NGot=   402653184 MDV=   402427075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402427075 LenY=   402316410</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.98949255e+00 -5.99847359e-01 3.53188795e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000918719 0.002013806 -0.015750993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002625484 0.010248220 -0.003566524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014076863 -0.005162430 0.068720039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.078334745 -0.019996852 0.052804154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005195867 0.057473763 -0.077481567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060849836 -0.031203938 0.020598313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001856458 -0.003499139 -0.004292849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842036 -0.000646868 -0.003215335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214922 -0.008597291 -0.005637910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004553953 0.006257026 0.009775307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007347176 -0.004363148 -0.005088676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000703525 -0.002908243 -0.005119731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002041628 -0.005059084 0.003748925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002690932 0.000663063 0.003239871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004057532 0.005327660 -0.006279884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138856 -0.000087891 0.000058395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001385609 0.002306780 0.004932304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004188604 0.003458660 -0.011888959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020559925 0.007770387 -0.049782915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006125737 -0.007511252 0.005096129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005392100 -0.001240614 -0.007656266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000120238 -0.010763402 -0.002367427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008605408 -0.006154688 0.008186642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001370607 -0.002400853 0.008127006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006876276 0.002362914 -0.008504628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013518923 -0.001412151 0.005734584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001556070 0.008795492 -0.010362267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006051783 -0.003321561 0.002306801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004285510 0.008831467 -0.009611998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001226456 0.001462672 0.008737818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000524108 -0.001300948 -0.006633054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000439133 -0.004972440 -0.000662644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001902150 0.002877355 -0.002773190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000590858 0.001461271 0.006768855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000531680 -0.002698561 -0.003255634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000716119 -0.001912520 0.002954622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002300400 0.002142027 0.004170891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001840376 0.001657728 -0.000936940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001164947 0.003806409 -0.001847961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000728701 0.002832106 0.005414664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002308408 -0.003373536 0.002344785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002717093 -0.001421430 -0.003517069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000297930 -0.004749244 -0.001112652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827811 -0.000060462 0.000255233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001852724 -0.000397913 0.001444797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000806295 0.001002492 -0.001971869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001273919 -0.000820394 0.001791764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003031157 -0.001068848 0.008600809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001260241 0.003535689 0.007395778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007047158 0.000818715 0.006110454</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078334745</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015244397</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">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">-1318.15872247943</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15886903660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146557168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15886560036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003436242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15907244261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206842246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15907934152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006898910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15906939390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009947618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15908042218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011028282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15908138596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000963781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15908140604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15908140680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15908140692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15908140701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</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">-1318.15908141</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.311799180134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.210315150728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.012302678372e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353306 IEndB=      353306 NGot=   402653184 MDV=   402427075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402427075 LenY=   402316410</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="332">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="332">-18.816335 -18.805834 -18.805817 -18.794847 -18.771698 -14.216225 -10.042638 -9.985709 -9.974056 -9.967176 -9.954976 -9.953662 -9.945405 -9.945376 -9.941848 -9.941225 -9.926341 -9.924597 -9.917370 -9.917084 -9.916743 -9.916326 -9.915939 -9.913984 -9.911399 -9.911098 -9.909987 -9.906341 -9.894022 -1.115024 -1.017835 -0.970266 -0.959784 -0.941361 -0.826350 -0.793337 -0.783653 -0.758195 -0.743481 -0.714569 -0.702267 -0.685505 -0.683989 -0.672855 -0.670247 -0.632921 -0.631309 -0.585693 -0.573494 -0.570548 -0.557244 -0.556371 -0.539810 -0.527042 -0.510670 -0.503323 -0.484395 -0.479758 -0.475500 -0.473734 -0.458110 -0.443175 -0.435399 -0.429209 -0.426998 -0.424373 -0.415234 -0.412605 -0.410146 -0.407888 -0.404231 -0.403350 -0.393239 -0.384034 -0.382764 -0.379816 -0.373743 -0.369772 -0.364874 -0.351973 -0.344314 -0.338679 -0.335139 -0.330749 -0.324246 -0.322807 -0.319772 -0.312200 -0.302291 -0.294061 -0.280988 -0.275078 -0.274853 -0.269313 -0.265580 -0.261672 -0.260948 -0.244724 -0.242474 -0.236427 -0.233024 -0.231619 -0.193286 -0.147699 -0.089707 -0.070832 -0.056640 -0.047822 -0.043700 -0.028617 -0.008907 0.040513 0.042850 0.054829 0.073179 0.079677 0.082069 0.085014 0.089200 0.091530 0.095295 0.099192 0.101189 0.112844 0.123214 0.130747 0.132079 0.132620 0.137603 0.138331 0.141641 0.145465 0.147637 0.152715 0.156333 0.159843 0.161385 0.165505 0.170256 0.173449 0.180736 0.183181 0.187451 0.191424 0.193330 0.199721 0.202477 0.205187 0.209214 0.214761 0.221494 0.221850 0.231140 0.236844 0.240720 0.247298 0.255398 0.258362 0.266284 0.269138 0.278778 0.282850 0.286777 0.291592 0.295234 0.299081 0.300037 0.305694 0.311206 0.313939 0.316533 0.322386 0.327090 0.332531 0.333944 0.338137 0.339325 0.341452 0.351436 0.352411 0.356997 0.358717 0.364169 0.371014 0.374492 0.378592 0.385382 0.387034 0.389189 0.392514 0.397440 0.402281 0.403334 0.407812 0.414789 0.416423 0.419088 0.421230 0.427297 0.432391 0.432890 0.441978 0.451888 0.457922 0.466012 0.470251 0.476812 0.481617 0.484336 0.490118 0.501855 0.505741 0.514089 0.522268 0.534617 0.540909 0.548315 0.551688 0.561842 0.570956 0.573254 0.593364 0.596053 0.600707 0.603852 0.611729 0.621020 0.622640 0.636001 0.645114 0.652456 0.655407 0.665477 0.669366 0.678707 0.695546 0.703466 0.719376 0.727363 0.739750 0.749022 0.767876 0.779685 0.782046 0.787899 0.802459 0.827167 0.843885 0.847107 0.858460 0.858620 0.870457 0.885569 0.897522 0.902516 0.909924 0.913467 0.920614 0.936106 0.941622 0.948994 0.953087 0.971805 0.983718 1.010498 1.017323 1.019950 1.035712 1.039896 1.052309 1.052963 1.055963 1.072197 1.079184 1.088450 1.100417 1.113977 1.127671 1.141355 1.145239 1.168916 1.192558 1.196646 1.209119 1.218387 1.241559 1.253158 1.284352 1.296690 1.340280 1.348778 1.358176 1.380644 1.393126 1.428844 1.449781 1.501222 1.504921 1.540014 1.714785 1.738096 1.784493 1.827879 22.239068 22.291698 22.365583 22.463646 22.509030 22.515619 22.538573 22.543323 22.547958 22.559165 22.576789 22.600125 22.624494 22.633405 22.646659 22.669143 22.680339 22.691313 22.709476 22.723485 22.747755 22.769925 22.786713 31.336374 41.443224 41.529460 41.548360 41.554393 41.568493</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="332">29.114925 29.116312 29.117269 29.116504 29.116876 22.046820 15.955941 15.954803 15.957682 15.957087 15.953400 15.958346 15.953153 15.954999 15.954041 15.954237 15.954188 15.956876 15.955826 15.955215 15.955061 15.955429 15.955002 15.954879 15.954491 15.954149 15.954821 15.954423 15.956407 2.498894 2.475850 2.539143 2.820335 2.792408 1.581707 1.502857 1.507092 1.754656 1.594011 1.644718 1.632715 1.602216 1.594069 1.727621 1.796330 1.765934 1.608603 1.526701 1.428943 1.995618 1.469587 1.478389 1.611390 1.444577 1.427344 1.948682 1.522500 1.836567 1.100516 1.706578 2.002589 1.369643 1.707525 1.665824 1.497232 1.368023 1.161348 1.862692 1.272049 1.407593 1.254735 1.438439 1.456148 1.234126 1.206708 1.470815 1.324097 1.371407 1.328342 1.293310 1.218912 1.392012 1.119256 1.296052 1.385874 1.387008 1.691470 1.413454 1.490095 1.712619 1.968373 2.241577 1.578157 2.144082 1.456236 2.343803 1.516675 2.401606 2.428344 1.205444 1.424357 1.147723 1.708098 2.380979 2.156715 1.423514 1.520580 1.392042 1.369107 1.649241 2.101461 1.873022 2.263501 2.646247 1.418146 1.162441 1.580075 1.833006 1.198853 1.296563 1.698993 1.671074 1.382228 1.397098 1.168102 1.252508 1.573422 1.340665 1.541977 1.273450 1.701316 1.505810 1.598578 1.673862 1.791125 1.342003 1.255922 1.203582 1.528149 1.673442 1.635459 1.413574 1.791010 1.928330 1.356337 1.597082 1.425336 1.721611 1.184612 1.298774 1.589298 1.285893 1.189043 1.773811 1.353579 1.744994 1.488913 1.313710 1.631546 1.548086 1.461856 1.431599 1.666512 1.339634 1.984533 1.425892 1.534316 1.726861 1.617546 1.612357 1.484316 1.557586 1.807212 1.747331 1.532471 1.881013 1.484867 1.708902 1.668948 1.817245 1.956200 1.882494 1.716560 1.755595 1.586389 1.916622 2.001925 2.041224 1.738800 1.870716 1.845528 1.878614 2.076544 2.277850 1.904569 1.889793 1.697899 2.118259 1.826076 1.808768 1.972292 2.054092 2.243752 2.274452 2.129640 1.970928 1.952706 1.731805 1.804129 2.031866 2.265441 1.875059 2.042407 2.039150 2.172343 2.413938 2.158007 2.204850 2.290586 2.127353 2.003600 2.973993 2.583341 2.308675 2.348220 2.787782 2.842183 2.936886 2.244228 2.434222 2.158965 2.061864 2.396427 2.503744 2.471871 2.258078 2.316266 2.590596 2.368798 2.454053 2.523941 2.562931 2.392415 2.630614 2.378019 2.405673 2.263266 2.737304 2.513251 2.434395 2.802471 2.732099 2.743105 2.882428 2.891305 2.864439 2.787312 2.790037 2.871532 2.844949 2.831387 2.913186 2.935382 2.991778 2.924695 3.031298 2.777436 2.878873 2.741643 3.016202 2.828913 2.891001 2.937066 2.762977 2.749464 2.962057 2.706021 2.773182 2.639356 2.758900 2.617671 2.699865 2.821084 2.626588 2.888808 2.946431 2.805039 2.838902 3.034984 3.055638 2.877934 2.771941 3.749413 2.826596 3.084607 3.030870 3.060349 3.003264 4.774283 5.117608 5.359187 5.369557 5.361413 57.410948 57.408215 57.405809 57.410445 57.392045 57.412049 57.408150 57.407000 57.405898 57.402760 57.408283 57.400909 57.398460 57.391821 57.398159 57.392015 57.396859 57.397164 57.391301 57.398894 57.382758 57.382174 57.383972 80.066808 105.851773 105.846476 105.838725 105.841323 105.838992</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.311799180134D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20135.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T14:29:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.293162 -0.257899 -0.208584 -0.182193 -0.181854 0.039786 -0.307447 -0.221510 0.607277 0.485041 -0.748652 -0.484028 -0.376730 -0.434636 -0.382204 -0.376761 -0.407635 0.325107 0.172974 -0.239317 -0.237244 -0.241492 0.312164 -0.367892 -0.303794 -0.362995 -0.367225 0.352796 -0.540259 0.241457 0.264749 0.245936 0.240316 0.213056 0.249611 0.238403 0.241601 0.263286 0.259037 0.248358 0.231152 0.231550 0.234246 0.270664 0.287178 0.286987 0.286814 0.225278 0.246006 0.222681</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-14.21622 -10.04264 -9.98571 -9.97406 -9.96718 -9.95498 -9.95366 -9.94540 -9.94538 -9.94185 -9.94122 -9.92634 -9.92460 -9.91737 -9.91708 -9.91674 -9.91633 -9.91594 -9.91398 -9.91140 -9.91110 -9.90999 -9.90634 -9.89402 -1.11502 -1.01784 -0.97027 -0.95978 -0.94136 -0.82635 -0.79334 -0.78365 -0.75820 -0.74348 -0.71457 -0.70227 -0.68551 -0.68399 -0.67285 -0.67025 -0.63292 -0.63131 -0.58569 -0.57349 -0.57055 -0.55724 -0.55637 -0.53981 -0.52704 -0.51067 -0.50332 -0.48439 -0.47976 -0.47550 -0.47373 -0.45811 -0.44317 -0.43540 -0.42921 -0.42700 -0.42437 -0.41523 -0.41261 -0.41015 -0.40789 -0.40423 -0.40335 -0.39324 -0.38403 -0.38276 -0.37982 -0.37374 -0.36977 -0.36487 -0.35197 -0.34431 -0.33868 -0.33514 -0.33075 -0.32425 -0.32281 -0.31977 -0.31220 -0.30229 -0.29406 -0.28099 -0.27508 -0.27485 -0.26931 -0.26558 -0.26167 -0.26095 -0.24472 -0.24247 -0.23643 -0.23302 -0.23162 -0.19329</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.14770 -0.08971 -0.07083 -0.05664 -0.04782 -0.04370 -0.02862 -0.00891 0.04051 0.04285 0.05483 0.07318 0.07968 0.08207 0.08501 0.08920 0.09153 0.09529 0.09919 0.10119 0.11284 0.12321 0.13075 0.13208 0.13262 0.13760 0.13833 0.14164 0.14546 0.14764 0.15272 0.15633 0.15984 0.16138 0.16551 0.17026 0.17345 0.18074 0.18318 0.18745 0.19142 0.19333 0.19972 0.20248 0.20519 0.20921 0.21476 0.22149 0.22185 0.23114 0.23684 0.24072 0.24730 0.25540 0.25836 0.26628 0.26914 0.27878 0.28285 0.28678 0.29159 0.29523 0.29908 0.30004 0.30569 0.31121 0.31394 0.31653 0.32239 0.32709 0.33253 0.33394 0.33814 0.33932 0.34145 0.35144 0.35241 0.35700 0.35872 0.36417 0.37101 0.37449 0.37859 0.38538 0.38703 0.38919 0.39251 0.39744 0.40228 0.40333 0.40781 0.41479 0.41642 0.41909 0.42123 0.42730 0.43239 0.43289 0.44198 0.45189 0.45792 0.46601 0.47025 0.47681 0.48162 0.48434 0.49012 0.50186 0.50574 0.51409 0.52227 0.53462 0.54091 0.54832 0.55169 0.56184 0.57096 0.57325 0.59336 0.59605 0.60071 0.60385 0.61173 0.62102 0.62264 0.63600 0.64511 0.65246 0.65541 0.66548 0.66937 0.67871 0.69555 0.70347 0.71938 0.72736 0.73975 0.74902 0.76788 0.77969 0.78205 0.78790 0.80246 0.82717 0.84389 0.84711 0.85846 0.85862 0.87046 0.88557 0.89752 0.90252 0.90992 0.91347 0.92061 0.93611 0.94162 0.94899 0.95309 0.97181 0.98372 1.01050 1.01732 1.01995 1.03571 1.03990 1.05231 1.05296 1.05596 1.07220 1.07918 1.08845 1.10042 1.11398 1.12767 1.14136 1.14524 1.16892 1.19256 1.19665 1.20912 1.21839 1.24156 1.25316 1.28435 1.29669 1.34028 1.34878 1.35818 1.38064 1.39313 1.42884 1.44978 1.50122 1.50492 1.54001 1.71478 1.73810 1.78449 1.82788 22.23907 22.29170 22.36558 22.46365 22.50903 22.51562 22.53857 22.54332 22.54796 22.55916 22.57679 22.60013 22.62449 22.63341 22.64666 22.66914 22.68034 22.69131 22.70948 22.72348 22.74775 22.76993 22.78671 31.33637 41.44322 41.52946 41.54836 41.55439 41.56849</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332</array>
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                               delimiter="|"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="332">1.13241 0.85923 0.94746 0.92328 1.02245 1.22346 1.16603 0.23252 0.44357 0.34381 1.13233 0.85936 0.94540 0.90151 1.30510 1.02962 1.09419 0.47477 0.24633 0.27638 1.13253 0.85914 0.97463 0.86302 1.26086 1.04483 1.06910 0.42867 0.36295 0.25514 1.13277 0.85882 0.99199 0.93096 1.09619 1.11176 1.07644 0.31218 0.38759 0.30407 1.13277 0.85882 0.99201 0.93053 1.33412 1.03188 0.91853 0.44077 0.34452 0.21917 1.15967 0.83046 0.89543 0.64651 0.99442 0.96608 0.94623 0.17763 0.27470 0.08178 1.17430 0.81395 0.71779 0.68287 0.86175 0.86221 0.90604 0.07677 0.05677 0.18383 1.17448 0.81378 0.73966 0.68703 0.69787 0.87239 0.96829 0.03677 0.04804 0.17701 1.17437 0.81396 0.75109 0.40280 0.78987 0.89347 0.90622 0.16196 -0.17664 -0.33447 1.17437 0.81390 0.75339 0.40241 0.78883 0.89318 0.91114 0.19364 -0.18570 -0.27538 1.17425 0.81427 0.72364 0.71256 0.85868 0.92544 0.92235 0.14980 0.21607 0.22373 1.17440 0.81402 0.75118 0.56564 0.76868 0.91764 0.92450 0.25169 0.10172 0.19366 1.17436 0.81397 0.74789 0.56620 0.77433 0.92019 0.92314 0.24419 0.11406 0.11504 1.17440 0.81401 0.75344 0.56424 0.76214 0.92168 0.92626 0.24178 0.07125 0.20236 1.17438 0.81400 0.75179 0.55255 0.76889 0.93145 0.91404 0.22794 0.09406 0.14378 1.17434 0.81409 0.74857 0.54894 0.78978 0.93034 0.90714 0.24433 0.09400 0.10409 1.17431 0.81408 0.74414 0.54721 0.80492 0.91289 0.91962 0.27878 0.03955 0.14694 1.17448 0.81402 0.77587 0.32616 0.81493 0.76074 0.95101 0.18745 -0.02449 -0.09431 1.17458 0.81385 0.80447 0.22655 0.86793 0.77028 0.81890 0.05960 0.13587 0.09779 1.17441 0.81414 0.75526 0.52629 0.76206 0.92543 0.91733 0.23437 0.05881 0.05756 1.17441 0.81413 0.75461 0.53245 0.76381 0.91591 0.92546 0.23812 -0.01309 0.13351 1.17443 0.81416 0.75619 0.53928 0.75857 0.93941 0.90123 0.22642 0.13299 -0.00463 1.17438 0.81384 0.75784 0.49145 0.88448 0.80194 0.91175 -0.03839 0.14412 -0.17770 1.17439 0.81400 0.75465 0.57360 0.89307 0.78248 0.93181 0.03566 0.19972 0.16150 1.17439 0.81396 0.75460 0.58234 0.92522 0.77275 0.90889 0.09659 0.16252 0.10946 1.17438 0.81403 0.75473 0.56856 0.93616 0.77780 0.90216 0.14203 0.17753 0.10737 1.17438 0.81403 0.75508 0.56019 0.89443 0.79249 0.92880 0.06826 0.20429 0.15565 1.17443 0.81398 0.77219 0.35916 0.79689 0.82830 0.93763 -0.05313 0.14757 -0.16519 1.17435 0.81432 0.74831 0.68714 0.95792 0.92882 0.74837 0.18478 0.20821 0.08537 0.51694 0.25143 0.51236 0.23415 0.50991 0.25208 0.51000 0.25517 0.51091 0.27732 0.51667 0.25071 0.51687 0.25937 0.51496 0.24364 0.51579 0.24718 0.51171 0.23783 0.51570 0.24426 0.51563 0.25517 0.51579 0.25668 0.51549 0.25286 0.50824 0.21090 0.50954 0.21297 0.50607 0.20396 0.50616 0.20552 0.51169 0.26641 0.51294 0.24067 0.51182 0.26801</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.294207 -0.265009 -0.250869 -0.202762 -0.203108 0.027080 -0.336270 -0.215316 0.617380 0.530208 -0.720799 -0.463126 -0.393364 -0.431555 -0.372888 -0.355632 -0.382446 0.314134 0.230166 -0.225651 -0.239323 -0.238046 0.236308 -0.320886 -0.300726 -0.354760 -0.347590 0.388157 -0.537578 0.231626 0.253485 0.238008 0.234827 0.211763 0.232619 0.223760 0.241394 0.237038 0.250453 0.240039 0.229208 0.227531 0.231649 0.280853 0.277486 0.289969 0.288314 0.221895 0.246390 0.220173</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">-2.20370387e+00 -7.02893135e-01 2.85051548e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.6013 -1.7866 0.7245</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9238</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-202.2528 -155.2339 -157.7026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.4324 -1.4723 13.6469</array>
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                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288449</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H21NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.31365"
                        y3="-0.80389"
                        z3="-0.11484"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.39886"
                        y3="5.09788"
                        z3="0.19419"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.28408"
                        y3="-1.21952"
                        z3="2.10608"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.58944"
                        y3="1.56505"
                        z3="0.60782"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.84131"
                        y3="2.11307"
                        z3="-1.47587"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.67817"
                        y3="1.59212"
                        z3="-0.30607"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.65985"
                        y3="-0.60108"
                        z3="-0.74787"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.67593"
                        y3="-1.4123"
                        z3="0.13457"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5817"
                        y3="0.89831"
                        z3="-0.45444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.60777"
                        y3="-2.89959"
                        z3="-0.17065"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.10246"
                        y3="-1.14405"
                        z3="-0.56202"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.28633"
                        y3="1.82174"
                        z3="-1.49088"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.82344"
                        y3="1.41492"
                        z3="0.84123"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.87882"
                        y3="-3.84432"
                        z3="0.84834"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.27237"
                        y3="-3.36209"
                        z3="-1.46955"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.23457"
                        y3="3.20699"
                        z3="-1.24913"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.77247"
                        y3="2.80132"
                        z3="1.10854"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.47694"
                        y3="3.70292"
                        z3="0.05567"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.56355"
                        y3="-0.77961"
                        z3="0.96299"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.8331"
                        y3="-5.22979"
                        z3="0.57409"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.2182"
                        y3="-4.74512"
                        z3="-1.74362"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.50349"
                        y3="-5.68376"
                        z3="-0.72326"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.87715"
                        y3="-0.15924"
                        z3="0.59669"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.90866"
                        y3="-0.16546"
                        z3="1.57105"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.09898"
                        y3="0.42949"
                        z3="-0.67511"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.16064"
                        y3="0.40598"
                        z3="1.28213"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.34588"
                        y3="1.00818"
                        z3="-0.97652"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.35784"
                        y3="0.98439"
                        z3="0.00846"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.63441"
                        y3="5.65941"
                        z3="1.52622"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.36857"
                        y3="-0.75859"
                        z3="-1.80518"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.9057"
                        y3="-1.26368"
                        z3="1.20571"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.17051"
                        y3="-2.21205"
                        z3="-0.83364"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.80257"
                        y3="-0.57471"
                        z3="-1.19749"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.43768"
                        y3="-1.03297"
                        z3="0.48611"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.09435"
                        y3="1.44923"
                        z3="-2.5048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.05393"
                        y3="0.73332"
                        z3="1.66979"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.11275"
                        y3="-3.49338"
                        z3="1.86021"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.03898"
                        y3="-2.64052"
                        z3="-2.26114"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.00841"
                        y3="3.92036"
                        z3="-2.0475"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.96075"
                        y3="3.1611"
                        z3="2.12456"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.04469"
                        y3="-5.95162"
                        z3="1.37058"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.95299"
                        y3="-5.09344"
                        z3="-2.74813"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.4625"
                        y3="-6.75764"
                        z3="-0.93696"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.7063"
                        y3="-0.62214"
                        z3="2.54468"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.28917"
                        y3="0.43376"
                        z3="-1.40862"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.97587"
                        y3="0.4139"
                        z3="2.0098"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.54872"
                        y3="1.47307"
                        z3="-1.94445"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.88985"
                        y3="5.28875"
                        z3="2.25764"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.52285"
                        y3="6.74662"
                        z3="1.40326"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.65571"
                        y3="5.42762"
                        z3="1.88683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
               </bondArray>
               <formula concise="C23H21NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2497999999997</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/C23H21NO5/c1-16(17-10-14-21(28-2)15-11-17)22(18-6-4-3-5-7-18)29-23(25)19-8-12-20(13-9-19)24(26)27/h3-16,22H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,22,20,21,14,15,24,25,12,13,26,27,16,17,7,9,10,23,28,18,8,19,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:50OOO1O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s8;s7;s9;s9;s10;s10;s12;s13;s2s16s17;s1s3;s14;s15;s20s21;s19;s23;s23;s24;s25;s6s26s27;s2;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s24;s25;s26;s27;s29;s29;s29;/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-13962.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=000288449-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288449</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000267 0.000052 0.097996 0.024508</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">-2.331134e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2568.0542271700</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.313645"
                                 y3="-0.803892"
                                 z3="-0.114843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.398858"
                                 y3="5.097878"
                                 z3="0.194186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.284081"
                                 y3="-1.219521"
                                 z3="2.106082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.589443"
                                 y3="1.565046"
                                 z3="0.607822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.841307"
                                 y3="2.113066"
                                 z3="-1.475867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.678167"
                                 y3="1.592123"
                                 z3="-0.306065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.659853"
                                 y3="-0.601084"
                                 z3="-0.747872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.675928"
                                 y3="-1.412299"
                                 z3="0.134567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.581702"
                                 y3="0.898306"
                                 z3="-0.454439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.607768"
                                 y3="-2.899593"
                                 z3="-0.170652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.102456"
                                 y3="-1.144048"
                                 z3="-0.562017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.286328"
                                 y3="1.821742"
                                 z3="-1.490884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.823441"
                                 y3="1.414921"
                                 z3="0.841228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.878818"
                                 y3="-3.844318"
                                 z3="0.848343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.27237"
                                 y3="-3.36209"
                                 z3="-1.469548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.234571"
                                 y3="3.206992"
                                 z3="-1.249132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.772473"
                                 y3="2.801318"
                                 z3="1.108539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.476941"
                                 y3="3.70292"
                                 z3="0.05567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.563549"
                                 y3="-0.779611"
                                 z3="0.962992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.833099"
                                 y3="-5.229794"
                                 z3="0.574094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.218195"
                                 y3="-4.74512"
                                 z3="-1.743622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.503485"
                                 y3="-5.683756"
                                 z3="-0.723255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.87715"
                                 y3="-0.159241"
                                 z3="0.596691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.908656"
                                 y3="-0.16546"
                                 z3="1.571053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.098976"
                                 y3="0.429494"
                                 z3="-0.675114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.160639"
                                 y3="0.405975"
                                 z3="1.282131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.345883"
                                 y3="1.008176"
                                 z3="-0.976522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.357837"
                                 y3="0.984393"
                                 z3="0.008464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.634414"
                                 y3="5.659406"
                                 z3="1.526221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.368571"
                                 y3="-0.758585"
                                 z3="-1.805181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.905695"
                                 y3="-1.263683"
                                 z3="1.20571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.170509"
                                 y3="-2.212049"
                                 z3="-0.833635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.802574"
                                 y3="-0.574712"
                                 z3="-1.197492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.437681"
                                 y3="-1.032974"
                                 z3="0.486114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.094348"
                                 y3="1.449227"
                                 z3="-2.504804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.053931"
                                 y3="0.733321"
                                 z3="1.669787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.112747"
                                 y3="-3.493378"
                                 z3="1.860209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.038983"
                                 y3="-2.640519"
                                 z3="-2.261139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.008415"
                                 y3="3.920362"
                                 z3="-2.0475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.960746"
                                 y3="3.161097"
                                 z3="2.124558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.044694"
                                 y3="-5.951621"
                                 z3="1.370578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.952991"
                                 y3="-5.093444"
                                 z3="-2.748127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.462499"
                                 y3="-6.757644"
                                 z3="-0.93696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.706301"
                                 y3="-0.622139"
                                 z3="2.544675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.28917"
                                 y3="0.433758"
                                 z3="-1.408615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.975866"
                                 y3="0.413901"
                                 z3="2.009797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.548719"
                                 y3="1.473071"
                                 z3="-1.944453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.889851"
                                 y3="5.288747"
                                 z3="2.257637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.52285"
                                 y3="6.746621"
                                 z3="1.403263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.655707"
                                 y3="5.427616"
                                 z3="1.886826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2497999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21NO5/c1-16(17-10-14-21(28-2)15-11-17)22(18-6-4-3-5-7-18)29-23(25)19-8-12-20(13-9-19)24(26)27/h3-16,22H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,22,20,21,14,15,24,25,12,13,26,27,16,17,7,9,10,23,28,18,8,19,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:50OOO1O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s8;s7;s9;s9;s10;s10;s12;s13;s2s16s17;s1s3;s14;s15;s20s21;s19;s23;s23;s24;s25;s6s26s27;s2;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 6.266937 0.000000 2.337206 7.124818 0.000000 7.333944 9.666517 7.053807 0.000000 6.945824 8.921799 7.404003 2.280744 0.000000 6.455948 8.819235 6.543696 1.290870 1.290904 0.000000 2.438555 5.782193 4.146597 9.595806 8.953564 8.632956 0.000000 1.512673 6.550465 2.786695 8.798006 8.457572 7.956345 1.550767 0.000000 2.856026 4.253299 4.387958 9.256503 8.571233 8.290285 1.529830 2.550735 0.000000 2.463703 8.044779 3.403712 9.366605 9.072985 8.560298 2.592915 1.519818 3.931046 0.000000 3.830243 6.514271 5.134798 11.091637 10.503444 10.159367 1.552564 2.538745 2.548622 3.075479 0.000000 3.560747 3.685809 5.366046 9.124131 8.132868 8.055414 2.561576 3.670654 1.419224 4.949188 3.599587 0.000000 3.483716 3.763390 4.265775 9.416974 8.996343 8.580502 2.572212 3.131985 1.415656 4.595301 3.186424 2.427497 0.000000 3.552701 8.981160 3.626238 10.051394 10.024605 9.380595 3.698173 2.542707 4.968276 1.415742 3.771623 6.143475 5.343403 0.000000 3.049386 8.695289 4.449525 9.507904 8.976735 8.614400 3.173181 2.556898 4.571189 1.418988 3.708465 5.282109 5.528593 2.443960 0.000000 4.589527 2.384451 6.098777 9.165560 8.152784 8.130720 3.864398 4.854334 2.466185 6.232687 4.784629 1.407139 2.815651 7.365252 6.642835 0.000000 4.532112 2.499963 5.148277 9.456456 9.019426 8.653125 3.877536 4.461569 2.469969 5.957621 4.486148 2.820090 1.412852 6.710499 6.847221 2.452045 0.000000 5.002027 1.403991 6.004820 9.331382 8.606189 8.431613 4.382190 5.178157 2.852551 6.663322 5.149460 2.442743 2.443789 7.612285 7.327458 1.416755 1.417307 0.000000 1.389887 6.626598 1.256295 6.475721 6.493870 5.778836 3.653662 2.470190 3.836290 3.239458 4.922405 4.572783 4.037635 3.920552 3.994627 5.349390 4.896252 5.491894 0.000000 4.729903 10.350132 4.786620 10.821747 10.817414 10.184908 4.884268 3.845927 6.258746 2.456676 4.809787 7.361638 6.723420 1.413098 2.824749 8.640873 8.103506 8.970879 5.069447 0.000000 4.359405 10.101172 5.432026 10.310514 9.845962 9.475602 4.499214 3.852896 5.947218 2.456007 4.762654 6.657962 6.870544 2.822437 1.410965 8.032037 8.215798 8.728761 5.121097 2.446390 0.000000 5.059541 10.857579 5.579421 10.945884 10.737915 10.231744 5.212614 4.360154 6.675204 2.840389 5.233507 7.585156 7.387903 2.448332 2.449592 8.936243 8.772815 9.469109 5.582714 1.413450 1.415478 0.000000 2.391953 6.788487 2.437278 5.017868 5.017312 4.281352 4.752628 3.795797 4.701557 4.499222 6.169938 5.061305 4.963199 5.267866 4.944397 5.625374 5.535873 5.845263 1.498193 6.283070 6.007371 6.609933 0.000000 3.692298 7.600539 2.878488 4.179792 4.803732 3.779267 6.047766 4.963518 5.947962 5.559416 7.393464 6.349196 5.990591 6.080807 6.078213 6.766067 6.425801 6.801868 2.499289 7.008969 6.999375 7.428488 1.418952 0.000000 2.766927 6.540642 3.707849 4.806214 4.180988 3.781337 4.869686 4.277579 4.709271 5.007719 6.398952 4.672764 5.244097 6.034007 5.135485 5.179153 5.704207 5.673480 2.550071 7.003519 6.238747 7.095905 1.418909 2.460654 0.000000 4.840923 8.137849 4.283554 2.774388 3.653130 2.496438 7.187085 6.220011 6.979773 6.805283 8.607101 7.159427 7.070342 7.397851 7.161539 7.426419 7.337291 7.512092 3.800858 8.257609 8.038707 8.555039 2.450228 1.406227 2.842853 0.000000 4.173515 7.148305 4.882593 3.652524 2.774395 2.496008 6.221805 5.684347 5.951547 6.360719 7.764125 5.713865 6.444394 7.360321 6.377347 6.004213 6.707989 6.498642 3.833964 8.254607 7.383743 8.268160 2.448477 2.838790 1.407301 2.475477 0.000000 5.003590 7.912533 5.084558 2.382531 2.382819 1.487123 7.234207 6.493563 6.955494 7.120806 8.742555 6.862516 7.242210 7.932069 7.264686 7.069748 7.439940 7.355733 4.291789 8.789980 8.184697 8.908127 2.794229 2.421564 2.424385 1.412686 1.412379 0.000000 7.060686 1.464622 7.494897 10.133448 9.665759 9.433932 6.660772 7.270791 5.156924 8.785775 7.266558 4.894053 4.303557 9.557783 9.602978 3.725157 2.891744 2.452581 7.211459 10.960079 10.997805 11.619228 7.421246 8.040939 7.389373 8.592489 7.978823 8.546982 0.000000 2.661206 6.188420 4.748368 9.563883 8.703845 8.516054 1.107950 2.160953 2.148306 2.799004 2.168040 2.600699 3.454637 4.099121 2.844740 4.006613 4.617988 4.835239 4.032437 5.093073 4.149652 5.116273 4.914707 6.292843 4.758945 7.315619 6.038469 7.181354 7.235988 0.000000 2.118936 6.460329 2.368067 8.973659 8.866190 8.243546 2.196423 1.105544 2.808430 2.158549 2.822221 4.115379 2.854825 2.605400 3.458528 5.110904 4.157521 5.129918 2.527925 4.016746 4.614284 4.839393 3.987557 4.951519 4.737271 6.292377 6.123933 6.761588 6.968710 3.087854 0.000000 4.168329 7.591455 5.428666 11.494382 10.924996 10.571020 2.210123 2.792839 3.513176 2.734941 1.104099 4.500398 4.216002 3.277987 3.182167 5.769445 5.555213 6.216582 5.262229 4.068411 3.995082 4.379264 6.544771 7.751492 6.805095 8.985463 8.178411 9.146533 8.359923 2.510665 3.191819 0.000000 4.623325 6.316082 6.099462 11.730975 10.981523 10.739448 2.189545 3.500264 2.766619 4.082433 1.103693 3.487200 3.468715 4.839846 4.506199 4.571498 4.564720 5.027636 5.788346 5.798800 5.526150 6.100100 6.928955 8.203377 6.993762 9.351442 8.303717 9.370073 7.140291 2.515445 3.826483 1.792420 0.000000 4.173883 6.467563 4.995411 11.329695 10.927238 10.480890 2.206790 2.809760 2.838863 3.453117 1.106025 4.084880 2.953653 3.818723 4.389600 5.083511 4.226361 5.143780 5.030299 4.940130 5.396002 5.630440 6.375949 7.476519 6.798172 8.754160 8.178598 9.036540 7.008676 3.099442 2.642347 1.789787 1.782605 0.000000 3.736223 4.548618 5.834330 9.225512 8.029571 8.078791 2.758692 3.915314 2.178308 4.959563 3.812085 1.097113 3.424717 6.269902 4.989607 2.164743 3.917174 3.432424 4.904869 7.359157 6.302141 7.375804 5.289540 6.652058 4.687386 7.386076 5.668005 6.939977 5.853754 2.332189 4.600368 4.528597 3.624897 4.538515 0.000000 3.613460 4.653588 3.891821 9.737258 9.535413 8.993946 2.789446 2.976488 2.182328 4.321651 3.099172 3.429827 1.097367 4.796920 5.459100 3.912862 2.161210 3.428820 3.984305 6.184635 6.710783 7.022066 5.124818 6.030754 5.669508 7.232389 6.930809 7.599825 4.946000 3.843293 2.349859 4.023565 3.604163 2.536857 4.342871 0.000000 3.790901 8.755979 3.312954 10.143187 10.287302 9.552665 3.932782 2.738529 4.986422 2.175312 3.917330 6.285734 5.063083 1.096246 3.436677 7.387679 6.373652 7.428035 3.915621 2.178861 3.918505 3.441401 5.350909 6.031015 6.289308 7.409082 7.622839 8.083802 9.173720 4.580352 2.332976 3.623946 5.010321 3.653361 6.594166 4.334406 0.000000 2.916488 8.231687 4.779367 9.171183 8.399501 8.176654 3.012722 2.766520 4.262327 2.181919 3.809371 4.696907 5.408841 3.438507 1.096244 6.053674 6.631237 6.904676 4.052914 3.920907 2.174692 3.441241 4.777841 6.032866 4.667681 6.990848 5.847244 6.885982 9.261655 2.348910 3.829610 3.468113 4.423067 4.656474 4.230743 5.558326 4.343483 0.000000 5.378288 2.562059 6.994725 9.301689 8.075346 8.218080 4.749408 5.771416 3.464004 7.084833 5.678020 2.188895 3.909764 8.288121 7.342336 1.094274 3.434622 2.165669 6.145552 9.519918 8.706743 9.708123 6.223546 7.346118 5.562397 7.841848 6.188403 7.305893 4.023385 4.699040 6.121131 6.614725 5.360553 6.070920 2.514562 5.006851 8.381206 6.635556 0.000000 5.267181 2.791626 5.451519 9.800713 9.567527 9.110457 4.742931 5.150415 3.451829 6.620461 5.201486 3.914094 2.171386 7.202439 7.636765 3.451264 1.094158 2.192701 5.412862 8.607124 8.972601 9.405587 6.063354 6.769212 6.395358 7.682090 7.350193 7.923229 2.589604 5.581884 4.640700 6.251810 5.327721 4.738783 5.011201 2.471760 6.713495 7.522384 4.346204 0.000000 5.630464 11.117588 5.325122 11.473029 11.633161 10.925282 5.787443 4.719021 7.109189 3.446907 5.575129 8.286828 7.426480 2.177377 3.920264 9.527808 8.787051 9.753255 5.806784 1.095533 3.440492 2.179173 7.037857 7.619418 7.878673 8.884425 9.110761 9.537088 11.627035 6.095733 4.692895 4.833430 6.565976 5.540916 8.354257 6.767314 2.507455 5.016395 10.447039 9.189628 0.000000 5.073776 10.705642 6.332533 10.605951 9.985736 9.727936 5.205353 4.731109 6.619273 3.447476 5.504174 7.153897 7.664259 3.918171 2.175857 8.531510 8.972829 9.357335 5.889096 3.439525 1.095761 2.179821 6.598778 7.606094 6.641892 8.522664 7.671289 8.528997 11.692776 4.656610 5.586371 4.724419 6.135364 6.252263 6.645935 7.608095 5.014180 2.502278 9.102390 9.793446 4.346494 0.000000 6.119061 11.946115 6.556024 11.682778 11.503282 11.004806 6.274762 5.455862 7.752355 3.936101 6.214693 8.636631 8.473779 3.442106 3.442323 9.999376 9.862751 10.556411 6.591780 2.180586 2.181889 1.095712 7.552765 8.297832 8.025436 9.373446 9.134006 9.731869 12.713134 6.128906 5.913634 5.292110 7.032256 6.606716 8.379147 8.089644 4.347690 4.345519 10.749471 10.488044 2.512639 2.511869 0.000000 4.028169 8.019105 2.533057 4.859421 5.785704 4.675646 6.295786 5.063290 6.266531 5.583098 7.502206 6.869107 6.134280 5.855194 6.281014 7.312143 6.618120 7.194948 2.667940 6.761644 7.126720 7.349941 2.167120 1.094277 3.441194 2.183148 3.932661 3.426497 8.307725 6.685371 4.845092 7.825044 8.389831 7.446001 7.268702 5.981887 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6.954698 8.095214 6.844503 6.077532 7.144401 6.729138 4.736988 8.957424 7.837710 8.845126 3.451956 3.931062 2.191353 3.453112 1.092776 2.169646 8.234204 6.325663 6.867604 8.625573 8.631075 8.716106 5.670870 7.563395 8.437610 6.170002 6.073022 7.859988 9.869233 8.001900 9.688757 5.025121 2.544181 4.335283 0.000000 6.725573 2.133858 6.863418 9.406714 9.153950 8.804118 6.657034 7.032582 5.206725 8.545471 7.363893 5.121399 4.228987 9.241164 9.439818 4.092672 2.878672 2.776361 6.672349 10.652570 10.823109 11.376767 6.828588 7.296947 6.937154 7.835911 7.496398 7.913270 1.107579 7.301088 6.636350 8.427295 7.402839 7.042293 6.120831 4.738413 8.793938 9.166055 4.518931 2.385670 11.276379 11.563964 12.470109 7.493035 6.864291 8.423991 7.860979 0.000000 8.012208 2.048315 8.475390 10.512627 9.985907 9.836022 7.657344 8.300292 6.136555 9.816518 8.283727 5.717208 5.369661 10.625004 10.583137 4.432525 3.964163 3.328998 8.146402 12.024882 11.986039 12.652093 8.228091 8.792399 8.098581 9.213441 8.546061 9.082543 1.099819 8.163702 8.036472 9.379566 8.097097 8.064108 6.596892 6.042587 10.258390 10.185681 4.490005 3.683477 12.707283 12.644589 13.746496 9.107440 7.892426 9.833716 8.710998 1.804450 0.000000 7.348996 2.133876 7.730099 11.023538 10.605999 10.326712 6.654215 7.333101 5.210533 8.818712 7.027317 5.127031 4.229381 9.497607 9.705899 4.096954 2.878068 2.777984 7.562093 10.891536 11.072767 11.614955 7.968057 8.629778 8.041215 9.310091 8.760849 9.353468 1.107611 7.318246 6.949816 8.125910 6.845163 6.656779 6.127955 4.737684 9.053484 9.441804 4.523749 2.382561 11.504300 11.810172 12.698996 8.803831 7.762110 9.982811 9.067573 1.809705 1.804708 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H21NO5</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="-0.668117"
                                 y3="-0.657559"
                                 z3="-0.075336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.32943"
                                 y3="5.528746"
                                 z3="-0.170331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.258369"
                                 y3="-1.176251"
                                 z3="2.166448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.550237"
                                 y3="-1.844226"
                                 z3="0.448051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.076769"
                                 y3="-1.129433"
                                 z3="-1.665404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.728805"
                                 y3="-1.438391"
                                 z3="-0.461286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.654953"
                                 y3="0.605763"
                                 z3="-0.710194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.145158"
                                 y3="-0.523596"
                                 z3="0.222293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.859729"
                                 y3="1.899153"
                                 z3="-0.522734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.806596"
                                 y3="-1.877129"
                                 z3="0.021556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.173663"
                                 y3="0.831739"
                                 z3="-0.480172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.198571"
                                 y3="2.505279"
                                 z3="-1.622588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.776791"
                                 y3="2.544148"
                                 z3="0.734718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.457213"
                                 y3="-2.514581"
                                 z3="1.105381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.781598"
                                 y3="-2.519745"
                                 z3="-1.243333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.482934"
                                 y3="3.708261"
                                 z3="-1.478576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.06034"
                                 y3="3.750026"
                                 z3="0.90415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.41008"
                                 y3="4.335977"
                                 z3="-0.210562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.154055"
                                 y3="-0.992382"
                                 z3="0.99411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.088598"
                                 y3="-3.766348"
                                 z3="0.928518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.404384"
                                 y3="-3.773407"
                                 z3="-1.420231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.064546"
                                 y3="-4.398627"
                                 z3="-0.335398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.589679"
                                 y3="-1.099484"
                                 z3="0.579265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.528891"
                                 y3="-1.541022"
                                 z3="1.546916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.017694"
                                 y3="-0.765277"
                                 z3="-0.731618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.889965"
                                 y3="-1.65691"
                                 z3="1.212966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.377301"
                                 y3="-0.873126"
                                 z3="-1.078506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.291364"
                                 y3="-1.320061"
                                 z3="-0.098939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.440597"
                                 y3="6.212278"
                                 z3="1.120228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.51406"
                                 y3="0.265741"
                                 z3="-1.755224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.235765"
                                 y3="-0.219986"
                                 z3="1.281462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.753318"
                                 y3="-0.087308"
                                 z3="-0.676095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.540461"
                                 y3="1.627983"
                                 z3="-1.150689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.375639"
                                 y3="1.151585"
                                 z3="0.559153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.245851"
                                 y3="2.027018"
                                 z3="-2.608838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.273365"
                                 y3="2.106492"
                                 z3="1.609981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.457137"
                                 y3="-2.035259"
                                 z3="2.091284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.262017"
                                 y3="-2.046273"
                                 z3="-2.084529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.02613"
                                 y3="4.177609"
                                 z3="-2.325925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.015805"
                                 y3="4.215481"
                                 z3="1.893367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.588985"
                                 y3="-4.250187"
                                 z3="1.774513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.375477"
                                 y3="-4.264974"
                                 z3="-2.399118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.549106"
                                 y3="-5.3716"
                                 z3="-0.473642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.169808"
                                 y3="-1.786532"
                                 z3="2.551021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.281229"
                                 y3="-0.417317"
                                 z3="-1.459884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.636788"
                                 y3="-1.997133"
                                 z3="1.934534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.740942"
                                 y3="-0.620313"
                                 z3="-2.077512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.944836"
                                 y3="5.574475"
                                 z3="1.872347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.052817"
                                 y3="7.10396"
                                 z3="0.921002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.553152"
                                 y3="6.519496"
                                 z3="1.500863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2497999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21NO5/c1-16(17-10-14-21(28-2)15-11-17)22(18-6-4-3-5-7-18)29-23(25)19-8-12-20(13-9-19)24(26)27/h3-16,22H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,22,20,21,14,15,24,25,12,13,26,27,16,17,7,9,10,23,28,18,8,19,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:50OOO1O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s8;s7;s9;s9;s10;s10;s12;s13;s2s16s17;s1s3;s14;s15;s20s21;s19;s23;s23;s24;s25;s6s26s27;s2;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1465090 0.1143142 0.0724437</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 18807 LenP2D= 56867.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 332 RedAO= T EigKep= 6.00D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 315 317 317 317 317 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.56979221034</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.63965410776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069861897422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.27978322808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.359870879679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92486289367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.645079665592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.93078211091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005919217234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.94397567204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013193561138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.11622070163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172245029587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.11026030176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005960399874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.11991655102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009656249267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15889636702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038979815995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15902101971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124652693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15907442299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053403277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15903023106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044191933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15904102967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010798617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15902620781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014821858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15904122662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015018809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15904267896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001452333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15904269779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15904269942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15904269968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.15904269968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1318.15904270</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.311799267873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.210315188138e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.012302650396e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353854 IEndB=      353854 NGot=   402653184 MDV=   402426527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402426527 LenY=   402315862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652348 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= 670000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 6.65D+02 1.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 3.90D+02 3.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 1.77D+00 9.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 9.55D-04 3.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 1.78D-07 3.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 2.53D-11 9.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 7.74D-15 1.62D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 733 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 278.70 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">316.607 45.752 271.219 -15.179 -1.165 248.288</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">530.102 83.932 434.760 -52.558 -37.150 636.906</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">PT11595.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T15:18:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.81635 -18.80583 -18.80581 -18.79485 -18.77170 -14.21622 -10.04263 -9.98570 -9.97406 -9.96719 -9.95496 -9.95367 -9.94540 -9.94537 -9.94184 -9.94122 -9.92632 -9.92460 -9.91736 -9.91708 -9.91674 -9.91632 -9.91593 -9.91401 -9.91141 -9.91111 -9.91000 -9.90636 -9.89402 -1.11502 -1.01784 -0.97027 -0.95978 -0.94136 -0.82635 -0.79334 -0.78366 -0.75819 -0.74348 -0.71456 -0.70227 -0.68550 -0.68400 -0.67286 -0.67025 -0.63292 -0.63131 -0.58569 -0.57350 -0.57054 -0.55724 -0.55638 -0.53981 -0.52705 -0.51067 -0.50332 -0.48440 -0.47976 -0.47550 -0.47373 -0.45810 -0.44318 -0.43540 -0.42921 -0.42700 -0.42437 -0.41524 -0.41260 -0.41014 -0.40788 -0.40424 -0.40335 -0.39324 -0.38403 -0.38277 -0.37982 -0.37375 -0.36977 -0.36487 -0.35197 -0.34432 -0.33868 -0.33514 -0.33075 -0.32425 -0.32281 -0.31978 -0.31220 -0.30229 -0.29406 -0.28100 -0.27507 -0.27486 -0.26932 -0.26557 -0.26167 -0.26094 -0.24472 -0.24247 -0.23643 -0.23301 -0.23162 -0.19330</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.14769 -0.08971 -0.07082 -0.05663 -0.04781 -0.04371 -0.02862 -0.00890 0.04050 0.04285 0.05484 0.07317 0.07967 0.08207 0.08502 0.08920 0.09153 0.09529 0.09920 0.10119 0.11286 0.12323 0.13074 0.13210 0.13262 0.13762 0.13833 0.14166 0.14546 0.14764 0.15274 0.15634 0.15985 0.16138 0.16550 0.17026 0.17347 0.18074 0.18319 0.18744 0.19144 0.19334 0.19976 0.20255 0.20519 0.20923 0.21479 0.22150 0.22182 0.23114 0.23689 0.24079 0.24730 0.25548 0.25840 0.26629 0.26917 0.27879 0.28277 0.28677 0.29158 0.29523 0.29909 0.30004 0.30568 0.31123 0.31393 0.31657 0.32237 0.32713 0.33252 0.33398 0.33815 0.33932 0.34148 0.35142 0.35241 0.35702 0.35872 0.36416 0.37106 0.37452 0.37861 0.38537 0.38702 0.38918 0.39249 0.39747 0.40227 0.40333 0.40783 0.41482 0.41645 0.41904 0.42124 0.42727 0.43240 0.43285 0.44198 0.45190 0.45797 0.46601 0.47024 0.47677 0.48163 0.48431 0.49008 0.50186 0.50575 0.51406 0.52226 0.53462 0.54092 0.54829 0.55169 0.56186 0.57096 0.57318 0.59335 0.59604 0.60070 0.60387 0.61175 0.62103 0.62261 0.63600 0.64511 0.65247 0.65533 0.66546 0.66936 0.67869 0.69557 0.70348 0.71935 0.72736 0.73976 0.74902 0.76786 0.77968 0.78205 0.78790 0.80250 0.82716 0.84387 0.84712 0.85844 0.85862 0.87043 0.88557 0.89753 0.90251 0.90993 0.91348 0.92061 0.93611 0.94162 0.94902 0.95311 0.97183 0.98376 1.01052 1.01733 1.01996 1.03574 1.03989 1.05235 1.05297 1.05600 1.07221 1.07918 1.08846 1.10056 1.11398 1.12767 1.14135 1.14521 1.16894 1.19257 1.19664 1.20913 1.21841 1.24156 1.25320 1.28433 1.29674 1.34032 1.34883 1.35818 1.38066 1.39314 1.42884 1.44976 1.50122 1.50493 1.54001 1.71480 1.73810 1.78446 1.82788 22.23908 22.29169 22.36558 22.46366 22.50902 22.51562 22.53857 22.54333 22.54796 22.55918 22.57678 22.60012 22.62450 22.63342 22.64665 22.66914 22.68035 22.69132 22.70947 22.72347 22.74776 22.76993 22.78670 31.33638 41.44323 41.52946 41.54836 41.55439 41.56849</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.294342 -0.264996 -0.250977 -0.202791 -0.203116 0.027045 -0.336132 -0.215564 0.617032 0.530499 -0.720741 -0.463034 -0.393173 -0.431814 -0.372863 -0.355643 -0.382558 0.314242 0.230503 -0.225614 -0.239370 -0.238018 0.236707 -0.321037 -0.300978 -0.354871 -0.347764 0.388440 -0.537628 0.231604 0.253533 0.237993 0.234828 0.211738 0.232592 0.223755 0.241411 0.236989 0.250459 0.240076 0.229188 0.227545 0.231627 0.280923 0.277485 0.289990 0.288334 0.221899 0.246396 0.220192</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.294342 -0.264996 -0.250977 -0.202791 -0.203116 0.027045 -0.104528 0.037969 0.617032 0.530499 -0.036182 -0.230442 -0.169418 -0.190403 -0.135874 -0.105185 -0.142482 0.314242 0.230503 0.003574 -0.011825 -0.006391 0.236707 -0.040114 -0.023493 -0.064881 -0.059430 0.388440 0.150860</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">-2.25915884e+00 4.56446811e-01 3.43840054e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.16606583e+02 4.57519595e+01 2.71219419e+02 -1.51786521e+01 -1.16530378e+00 2.48288368e+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">-5.1585 -4.1556 -0.0003 0.0003 0.0005 3.6268 9.2218 12.7808 21.7441</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                             dictRef="cc:molmass">391.14197</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="144">12.58 17.16 31.22 35.94 44.32 58.50 68.93 89.89 94.02 114.44 128.95 168.93 205.05 221.36 248.41 284.77 297.26 316.77 330.87 346.25 363.86 380.09 388.71 407.84 471.60 512.19 577.68 584.78 588.29 594.53 626.50 657.45 699.16 702.38 714.38 734.31 754.06 793.55 823.10 886.65 892.66 897.59 911.45 939.81 977.32 985.26 1010.04 1030.83 1060.28 1099.15 1107.63 1111.67 1152.50 1164.79 1172.42 1199.02 1212.49 1226.22 1239.88 1267.25 1277.40 1319.67 1343.56 1349.56 1383.74 1404.84 1420.83 1426.16 1434.61 1437.08 1441.43 1445.97 1453.85 1459.28 1477.36 1521.35 1548.19 1556.92 1567.64 1594.24 1599.24 1600.65 1635.43 1665.59 1689.37 1690.38 1699.15 1711.13 1742.84 1748.08 1755.99 1773.33 1783.40 1799.06 1848.13 1858.51 1874.96 1880.85 1913.35 1948.64 1965.94 1997.08 2000.33 2002.47 2022.67 2034.87 2043.93 2067.78 2079.72 2111.20 2118.94 2120.82 2121.79 2124.66 2135.46 2162.44 2280.84 2284.84 2295.22 2315.52 2321.54 2326.82 2335.96 4256.87 4292.49 4306.51 4367.74 4382.52 4429.65 4448.80 4483.27 4490.89 4494.91 4496.65 4501.02 4517.28 4532.34 4547.35 4552.73 4555.13 4555.44 4570.19 4586.56 4595.28</array>
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                             units="nonsi:hartree">-1317.745611</scalar>
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                             units="nonsi:hartree">-1317.744667</scalar>
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                             units="nonsi:hartree">-1317.834633</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">189.348</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.784</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.227</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.902</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.902</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.898</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.624</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.876</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.406</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.152</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.073</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.739</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.728</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.595</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.682</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.513</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.620</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.563</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.467</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.939</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.451</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.442</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.915</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.393</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.775</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.281</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.694</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.688</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.258</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.667</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.416</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">29.628259</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.482957</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.532730</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.031039</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2497999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H21NO5/c1-16(17-10-14-21(28-2)15-11-17)22(18-6-4-3-5-7-18)29-23(25)19-8-12-20(13-9-19)24(26)27/h3-16,22H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,22,20,21,14,15,24,25,12,13,26,27,16,17,7,9,10,23,28,18,8,19,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:50OOO1O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s8;s7;s9;s9;s10;s10;s12;s13;s2s16s17;s1s3;s14;s15;s20s21;s19;s23;s23;s24;s25;s6s26s27;s2;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
