<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299022</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.83162"
                        y3="-1.15254"
                        z3="0.3029"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.28362"
                        y3="2.48728"
                        z3="0.68462"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.34992"
                        y3="0.39124"
                        z3="-1.49581"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.01521"
                        y3="-0.03822"
                        z3="-0.99141"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.44003"
                        y3="-0.31237"
                        z3="-0.70603"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.96945"
                        y3="0.94654"
                        z3="-0.54555"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.44968"
                        y3="0.17809"
                        z3="-3.01062"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.25615"
                        y3="0.52786"
                        z3="-0.11904"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.35752"
                        y3="-1.37168"
                        z3="-0.98133"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.80494"
                        y3="0.17116"
                        z3="0.56505"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.55882"
                        y3="-0.88396"
                        z3="-0.13641"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.63547"
                        y3="-1.81788"
                        z3="-0.54979"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.09389"
                        y3="-1.45008"
                        z3="-1.2043"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.67445"
                        y3="2.34573"
                        z3="-0.50451"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.21703"
                        y3="1.49001"
                        z3="0.3134"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.81342"
                        y3="-0.45867"
                        z3="1.30458"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.6109"
                        y3="3.25678"
                        z3="-0.08191"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.09937"
                        y3="-2.07693"
                        z3="-0.46499"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.90359"
                        y3="2.82716"
                        z3="0.32972"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.13417"
                        y3="1.37953"
                        z3="1.15317"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.46548"
                        y3="-1.58112"
                        z3="0.79013"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.27555"
                        y3="-2.54935"
                        z3="0.31694"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.2489"
                        y3="1.11757"
                        z3="2.33308"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.69765"
                        y3="-2.45134"
                        z3="0.83182"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.48056"
                        y3="1.50349"
                        z3="-1.32567"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.69492"
                        y3="0.78132"
                        z3="-3.53174"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.43361"
                        y3="0.47837"
                        z3="-3.3892"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.27847"
                        y3="-0.8645"
                        z3="-3.29937"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.35933"
                        y3="-2.12717"
                        z3="-1.30811"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.84527"
                        y3="-2.88044"
                        z3="-0.56254"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.82289"
                        y3="-1.84935"
                        z3="-2.18094"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.3274"
                        y3="2.67742"
                        z3="-0.8040"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.19931"
                        y3="1.13009"
                        z3="0.62712"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.09697"
                        y3="-0.06757"
                        z3="2.28158"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.37517"
                        y3="4.32058"
                        z3="-0.05262"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.60144"
                        y3="-2.95506"
                        z3="-0.86958"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.62882"
                        y3="3.56946"
                        z3="0.65542"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.25328"
                        y3="-2.06584"
                        z3="1.36257"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.61217"
                        y3="-3.11709"
                        z3="0.99148"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.21729"
                        y3="-2.94277"
                        z3="-0.71236"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.28885"
                        y3="0.69024"
                        z3="1.99281"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.67837"
                        y3="0.40471"
                        z3="3.0456"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.00879"
                        y3="2.04484"
                        z3="2.87243"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.16816"
                        y3="-3.4389"
                        z3="0.89675"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.31631"
                        y3="-1.82135"
                        z3="0.1770"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.73029"
                        y3="-1.99154"
                        z3="1.82962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C22H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2341999999998</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/C22H22O2/c1-4-24-22-14-13-18(20-11-7-8-12-21(20)22)15(2)17-9-5-6-10-19(17)16(3)23/h5-15H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,7,23,22,18,21,17,19,13,16,14,15,9,12,3,20,5,4,10,6,8,11,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:46OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s4;s5;s1s8;s9s11;s5;s6;s8;s10;s14;s13;s15s17;s2s10;s16s18;s1;s20;s22;s3;s7;s7;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/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-20111.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=000299022.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">000299022</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">11 22 20 4 5 7 25 6 9 10 13 8 14 26 27 28 11 15 12 29 16 20 12 30 18 31 17 32 19 33 21 34 19 35 21 36 37 23 38 24 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.373 1.4657 1.212 1.5174 1.5189 1.533 1.1327 1.4419 1.3767 1.408 1.4036 1.4187 1.4305 1.0978 1.0962 1.0953 1.444 1.4269 1.4207 1.0915 1.4002 1.502 1.3768 1.0832 1.3966 1.0894 1.3731 1.097 1.3735 1.0922 1.3963 1.0899 1.423 1.09 1.3983 1.0894 1.0877 1.4982 1.0878 1.5156 1.1034 1.1035 1.1046 1.0956 1.0993 1.0958 1.0993 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 4 4 4 5 5 7 3 3 6 3 3 10 4 4 8 3 3 3 26 26 27 6 6 11 4 4 12 5 5 16 1 1 8 9 9 11 5 5 18 6 6 17 8 8 19 10 10 21 14 14 19 13 13 21 15 15 17 2 2 10 16 16 18 1 1 1 24 24 39 20 20 20 41 41 42 22 22 22 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">22 5 7 25 7 25 25 6 9 9 10 13 13 8 14 14 26 27 28 27 28 28 11 15 15 12 29 29 16 20 20 8 12 12 11 30 30 18 31 31 17 32 32 19 33 33 21 34 34 19 35 35 21 36 36 17 37 37 10 23 23 18 38 38 24 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">118.0511 109.9817 110.3446 109.3743 113.7459 107.0962 106.1079 120.3232 120.0172 119.6483 119.7554 121.6825 118.5594 119.4466 122.7101 117.8423 110.3608 111.1979 112.5005 107.617 106.884 108.0601 118.3606 120.189 121.4504 122.0102 120.3252 117.6644 120.5948 120.931 118.4713 112.4404 125.8075 121.7511 118.7768 118.6035 122.6194 120.7482 119.9639 119.2867 121.1401 118.4394 120.413 120.423 118.0658 121.5112 120.2207 119.9605 119.817 120.5452 120.5512 118.9032 120.2988 119.8001 119.901 119.8534 121.0513 119.0952 121.9284 122.4892 115.5689 119.5694 120.167 120.2636 103.0512 108.3077 108.3509 112.9378 112.9225 110.7968 109.7929 113.2245 111.5913 106.8179 106.7172 108.3845 111.3902 111.2695 111.3037 108.0667 108.0873 106.5177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">22 22 11 11 11 5 5 7 7 25 25 4 4 7 7 25 25 4 4 4 5 5 5 25 25 25 3 3 9 9 3 3 6 6 3 3 13 13 3 3 10 10 4 4 14 14 4 4 8 8 6 6 15 15 6 6 11 11 4 4 29 29 5 5 20 20 5 5 16 16 1 1 8 8 5 5 31 31 6 6 32 32 8 8 33 33 10 10 34 34 14 14 35 35 13 13 36 36 2 2 2 10 10 10 1 1 1 39 39 39 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">11 11 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 20 20 20 20 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">8 12 24 39 40 6 9 6 9 6 9 10 13 10 13 10 13 26 27 28 26 27 28 26 27 28 8 14 8 14 12 29 12 29 16 20 16 20 18 31 18 31 11 15 11 15 17 32 17 32 1 12 1 12 19 33 19 33 11 30 11 30 21 34 21 34 2 23 2 23 9 30 9 30 21 36 21 36 19 35 19 35 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 38 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-179.1127 1.2401 179.3304 -60.7957 59.4542 -124.3738 56.8504 109.3409 -69.4349 -7.0223 174.2019 80.168 -99.2256 -155.4915 25.115 -38.592 142.0145 -60.9984 179.6491 58.2792 174.8568 55.5042 -65.8656 57.3836 -61.969 176.6612 -177.9361 2.4417 0.8442 -178.778 178.396 -1.7576 -0.3881 179.4583 179.5855 0.216 -1.0021 179.6285 -179.6055 -0.0119 0.994 -179.4124 -0.5763 179.4099 179.0642 -0.9496 -179.5828 1.4036 0.7893 -178.2243 -179.8155 -0.1518 0.1985 179.8621 0.4461 -179.5388 -179.568 0.447 -0.3382 179.8651 179.8114 0.0148 0.3259 -179.1702 179.7107 0.2145 67.8055 -110.8911 -111.5771 69.7263 -179.7731 0.0149 0.6103 -179.6017 -0.309 179.5801 -179.9053 -0.0162 -0.1119 -179.8795 178.8822 -0.8853 0.2522 -179.8718 -179.7633 0.1127 0.3773 -179.5997 179.8741 -0.1028 -0.4227 179.6989 179.3486 -0.5298 -0.3872 179.5897 179.7238 -0.2993 -101.6143 139.1082 16.498 77.0742 -42.2032 -164.8135 -179.9681 -59.3117 59.3259 63.4014 -175.9422 -57.3046 -63.2936 57.3628 176.0004</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">253</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 90670 LenC2= 15644 LenP2D= 49344.</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= 284 RedAO= T EigKep= 2.02D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 24 out of a maximum of 253</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="132">0.00193 0.00328 0.00362 0.00443 0.00560 0.00676 0.00830 0.01376 0.01455 0.01646 0.01665 0.01733 0.01853 0.01929 0.01957 0.01968 0.01980 0.01988 0.02042 0.02076 0.02087 0.02094 0.02100 0.02110 0.02118 0.02129 0.02134 0.02139 0.02173 0.02230 0.02265 0.02347 0.03456 0.04721 0.05323 0.05400 0.05449 0.05657 0.05691 0.05777 0.05801 0.06579 0.06836 0.06987 0.11009 0.12924 0.13510 0.14904 0.15257 0.15462 0.15770 0.15978 0.15999 0.16000 0.16000 0.16003 0.16011 0.16013 0.16025 0.16041 0.16062 0.16068 0.16084 0.16131 0.16418 0.18213 0.19176 0.21985 0.21995 0.22220 0.22436 0.22636 0.22821 0.23740 0.24326 0.24450 0.24569 0.24845 0.25138 0.25464 0.27931 0.28717 0.30041 0.30431 0.30633 0.30991 0.31399 0.32433 0.32686 0.33100 0.33271 0.33317 0.33421 0.33736 0.33771 0.33830 0.33936 0.34010 0.34098 0.34171 0.34243 0.34311 0.34593 0.34702 0.34765 0.34852 0.34975 0.35076 0.35171 0.35434 0.35802 0.36218 0.37371 0.38539 0.39099 0.39837 0.40456 0.41364 0.41992 0.42351 0.42675 0.43540 0.45619 0.45834 0.47100 0.47977 0.48422 0.48988 0.50719 0.52824 0.62049 0.88343</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.52002661D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00032983 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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 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 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</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">0.000025 0.000004 0.001465 0.000330</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">-1.667159e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">11 22 20 4 5 7 25 6 9 10 13 8 14 26 27 28 11 15 12 29 16 20 12 30 18 31 17 32 19 33 21 34 19 35 21 36 37 23 38 24 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4046 1.4743 1.2661 1.5426 1.5365 1.5528 1.1021 1.4498 1.3985 1.4394 1.4164 1.4509 1.4362 1.1042 1.1061 1.1054 1.4435 1.4318 1.4271 1.0957 1.4219 1.5098 1.3981 1.0935 1.4132 1.0937 1.3967 1.0936 1.3966 1.0934 1.4095 1.0947 1.4281 1.0957 1.4107 1.0959 1.0956 1.53 1.0952 1.5265 1.1097 1.1097 1.1037 1.1071 1.1008 1.1053 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 4 4 4 5 5 7 3 3 6 3 3 10 4 4 8 3 3 3 26 26 27 6 6 11 4 4 12 5 5 16 1 1 8 9 9 11 5 5 18 6 6 17 8 8 19 10 10 21 14 14 19 13 13 21 15 15 17 2 2 10 16 16 18 1 1 1 24 24 39 20 20 20 41 41 42 22 22 22 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">22 5 7 25 7 25 25 6 9 9 10 13 13 8 14 14 26 27 28 27 28 28 11 15 15 12 29 29 16 20 20 8 12 12 11 30 30 18 31 31 17 32 32 19 33 33 21 34 34 19 35 35 21 36 36 17 37 37 10 23 23 18 38 38 24 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">117.7376 111.673 109.4689 107.7912 114.1429 105.7919 107.6461 120.9822 120.5294 118.3568 121.6801 120.5614 117.7045 119.751 122.7951 117.4538 109.3022 111.4498 112.1434 108.0499 106.953 108.7624 119.1773 120.033 120.7895 122.6785 119.2506 118.0708 119.4413 123.0201 117.4978 115.156 124.4616 120.3823 119.6504 118.9421 121.4068 122.2663 119.0188 118.7149 121.5624 119.4514 118.9737 120.7039 118.2674 121.0287 121.7422 119.3913 118.8547 120.423 119.8185 119.7554 119.8497 119.8252 120.3237 119.8207 120.2446 119.9334 122.3413 119.1581 118.4829 118.98 120.3144 120.7053 106.8996 109.3584 109.3325 111.3415 111.3679 108.5049 111.9481 110.7814 108.283 107.8846 109.9478 107.9217 110.0806 110.6601 110.6664 108.4984 108.5013 108.366</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">22 22 11 11 11 5 5 7 7 25 25 4 4 7 7 25 25 4 4 4 5 5 5 25 25 25 3 3 9 9 3 3 6 6 3 3 13 13 3 3 10 10 4 4 14 14 4 4 8 8 6 6 15 15 6 6 11 11 4 4 29 29 5 5 20 20 5 5 16 16 1 1 8 8 5 5 31 31 6 6 32 32 8 8 33 33 10 10 34 34 14 14 35 35 13 13 36 36 2 2 2 10 10 10 1 1 1 39 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">11 11 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 20 20 20 20 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">8 12 24 39 40 6 9 6 9 6 9 10 13 10 13 10 13 26 27 28 26 27 28 26 27 28 8 14 8 14 12 29 12 29 16 20 16 20 18 31 18 31 11 15 11 15 17 32 17 32 1 12 1 12 19 33 19 33 11 30 11 30 21 34 21 34 2 23 2 23 9 30 9 30 21 36 21 36 19 35 19 35 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 38 41 42 43 41 42 43 44 45 46 44 45 46 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-179.501 0.5071 179.5957 -59.748 58.9223 -148.6599 35.5783 83.9453 -91.8165 -32.8695 151.3687 70.759 -106.5057 -164.4104 18.3249 -46.2469 136.4884 -59.647 -179.0098 58.7828 174.3588 54.996 -67.2114 57.2593 -62.1035 175.6891 -175.2286 4.929 0.6231 -179.2193 175.6272 -4.4352 -0.244 179.6936 -176.3171 6.0651 1.0226 -176.5951 177.4592 -2.601 0.0882 -179.9719 -0.4763 179.6807 179.3744 -0.4686 -179.5961 1.7019 0.5581 -178.1439 179.9436 -0.0641 -0.2146 179.7777 -0.0119 179.895 -179.8524 0.0546 -0.2961 179.9766 179.7656 0.0383 -1.4135 179.8491 176.3348 -2.4027 25.7172 -155.8294 -151.9441 26.5094 -179.5611 0.1593 0.4473 -179.8322 -0.8587 179.5625 179.2013 -0.3775 -0.1637 -179.5193 178.5443 -0.8113 0.4224 -179.9832 -179.482 0.1124 0.6437 -179.1407 179.3877 -0.3967 -0.3395 -179.9351 179.0165 -0.5791 0.4883 -179.7281 -179.935 -0.1515 -137.6026 101.929 -16.2358 43.8936 -76.5747 165.2604 -180.0005 -60.0749 60.0663 60.6163 -179.4581 -59.317 -60.6337 59.2919</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.831621"
                                 y3="-1.152544"
                                 z3="0.3029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.283615"
                                 y3="2.487275"
                                 z3="0.684616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.349922"
                                 y3="0.391241"
                                 z3="-1.495807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.015208"
                                 y3="-0.038222"
                                 z3="-0.991407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.440026"
                                 y3="-0.312371"
                                 z3="-0.706029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.969447"
                                 y3="0.946535"
                                 z3="-0.545551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.449679"
                                 y3="0.178086"
                                 z3="-3.010617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.256146"
                                 y3="0.527855"
                                 z3="-0.119042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.357518"
                                 y3="-1.371677"
                                 z3="-0.981327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.80494"
                                 y3="0.171158"
                                 z3="0.56505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.558824"
                                 y3="-0.88396"
                                 z3="-0.136407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.635472"
                                 y3="-1.817881"
                                 z3="-0.549785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.093891"
                                 y3="-1.450076"
                                 z3="-1.204299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.674449"
                                 y3="2.345731"
                                 z3="-0.504507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.217032"
                                 y3="1.490014"
                                 z3="0.313397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.813422"
                                 y3="-0.458673"
                                 z3="1.304575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.6109"
                                 y3="3.25678"
                                 z3="-0.08191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.099374"
                                 y3="-2.076934"
                                 z3="-0.464986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.90359"
                                 y3="2.827156"
                                 z3="0.32972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.13417"
                                 y3="1.379531"
                                 z3="1.153173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.465476"
                                 y3="-1.581124"
                                 z3="0.790132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.275555"
                                 y3="-2.549348"
                                 z3="0.316944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.248896"
                                 y3="1.117568"
                                 z3="2.333082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.697651"
                                 y3="-2.451343"
                                 z3="0.831824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.480564"
                                 y3="1.503491"
                                 z3="-1.325665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.694915"
                                 y3="0.781322"
                                 z3="-3.53174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.433607"
                                 y3="0.478371"
                                 z3="-3.389199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.278465"
                                 y3="-0.864496"
                                 z3="-3.299375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.359326"
                                 y3="-2.127172"
                                 z3="-1.308113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.845269"
                                 y3="-2.880443"
                                 z3="-0.562535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.822891"
                                 y3="-1.849351"
                                 z3="-2.180944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.327404"
                                 y3="2.677424"
                                 z3="-0.803999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.199307"
                                 y3="1.130088"
                                 z3="0.62712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.096966"
                                 y3="-0.067574"
                                 z3="2.281582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.375168"
                                 y3="4.320581"
                                 z3="-0.052617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.601441"
                                 y3="-2.955062"
                                 z3="-0.869578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.628816"
                                 y3="3.569462"
                                 z3="0.655417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.253283"
                                 y3="-2.065842"
                                 z3="1.362567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.612169"
                                 y3="-3.117093"
                                 z3="0.991481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.21729"
                                 y3="-2.942767"
                                 z3="-0.712359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.288849"
                                 y3="0.690237"
                                 z3="1.992814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.67837"
                                 y3="0.404705"
                                 z3="3.045604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.008794"
                                 y3="2.044842"
                                 z3="2.872431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.168155"
                                 y3="-3.438903"
                                 z3="0.896749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.316309"
                                 y3="-1.821353"
                                 z3="0.177001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.730287"
                                 y3="-1.991543"
                                 z3="1.829616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C22H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2341999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22O2/c1-4-24-22-14-13-18(20-11-7-8-12-21(20)22)15(2)17-9-5-6-10-19(17)16(3)23/h5-15H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,7,23,22,18,21,17,19,13,16,14,15,9,12,3,20,5,4,10,6,8,11,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:46OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s4;s5;s1s8;s9s11;s5;s6;s8;s10;s14;s13;s15s17;s2s10;s16s18;s1;s20;s22;s3;s7;s7;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 7.126717 0.000000 5.697983 3.165341 0.000000 4.181142 3.804179 1.517379 0.000000 6.407604 3.129916 1.518929 2.486920 0.000000 3.649389 3.803893 2.567257 1.441911 3.638008 0.000000 6.375116 4.436502 1.532983 2.503975 2.555868 3.538253 0.000000 2.341772 5.009453 3.862366 2.470479 4.806721 1.418731 4.713458 0.000000 3.710344 4.964117 2.507573 1.376728 3.004026 2.436897 3.128217 2.820735 0.000000 6.772359 2.377073 2.532320 3.227946 1.408050 4.010067 3.823895 5.119551 3.843535 0.000000 1.373004 5.957224 4.330404 2.813588 5.063564 2.458502 5.045505 1.444000 2.407801 5.511377 0.000000 2.448023 5.951248 3.832461 2.446931 4.347489 2.843519 4.422413 2.464397 1.420737 4.991632 1.376833 0.000000 7.093863 4.441540 2.552813 3.421279 1.403633 4.763235 2.935495 5.806280 3.459492 2.417124 5.780490 4.788585 0.000000 4.780959 3.191268 2.983418 2.520893 4.099521 1.430545 3.935885 2.440291 3.761240 4.240149 3.757296 4.273322 5.394279 0.000000 2.713106 5.602629 5.033646 3.780171 6.024129 2.466739 5.877790 1.426904 4.247635 6.169834 2.504259 3.766774 7.125677 2.804630 0.000000 7.741543 3.376873 3.825353 4.484052 2.439293 5.317275 4.961212 6.311860 4.843105 1.400222 6.546970 5.914097 2.791962 5.592714 7.362547 0.000000 4.951951 4.043136 4.356247 3.772328 5.434921 2.442060 5.236681 2.804417 4.878784 5.425796 4.248206 5.096243 6.749023 1.373149 2.420204 6.719390 0.000000 8.021523 5.044856 3.835879 4.622040 2.434177 5.902610 4.311176 6.877299 4.541793 2.791138 6.772204 5.741320 1.396614 6.507758 8.176723 2.414929 7.823201 0.000000 4.086560 5.210429 5.230544 4.277677 6.283601 2.836149 6.093142 2.430505 5.082472 6.300557 3.756131 4.894693 7.524474 2.428327 1.373485 7.540906 1.423047 8.586219 0.000000 6.536439 1.212013 2.934085 3.350981 2.532333 3.564490 4.387385 4.649598 4.281792 1.501994 5.367551 5.228165 3.805971 3.401439 5.417822 2.494354 4.367498 4.292740 5.305914 0.000000 8.322433 4.617740 4.338481 5.062703 2.819695 6.140969 5.160964 7.103140 5.142296 2.424569 7.119361 6.250840 2.424082 6.596598 8.287345 1.396325 7.815889 1.398277 8.599305 3.785798 0.000000 1.465720 8.278011 6.601448 5.115476 7.151893 4.888297 7.161694 3.706383 4.292252 7.589211 2.434381 2.873378 7.604690 6.132254 4.175755 8.412959 6.400828 8.424608 5.548806 7.564387 8.807212 0.000000 5.923403 2.379954 3.898480 3.739791 3.563666 3.638245 5.429370 4.318101 4.445471 2.538287 4.960163 5.024675 4.744456 3.641367 4.915522 3.181062 4.311247 5.114612 4.917244 1.498172 4.473256 6.930414 0.000000 2.334247 9.386811 7.947731 6.437195 8.553478 5.983197 8.530098 4.650132 5.741970 8.901839 3.639560 4.337213 9.079622 7.073207 4.685780 9.729067 7.079485 9.889570 5.993450 8.724465 10.200400 1.515607 7.952699 0.000000 6.158413 2.377804 1.132747 2.173923 2.145197 2.630842 2.143995 4.046085 3.429826 2.665312 4.840549 4.619868 3.367657 2.455148 4.975351 4.026224 3.765382 4.518670 4.869620 2.566555 4.785514 7.228871 3.686331 8.474800 0.000000 6.239698 4.817873 2.173987 2.762104 3.496601 3.422677 1.097785 4.518796 3.499661 4.648461 4.988814 4.591145 4.018856 3.672421 5.530882 5.886647 4.831770 5.400458 5.660879 4.937380 6.202972 7.114162 5.900516 8.387831 2.450620 0.000000 7.452822 4.544685 2.183323 3.465973 2.797269 4.459404 1.096180 5.717531 4.124428 3.983510 6.112362 5.467399 2.988088 4.633411 6.830985 4.981311 5.917411 4.225563 6.916128 4.640571 5.082993 8.241082 5.878487 9.618608 2.493458 1.770635 0.000000 6.258781 5.302535 2.198827 2.771829 2.894738 3.989547 1.095296 4.954456 2.882190 4.282112 4.972880 4.118278 2.833376 4.683024 6.229393 5.271343 5.973728 4.178671 6.654939 5.058960 5.233991 6.838394 5.971099 8.261421 3.089294 1.761602 1.773616 0.000000 4.594486 5.382098 2.712732 2.145761 2.825831 3.434358 3.066204 3.912001 1.091525 3.843447 3.381430 2.156372 2.819057 4.660615 5.338882 4.641207 5.862790 3.834233 6.154225 4.637345 4.643411 4.929621 4.957618 6.432059 3.799894 3.676476 3.927138 2.530670 0.000000 2.771319 6.885889 4.667350 3.407532 4.997933 3.925954 5.119022 3.461503 2.159899 5.675223 2.162566 1.083151 5.181999 5.356032 4.663677 6.432096 6.160474 5.999494 5.873061 6.076756 6.583574 2.605647 5.826023 4.119370 5.555395 5.355113 6.130289 4.616498 2.446128 0.000000 7.137055 5.225761 2.767545 3.570713 2.164317 4.987316 2.585453 5.974878 3.432529 3.409291 5.837377 4.747491 1.089356 5.713190 7.338512 3.881234 7.080750 2.150747 7.808056 4.692159 3.405484 7.557604 5.626411 9.057527 3.711454 3.643264 2.651360 2.146178 2.628340 5.047189 0.000000 5.761195 2.465541 2.598225 2.743581 3.662191 2.178209 3.517862 3.429948 4.110448 3.780721 4.632434 4.911749 4.984972 1.097007 3.901480 5.141353 2.148043 6.078372 3.427399 2.963014 6.148181 7.054282 3.622648 8.079694 1.726277 3.342280 3.994394 4.435833 4.831076 5.972328 5.349311 0.000000 2.334678 6.623710 5.987208 4.635867 6.923779 3.441053 6.786050 2.166868 4.858526 7.069857 2.707498 4.080303 7.949974 3.896536 1.092169 8.196764 3.424236 8.963581 2.155776 6.360180 9.080513 3.693274 5.709061 3.887620 6.017785 6.432042 7.781459 7.028635 5.927563 4.800118 8.128564 4.993342 0.000000 8.243472 3.516503 4.693126 5.255787 3.425083 5.889791 5.922487 6.817592 5.673596 2.161667 7.128303 6.628805 3.881860 6.029323 7.732684 1.089907 7.015494 3.403112 7.822852 2.687004 2.156631 8.950872 3.085242 10.184237 4.725043 6.788909 5.934861 6.302866 5.576541 7.163197 4.971130 5.591549 8.543991 0.000000 6.009630 4.158271 4.994860 4.661543 6.037127 3.433916 5.821494 3.894266 5.856613 5.922206 5.338100 6.164061 7.389137 2.143652 3.396842 7.183641 1.090000 8.430235 2.170846 4.734887 8.345865 7.466240 4.778762 8.082391 4.208545 5.377350 6.356267 6.668450 6.793987 7.234346 7.760254 2.482598 4.314748 7.392472 0.000000 8.702891 6.116115 4.707683 5.462256 3.417935 6.808983 4.932978 7.727905 5.206810 3.880570 7.489753 6.347797 2.156323 7.487770 9.071199 3.402921 8.820464 1.089438 9.549757 5.382160 2.158895 8.965127 6.171135 10.450828 5.461372 6.025663 4.778751 4.616985 4.344336 6.454449 2.470935 7.070827 9.817419 4.303707 9.451046 0.000000 4.739487 6.010726 6.286230 5.365219 7.331644 3.923559 7.122664 3.425695 6.147778 7.276665 4.648100 5.869361 8.593550 3.401650 2.147242 8.487295 2.171038 9.636494 1.087681 6.185108 9.595012 6.162197 5.711254 6.368775 5.856508 6.633299 7.916232 7.705957 7.225812 6.801891 8.890051 4.310140 2.505356 8.692534 2.478794 10.612830 0.000000 9.191980 5.478085 5.426213 6.116325 3.907450 7.172008 6.215091 8.081705 6.120195 3.410951 8.041939 7.153567 3.410417 7.621414 9.246140 2.158600 8.805329 2.161384 9.567799 4.652237 1.087784 9.598222 5.206833 10.970563 5.848088 7.269065 6.082999 6.243085 5.575581 7.399935 4.302342 7.173344 10.005314 2.484901 9.312653 2.489595 10.542694 0.000000 2.093264 8.140232 6.566381 5.133169 6.883100 5.085226 7.245502 4.044466 4.187028 7.223138 2.714507 2.823258 7.250630 6.380488 4.673475 7.893328 6.766351 7.916509 6.022799 7.298369 8.224846 1.103366 6.584998 2.194983 7.256369 7.362618 8.286684 6.885052 4.694768 2.364932 7.285702 7.233285 4.303026 8.390154 7.836664 8.423371 6.695016 8.935271 0.000000 2.093893 8.584792 6.536302 5.115833 7.158134 5.069811 6.865585 4.030301 4.175944 7.787170 2.705719 2.820919 7.478202 6.368920 4.658566 8.644714 6.754637 8.365271 6.008639 7.905916 8.916388 1.103466 7.459237 2.194873 7.253337 6.778459 7.943808 6.419905 4.686740 2.377565 7.274369 7.228360 4.287502 9.292861 7.827461 8.820141 6.680287 9.734787 1.816489 0.000000 4.819743 2.986607 3.658654 3.086856 3.593959 2.844696 5.161797 3.311088 3.676247 2.939161 3.888563 4.056905 4.761379 3.147255 3.968789 3.770449 3.807974 5.312073 4.186164 2.141339 4.904053 5.842708 1.104574 6.859709 3.618545 5.540206 5.797494 5.603909 4.340378 4.882010 5.503738 3.431117 4.711914 3.893510 4.486885 6.330872 5.042486 5.713037 5.542235 6.389207 0.000000 6.348815 3.205883 4.553293 4.400210 3.894749 4.494542 6.064773 5.050799 4.849386 2.734383 5.453409 5.371058 4.848256 4.680452 5.710325 2.887049 5.360501 4.933967 5.851380 2.177001 4.098613 7.184792 1.095586 8.213618 4.511591 6.661117 6.479390 6.483020 5.206259 6.018878 5.805816 4.670097 6.397057 2.579997 5.852961 5.929674 6.625323 4.660066 6.679243 7.751559 1.766540 0.000000 6.344713 2.570496 4.683190 4.507436 4.517771 4.099063 6.187844 4.680811 5.328308 3.472872 5.509890 5.798649 5.760365 3.785175 4.971327 4.073291 4.130342 6.138328 4.731188 2.159851 5.425150 7.453955 1.099265 8.328035 4.259065 6.535167 6.609987 6.828481 5.941755 6.648541 6.632668 3.792175 5.744781 3.787903 4.406605 7.204775 5.361627 6.098615 7.178917 8.064671 1.768333 1.779992 0.000000 3.322572 10.324582 8.770166 7.279321 9.297574 6.952615 9.294166 5.663110 6.447022 9.677758 4.541191 5.026469 9.703367 8.099772 5.774396 10.424969 8.158340 10.446599 7.088187 9.602690 10.795222 2.170119 8.822535 1.095839 9.373862 9.193669 10.378087 8.926767 7.013563 4.596600 9.635236 9.082637 4.982443 10.892949 9.169712 10.924203 7.458127 11.513102 2.577906 2.577063 7.742355 8.997714 9.245722 0.000000 2.576205 9.632271 8.152604 6.651963 8.929175 6.064010 8.629556 4.700143 6.086963 9.344403 3.885309 4.736926 9.518282 7.046959 4.537540 10.282984 6.927867 10.438579 5.768762 9.088958 10.801876 2.171230 8.397516 1.099281 8.608358 8.347810 9.724584 8.407221 6.845670 4.653900 9.438520 8.083333 3.659960 10.767604 7.886124 11.026236 6.042548 11.632747 3.107200 2.540553 7.296120 8.780610 8.710335 1.776641 0.000000 2.576764 9.251673 8.177130 6.666015 8.717977 6.077772 8.926761 4.713204 6.095267 8.895308 3.892321 4.739116 9.346868 7.058440 4.553747 9.680276 6.940330 10.094292 5.784442 8.583204 10.256830 2.171536 7.656961 1.099122 8.612052 8.815676 9.999283 8.757819 6.851797 4.648214 9.447839 8.088931 3.678923 10.024013 7.896377 10.721876 6.059678 10.993747 2.540818 3.107350 6.591553 7.880916 7.924335 1.776744 1.761682 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3766361 0.1651597 0.1401752</array>
                  </module>
               </module>
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                        <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">23  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">24  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">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="284">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="284">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="284">1.13229 0.85936 0.94228 0.89847 1.09101 1.07887 1.28111 0.27542 0.24881 0.44887 1.13246 0.85919 0.97317 0.85901 1.09646 1.12559 1.18039 0.36928 0.22196 0.36711 1.17421 0.81393 0.71064 0.69270 0.86475 0.92579 0.87147 0.03701 0.23877 0.05951 1.17431 0.81376 0.74930 0.37916 0.87989 0.92410 0.80798 -0.13520 -0.19851 0.13627 1.17438 0.81372 0.75557 0.40680 0.84003 0.87038 0.87995 0.02762 -0.03382 -0.11410 1.17431 0.81367 0.74897 0.48511 0.90367 0.92642 0.79527 -0.12983 -0.04933 0.18133 1.17422 0.81425 0.72565 0.70338 0.93289 0.92559 0.86397 0.25077 0.22360 0.14426 1.17427 0.81371 0.74955 0.46552 0.91512 0.90713 0.81536 -0.12224 -0.05179 0.18711 1.17432 0.81389 0.74644 0.57194 0.90673 0.94381 0.78816 0.14798 0.10063 0.24832 1.17429 0.81376 0.75383 0.44118 0.86326 0.86675 0.90303 0.05911 0.01147 -0.08123 1.17437 0.81375 0.77440 0.30635 0.79035 0.95577 0.81675 0.03533 -0.02145 0.17836 1.17424 0.81406 0.74055 0.53759 0.90490 0.93728 0.82854 0.08104 0.16528 0.26654 1.17433 0.81397 0.75124 0.53969 0.85211 0.87237 0.91510 0.12775 0.13509 0.19640 1.17433 0.81391 0.75277 0.53448 0.93722 0.91651 0.78055 0.15645 0.05860 0.22470 1.17434 0.81395 0.75235 0.54248 0.92746 0.92859 0.77454 0.19181 0.06022 0.22650 1.17434 0.81399 0.75220 0.54001 0.85604 0.86626 0.91101 0.13427 0.14366 0.20759 1.17437 0.81406 0.75280 0.53682 0.90282 0.94821 0.77461 0.00943 0.17419 0.21385 1.17438 0.81408 0.75384 0.53156 0.84970 0.87956 0.89382 0.14924 0.18887 0.03764 1.17437 0.81410 0.75319 0.52788 0.90739 0.93932 0.77909 0.07673 0.03584 0.23092 1.17456 0.81366 0.79426 0.38141 0.76459 0.88672 0.83881 0.13020 0.06525 0.10056 1.17437 0.81412 0.75377 0.52612 0.86096 0.86795 0.89757 0.18952 0.09896 0.06763 1.17441 0.81418 0.75057 0.60372 0.90878 0.71640 0.96565 0.07613 0.05856 0.16881 1.17417 0.81420 0.72905 0.70573 0.91288 0.94848 0.89510 0.19627 0.24164 0.17190 1.17420 0.81430 0.72609 0.68479 0.87019 0.93114 0.92964 0.13113 0.21695 0.21985 0.50574 0.25611 0.51309 0.24705 0.51435 0.25434 0.51767 0.27048 0.51979 0.23978 0.52082 0.22915 0.51993 0.23804 0.51536 0.24082 0.51377 0.21314 0.51923 0.23739 0.51887 0.24624 0.51952 0.25032 0.51994 0.24776 0.51944 0.24616 0.51674 0.27318 0.51647 0.27225 0.50064 0.21950 0.51050 0.24379 0.50702 0.24203 0.51171 0.27771 0.50988 0.25551 0.50998 0.25598</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4841 -4.0470 0.7793</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3804</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.9057 -133.8613 -136.2270</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1872 0.4916 1.8742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0923 0.1367 -2.2290 2.1872 0.4916 1.8742</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.9565 -30.8500 43.5772 37.5150 -72.9423 41.3264 -35.6725 -3.1547 3.3351 0.5852</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6869.5764 -2531.3560 -1308.7788 100.0701 -139.5685 137.1415 -71.5801 -116.8249 -74.9162 -1464.5073 -1375.4032 -668.1280 -27.7391 25.2546 20.3843</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="4.003902"
                                 y3="-1.070462"
                                 z3="0.228282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.745315"
                                 y3="2.042185"
                                 z3="1.140357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.356295"
                                 y3="0.567941"
                                 z3="-1.324659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.045433"
                                 y3="0.146373"
                                 z3="-0.837776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.462212"
                                 y3="-0.268453"
                                 z3="-0.662744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.124835"
                                 y3="1.109907"
                                 z3="-0.746563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.39131"
                                 y3="0.552461"
                                 z3="-2.876943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.457942"
                                 y3="0.665605"
                                 z3="-0.385223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.326713"
                                 y3="-1.194665"
                                 z3="-0.557883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.794387"
                                 y3="-0.116103"
                                 z3="0.729505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.683368"
                                 y3="-0.73373"
                                 z3="-0.111775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.62948"
                                 y3="-1.648799"
                                 z3="-0.192971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.15225"
                                 y3="-1.26211"
                                 z3="-1.399467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.939395"
                                 y3="2.511833"
                                 z3="-0.997312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.529874"
                                 y3="1.610988"
                                 z3="-0.300046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.771427"
                                 y3="-0.969111"
                                 z3="1.312344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.999825"
                                 y3="3.416646"
                                 z3="-0.910113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.138239"
                                 y3="-2.087475"
                                 z3="-0.813223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.309102"
                                 y3="2.964934"
                                 z3="-0.562004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.188729"
                                 y3="0.952229"
                                 z3="1.607692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.449288"
                                 y3="-1.94594"
                                 z3="0.555453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.300391"
                                 y3="-2.487237"
                                 z3="0.50815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.144531"
                                 y3="0.716205"
                                 z3="3.118758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.788757"
                                 y3="-2.572722"
                                 z3="0.836141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.528521"
                                 y3="1.605994"
                                 z3="-0.99694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.632634"
                                 y3="1.253962"
                                 z3="-3.266144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.379043"
                                 y3="0.867415"
                                 z3="-3.262401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.150159"
                                 y3="-0.44438"
                                 z3="-3.289205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.479278"
                                 y3="-1.934462"
                                 z3="-0.617414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.780768"
                                 y3="-2.711947"
                                 z3="0.013288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.916446"
                                 y3="-1.396631"
                                 z3="-2.458892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.05822"
                                 y3="2.886909"
                                 z3="-1.242164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.522421"
                                 y3="1.244931"
                                 z3="-0.023629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.021634"
                                 y3="-0.854173"
                                 z3="2.371894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.824441"
                                 y3="4.481537"
                                 z3="-1.099626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.652592"
                                 y3="-2.839155"
                                 z3="-1.422681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.134907"
                                 y3="3.681828"
                                 z3="-0.49487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.207825"
                                 y3="-2.581171"
                                 z3="1.025175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.678614"
                                 y3="-2.8318"
                                 z3="1.360299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.046906"
                                 y3="-3.098527"
                                 z3="-0.382644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.82097"
                                 y3="-0.309446"
                                 z3="3.366796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.142337"
                                 y3="0.876582"
                                 z3="3.570714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.450438"
                                 y3="1.44656"
                                 z3="3.562214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.069446"
                                 y3="-3.618936"
                                 z3="1.055881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.395811"
                                 y3="-2.218677"
                                 z3="-0.014495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.029642"
                                 y3="-1.953211"
                                 z3="1.71686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C22H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2341999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22O2/c1-4-24-22-14-13-18(20-11-7-8-12-21(20)22)15(2)17-9-5-6-10-19(17)16(3)23/h5-15H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,7,23,22,18,21,17,19,13,16,14,15,9,12,3,20,5,4,10,6,8,11,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:46OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s4;s5;s1s8;s9s11;s5;s6;s8;s10;s14;s13;s15s17;s2s10;s16s18;s1;s20;s22;s3;s7;s7;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 6.601056 0.000000 5.816159 2.898454 0.000000 4.276288 3.273209 1.542601 0.000000 6.576304 3.017310 1.536469 2.547744 0.000000 3.740770 3.559125 2.604598 1.449768 3.843671 0.000000 6.433087 4.299221 1.552756 2.527319 2.592954 3.343688 0.000000 2.404227 4.678647 3.929438 2.508905 5.015714 1.450911 4.586742 0.000000 3.762340 4.201728 2.554847 1.398514 2.940572 2.446151 3.373735 2.834176 0.000000 6.883223 2.434657 2.599157 3.254204 1.439412 4.363735 3.927095 5.425923 3.544281 0.000000 1.404578 5.374641 4.414104 2.874083 5.195867 2.496193 5.089542 1.443513 2.442395 5.576290 0.000000 2.479881 5.175941 3.887095 2.479439 4.343729 2.858600 4.601567 2.465720 1.427095 4.771867 1.398079 0.000000 7.341444 4.398697 2.565178 3.538997 1.416428 4.934188 2.928569 6.018224 3.579943 2.444160 5.999314 4.946726 0.000000 4.870947 3.463793 3.025899 2.533776 4.406002 1.436196 3.578315 2.467630 3.782408 4.881503 3.789366 4.293489 5.580854 0.000000 2.773807 5.485281 5.100238 3.817798 6.290384 2.496932 5.654991 1.431797 4.265960 6.636196 2.499945 3.774808 7.356235 2.829891 0.000000 7.851191 3.633539 3.892195 4.520591 2.471020 5.703928 5.052749 6.660260 4.510363 1.421946 6.614219 5.647809 2.796989 6.296294 7.909849 0.000000 5.044442 4.485493 4.421596 3.810455 5.792315 2.472529 4.855077 2.837888 4.918085 6.176822 4.281377 5.129345 6.976683 1.396711 2.444101 7.581657 0.000000 8.271246 5.157194 3.879692 4.742762 2.478014 6.158542 4.332877 7.160463 4.560493 2.841171 6.989919 5.817536 1.413182 6.853458 8.528888 2.429676 8.245032 0.000000 4.170338 5.412637 5.300297 4.321097 6.616117 2.871622 5.768262 2.458179 5.118294 6.957972 3.778144 4.923805 7.766487 2.451593 1.396615 8.314072 1.428086 9.002935 0.000000 6.659034 1.266105 3.072346 3.408988 2.592246 4.067811 4.572488 5.064130 3.953014 1.509758 5.434736 4.958473 3.856771 4.359308 6.064309 2.506733 5.473269 4.347554 6.243774 0.000000 8.504700 4.853733 4.406929 5.149891 2.871662 6.488782 5.232072 7.444116 4.961261 2.473317 7.265633 6.131871 2.443694 7.163848 8.777849 1.409459 8.514474 1.410694 9.249758 3.823182 0.000000 1.474274 7.580627 6.685163 5.181899 7.212960 4.959627 7.286568 3.759407 4.312457 7.483792 2.464520 2.885882 7.789852 6.209139 4.247626 8.252616 6.493066 8.550807 5.643939 7.426143 8.766534 0.000000 7.024974 2.414885 4.515225 4.557940 3.920488 5.077841 6.045047 5.784739 4.824537 2.612198 5.987258 5.550131 5.034241 5.447652 6.684888 2.958075 6.379646 5.224554 6.953195 1.530027 4.355393 7.656000 0.000000 2.410806 8.840370 8.098431 6.571243 8.696826 6.149705 8.666436 4.803417 5.803126 8.928421 3.731471 4.383183 9.308987 7.261581 4.888446 9.705434 7.299173 10.074776 6.226487 8.755618 10.261052 1.526472 8.886193 0.000000 6.266760 2.192100 1.102096 2.152477 2.120617 2.710920 2.159438 4.141306 3.387972 2.747480 4.898758 4.605759 3.320324 2.628907 5.106177 4.122449 3.966765 4.526157 5.043658 2.765392 4.853560 7.279838 4.255604 8.623480 0.000000 6.253913 4.612657 2.182584 2.753816 3.527435 3.075344 1.104161 4.265856 3.775024 4.745047 4.989672 4.794536 4.020394 3.033334 5.123639 5.979685 4.142212 5.428747 5.077113 5.125111 6.277805 7.250972 6.583464 8.526811 2.464920 0.000000 7.528760 4.600650 2.211457 3.503826 2.838191 4.320348 1.106071 5.631634 4.345999 4.132207 6.173987 5.641010 2.933130 4.341287 6.651598 5.122485 5.586262 4.221921 6.636771 4.874549 5.174639 8.371714 6.387257 9.764505 2.530060 1.788681 0.000000 6.271287 5.114512 2.219623 2.790687 2.941213 3.749192 1.105353 4.762727 3.194401 4.354456 4.987556 4.331707 2.871961 4.284648 5.921345 5.321714 5.521775 4.214127 6.240678 5.196994 5.283969 6.949940 6.587695 8.348465 3.098657 1.775593 1.797688 0.000000 4.643339 4.528392 2.744336 2.157256 2.590303 3.443551 3.481675 3.929570 1.095657 3.237337 3.420490 2.169934 2.865038 4.682574 5.361365 3.936257 5.904742 3.667390 6.193463 4.025706 4.139653 4.941425 4.874227 6.465945 3.712113 4.147932 4.295996 3.131916 0.000000 2.771826 6.025389 4.731694 3.450462 4.942728 3.951479 5.391833 3.467741 2.177764 5.308805 2.177996 1.093487 5.332220 5.386752 4.673897 5.962541 6.201637 6.008970 5.907093 5.632514 6.300342 2.577573 6.066642 4.093952 5.533224 5.683979 6.391087 4.963734 2.471856 0.000000 7.430916 5.113863 2.753197 3.712358 2.169162 5.054380 2.509933 6.118575 3.764665 3.438099 6.107889 5.085610 1.093655 5.681533 7.433803 3.890500 7.052380 2.162931 7.834468 4.752244 3.426021 7.878801 6.014159 9.381950 3.616545 3.590696 2.461774 2.171629 3.101628 5.468597 0.000000 5.858654 3.039121 2.658837 2.772149 4.008891 2.191569 3.146312 3.464045 4.156400 4.515769 4.680075 4.951947 5.178042 1.093558 3.923006 5.931467 2.150913 6.447870 3.436214 4.050152 6.772690 7.137403 5.299273 8.265232 1.965365 2.663261 3.680480 4.059580 4.879879 6.025381 5.291369 0.000000 2.386077 6.424562 6.058903 4.681142 7.175228 3.476270 6.602509 2.174499 4.882727 7.480328 2.702774 4.095298 8.190163 3.923159 1.093414 8.687619 3.444661 9.313185 2.172649 6.912772 9.539840 3.776395 7.389344 4.113063 6.139348 6.090039 7.632980 6.759876 5.956351 4.814032 8.261059 5.016293 0.000000 8.309698 3.884224 4.773986 5.276751 3.461775 6.329970 6.037177 7.203910 5.254298 2.179064 7.151235 6.256600 3.891709 6.877015 8.381023 1.094741 8.078950 3.417543 8.771147 2.684517 2.162013 8.683118 2.558790 10.077485 4.859740 6.907751 6.116146 6.360923 4.759335 6.533163 4.985197 6.539553 9.118423 0.000000 6.110489 4.869407 5.048164 4.693302 6.413163 3.461501 5.379363 3.933578 5.895418 6.768869 5.377045 6.200085 7.605711 2.161830 3.433348 8.175629 1.095750 8.876232 2.189369 5.990920 9.132986 7.568294 6.908345 8.320190 4.418331 4.598723 5.950526 6.156879 6.834083 7.279196 7.673100 2.471350 4.348849 8.642791 0.000000 8.988262 6.232889 4.741676 5.597047 3.461760 7.030711 4.924825 7.994958 5.314669 3.936984 7.743875 6.511034 2.176841 7.751408 9.381729 3.428394 9.146170 1.095911 9.890238 5.443196 2.179950 9.165581 6.289326 10.686208 5.449810 6.025947 4.721468 4.635288 4.345513 6.592899 2.483710 7.343613 10.139920 4.328633 9.780024 0.000000 4.808780 6.319763 6.366957 5.416718 7.691221 3.967198 6.782794 3.452802 6.187609 7.996155 4.663784 5.897788 8.852315 3.439860 2.166195 9.349191 2.191193 10.091142 1.095627 7.201378 10.318108 6.252263 7.828447 6.605014 6.052733 6.025275 7.616542 7.264009 7.269693 6.832317 8.908968 4.332743 2.512111 9.763339 2.518634 10.981995 0.000000 9.368735 5.777340 5.502082 6.205385 3.966879 7.540935 6.293804 8.443622 5.921113 3.462465 8.183924 7.007277 3.441540 8.235135 9.781502 2.178174 9.574412 2.183451 10.286713 4.683928 1.095233 9.522726 4.963824 10.998209 5.929467 7.352281 6.186927 6.296380 5.047325 7.062680 4.335006 7.845964 10.507937 2.490627 10.190652 2.523260 11.349993 0.000000 2.118865 7.295417 6.642105 5.186623 6.955084 5.147593 7.423717 4.094964 4.194625 7.047883 2.749440 2.830387 7.532658 6.451052 4.745233 7.679520 6.856835 8.147479 6.118327 6.986115 8.215553 1.109725 7.041984 2.189649 7.236356 7.528897 8.470465 7.115808 4.690909 2.330370 7.755047 7.310293 4.387141 8.014247 7.935622 8.783737 6.788020 8.896287 0.000000 2.118521 7.892799 6.597346 5.171876 7.103266 5.136327 7.008954 4.085768 4.182731 7.545530 2.743150 2.825179 7.498947 6.442871 4.738531 8.278510 6.849543 8.258585 6.110818 7.697611 8.625184 1.109705 8.071301 2.189966 7.320879 7.011193 8.081740 6.519362 4.679370 2.332721 7.462944 7.308644 4.384134 8.816232 7.931632 8.765285 6.781855 9.375482 1.801287 0.000000 6.660221 3.239278 4.795361 4.622733 4.080449 5.254717 6.317576 5.773860 4.560621 2.817841 5.706972 5.135311 5.039557 5.884273 6.765008 2.908644 6.839166 5.099381 7.243941 2.195795 4.182083 7.098288 1.103709 8.332741 4.774581 6.917535 6.755938 6.691080 4.507188 5.476363 6.026664 5.879327 7.358647 2.475779 7.496097 6.112005 8.143415 4.702628 6.374459 7.501283 0.000000 8.125980 3.035940 5.220142 5.489068 4.437999 6.074708 6.689053 6.859816 5.776650 3.029680 7.077617 6.581270 5.410804 6.340460 7.748582 2.983717 7.278157 5.384827 7.941136 2.183700 4.332038 8.722888 1.107069 9.956908 4.898970 7.292712 6.875621 7.264448 5.703882 7.054770 6.447842 6.059454 8.473694 2.281632 7.712111 6.404808 8.795263 4.764668 8.072385 9.116784 1.787248 0.000000 6.870249 2.511396 4.966122 4.825767 4.670677 5.030996 6.501204 5.609597 5.206681 3.503192 5.944763 5.759215 5.903502 5.256936 6.304569 4.035389 5.982246 6.233629 6.478260 2.146996 5.435326 7.607502 1.100835 8.717341 4.562609 6.879852 6.911808 7.113913 5.462943 6.350492 6.818110 5.205278 6.969503 3.649833 6.455127 7.312341 7.256199 6.064416 7.032778 8.151105 1.805281 1.785349 0.000000 3.383211 9.650177 8.850906 7.352021 9.325695 7.075305 9.409066 5.785934 6.438968 9.536451 4.599278 5.015413 9.829701 8.253445 5.969931 10.194612 8.362198 10.489792 7.320137 9.455025 10.662696 2.170324 9.514112 1.105277 9.446855 9.345743 10.495327 9.004459 6.965856 4.505817 9.901441 9.227964 5.216879 10.545411 9.395953 11.032381 7.710281 11.324960 2.535415 2.535912 8.862941 10.554194 9.406891 0.000000 2.664314 9.261024 8.341278 6.826313 9.093303 6.276829 8.747117 4.895236 6.178821 9.456960 3.999596 4.803595 9.695289 7.288082 4.791813 10.329310 7.203033 10.565102 6.057835 9.294109 10.863489 2.176251 9.558674 1.103379 8.853719 8.487136 9.852458 8.415077 6.907325 4.641412 9.662762 8.320378 3.937798 10.774038 8.183386 11.155053 6.337066 11.655757 3.106306 2.535158 9.088113 10.649442 9.369655 1.792469 0.000000 2.664345 8.760451 8.376104 6.837044 8.978447 6.285561 9.080305 4.902448 6.186538 9.067156 4.003573 4.806407 9.720918 7.294790 4.797944 9.858653 7.209422 10.478795 6.064875 8.717518 10.543097 2.176344 8.712532 1.103397 8.783990 8.916401 10.171281 8.881824 6.914855 4.640126 9.888336 8.321337 3.940701 10.132379 8.186714 11.169233 6.343140 11.276233 2.535032 3.106591 8.188795 9.775976 8.421126 1.792518 1.789453 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3494571 0.1526519 0.1338778</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= 275 275 275 275 276 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 90670 LenC2= 15457 LenP2D= 48299.</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= 284 RedAO= T EigKep= 2.20D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 276 276 276 277 277 MxSgAt= 46 MxSgA2= 46.</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">-1000.21785806005</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.32093742464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103079364596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.53328949570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212352071059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-999.153033803220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.380255692483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.46249163776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.309457834534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63495914330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172467505541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63873537710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003776233799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63917557004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000440192947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63928626199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110691942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63930623956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019977574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63950356965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197330092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63951141007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007840422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63950803108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003378991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63951207936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004048279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63951220040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63951220145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63951220154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63951220153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1000.63951220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.966841343421e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.340584092063e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.337350279706e+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=      264018 IEndB=      264018 NGot=   402653184 MDV=   402486747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486747 LenY=   402405650</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">5.83886593e-01 -1.59220780e+00 3.06611679e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010796116 -0.003376152 0.003480951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009586649 0.069851910 -0.029181924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005006085 0.017951049 -0.001291962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002556340 0.015817230 0.000979872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000199866 0.004188674 -0.009221133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010015851 0.002778650 -0.004447805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000635318 0.001894896 -0.005252691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006933920 -0.008655872 0.001555760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003369954 -0.012954887 -0.000173046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000993238 0.002117249 0.002493629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003998784 0.020176056 0.003543623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009244643 -0.006250194 -0.004551867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002090312 -0.001608711 -0.005193540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015695980 -0.006382601 -0.007388880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008963014 -0.016951541 0.001625569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000308042 0.000752877 0.008003069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008008709 0.013784525 0.003841778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005230182 -0.009584244 -0.003228215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002070357 0.014710621 0.000523011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004690555 -0.057720949 0.025278326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007964876 -0.004677730 0.004459670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003467119 0.009300138 0.002297911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010089665 0.002493523 0.015497779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007411773 -0.004508603 0.002104399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000198893 -0.019989512 -0.003617317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003702862 0.002410665 -0.001155185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005856394 0.001484094 -0.001919362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001526409 -0.005941486 -0.001547255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002864471 -0.000959079 -0.000434200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002938610 -0.006514289 0.000543521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000224252 -0.000574036 -0.003391132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005515906 0.003578925 0.001355459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596348 0.000151476 0.000309877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000960068 0.001600260 0.004254759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002030147 0.003394446 -0.000213322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002124120 -0.003692889 -0.001501868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004261953 0.002846883 0.001852555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004034256 -0.002152284 0.002662033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000236129 -0.005214954 0.000536820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000404135 -0.004867143 -0.001459173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096443 -0.002194965 -0.002299603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003196547 -0.005445213 0.001515771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272097 0.003896008 -0.000782006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002446351 -0.005924488 0.000277700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052297 0.000826612 -0.003968710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002584608 0.000135055 0.003226358</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069851910</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010332205</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65850370922</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65851174340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008034184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65851175442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65851179087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65851180898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65851181029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65851181036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65851181038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1000.65851181</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.954904090105e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.247724380150e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.291884361928e+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=      264018 IEndB=      264018 NGot=   402653184 MDV=   402486747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486747 LenY=   402405650</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="284">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.785843 -18.751150 -9.990094 -9.955478 -9.954934 -9.925958 -9.922214 -9.917986 -9.917653 -9.914627 -9.908891 -9.907124 -9.905885 -9.903591 -9.901854 -9.896411 -9.896241 -9.894751 -9.894737 -9.894261 -9.893281 -9.891933 -9.891807 -9.880892 -0.962061 -0.946261 -0.792218 -0.782395 -0.740393 -0.725636 -0.704593 -0.700760 -0.676676 -0.663406 -0.660565 -0.655327 -0.630575 -0.583298 -0.572700 -0.569337 -0.551396 -0.542826 -0.529534 -0.505384 -0.490785 -0.471204 -0.454120 -0.447967 -0.440341 -0.428100 -0.423642 -0.413292 -0.409583 -0.396937 -0.396032 -0.391370 -0.384360 -0.373989 -0.367572 -0.363538 -0.357940 -0.351942 -0.349612 -0.346883 -0.343885 -0.341152 -0.333863 -0.329858 -0.326739 -0.322326 -0.310439 -0.308265 -0.302546 -0.300845 -0.291103 -0.288610 -0.280265 -0.268520 -0.261812 -0.235990 -0.225769 -0.219606 -0.211614 -0.196127 -0.169448 -0.091026 -0.055374 -0.044553 -0.030950 -0.013379 0.010650 0.057786 0.058652 0.082863 0.087183 0.091255 0.093976 0.096574 0.101331 0.115883 0.118094 0.126843 0.127521 0.135976 0.138149 0.142283 0.147492 0.148095 0.155078 0.159895 0.162849 0.164420 0.166393 0.170568 0.172294 0.175398 0.180862 0.184011 0.184907 0.191435 0.197404 0.205528 0.211882 0.215620 0.216702 0.225032 0.231940 0.236116 0.244124 0.246088 0.248707 0.252400 0.260527 0.265823 0.269314 0.273897 0.276191 0.283503 0.290184 0.294701 0.301916 0.305457 0.306492 0.315633 0.325507 0.326944 0.331776 0.337762 0.343071 0.347920 0.348523 0.356815 0.359970 0.363612 0.368973 0.370472 0.372292 0.381119 0.385039 0.388983 0.390773 0.394137 0.401480 0.405382 0.411341 0.414631 0.418793 0.422111 0.428483 0.433759 0.436462 0.452737 0.454164 0.456499 0.465851 0.467195 0.473070 0.477601 0.487480 0.496022 0.504502 0.515538 0.521836 0.526530 0.531635 0.556675 0.565973 0.579072 0.592397 0.596823 0.600034 0.606361 0.615584 0.621119 0.630702 0.641921 0.663309 0.670258 0.673102 0.685556 0.716600 0.728075 0.737914 0.743999 0.759109 0.780516 0.809888 0.830425 0.839609 0.843904 0.861198 0.866621 0.878837 0.899991 0.907960 0.916796 0.924723 0.933760 0.940013 0.950682 0.968121 0.969334 0.982480 1.001551 1.010614 1.014158 1.023134 1.033238 1.050433 1.069251 1.071726 1.079185 1.081793 1.090576 1.102763 1.111285 1.116570 1.131784 1.139987 1.153333 1.165482 1.184477 1.206732 1.211897 1.222399 1.251930 1.263443 1.281055 1.290665 1.315145 1.333138 1.353333 1.385166 1.397546 1.452088 1.483865 1.502616 1.541942 1.729321 1.819983 22.286457 22.369007 22.495167 22.501148 22.518677 22.572073 22.590874 22.592774 22.615389 22.618126 22.625353 22.635785 22.654990 22.675266 22.691978 22.706502 22.737858 22.740237 22.755750 22.783230 22.791371 22.827674 41.558937 41.575807</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">29.115976 29.116623 15.956177 15.954977 15.959555 15.954766 15.953318 15.954102 15.955332 15.955366 15.953814 15.953469 15.952679 15.956445 15.954074 15.954554 15.953980 15.955167 15.953652 15.955623 15.956342 15.953681 15.954371 15.956220 2.521997 2.624973 1.482518 1.507198 1.485372 1.523064 1.594716 1.539302 1.618979 1.616935 1.543822 1.564582 1.634558 1.499685 1.533782 1.475966 1.499213 1.496996 1.461072 1.358072 1.562480 1.368744 1.344702 1.294552 1.367960 1.032092 1.315819 1.224951 1.467799 1.235155 1.163845 1.155865 1.270630 1.345606 1.305105 1.491820 1.336358 1.170648 1.364596 1.307597 1.268778 1.314139 1.223872 1.278798 1.270462 1.175961 1.538508 1.381522 1.505553 1.375417 1.416044 1.370643 1.453135 1.885887 1.346018 1.235595 1.310717 1.423601 1.192357 2.334936 1.493871 1.765222 1.460067 1.419697 1.444334 1.705126 1.583003 1.928695 1.766370 1.234854 1.155897 1.664054 1.186594 1.151285 1.165230 1.174407 1.201921 1.138819 1.221623 1.182383 1.140351 1.363808 1.113878 1.276929 1.168440 1.416535 1.187710 1.220279 1.183942 1.210541 1.232628 1.541406 1.282165 1.417256 1.205458 1.358144 1.361598 1.512162 1.270290 1.286996 1.499386 1.106235 1.485545 1.347066 1.295175 1.475070 1.391369 1.204702 1.235045 1.245745 1.450109 1.420437 1.484725 1.465353 1.532862 1.336713 1.359387 1.601221 1.473167 1.828467 1.826321 1.567768 1.825023 1.992489 1.666690 1.952849 1.497394 1.884462 1.488369 1.757273 1.823459 1.875530 1.704008 2.020124 1.816942 1.594871 1.675642 1.634654 1.782476 1.798503 1.934084 2.174518 2.349267 1.928393 2.138118 1.907643 1.962363 1.996122 2.224741 1.982959 1.946937 2.026981 2.240272 1.790291 2.193161 1.932795 1.953184 2.259560 2.135464 1.894870 1.948979 2.219929 2.358923 1.817688 2.163345 2.212767 2.013230 2.506844 2.259131 3.147692 2.018252 2.989533 2.622957 2.482754 2.087751 2.495384 2.222128 2.214633 2.781924 2.495500 2.378638 2.140129 2.331914 2.352185 2.701387 2.533089 2.768256 2.649812 2.907129 2.751154 2.654407 2.768050 2.734972 2.975212 2.867300 2.934091 2.982711 2.897367 2.914309 2.870557 2.958631 2.943641 2.852482 2.921772 2.869630 2.693723 2.518279 2.649320 2.630966 2.713533 2.695293 2.754726 2.743202 2.743862 2.766644 2.702703 2.721066 2.657002 2.773339 2.939266 2.868607 2.966379 3.052274 2.972133 2.858636 2.967195 2.839346 2.802852 2.921585 2.895394 2.995299 2.941085 2.985464 2.983226 5.086796 5.393863 57.410942 57.407950 57.407303 57.404397 57.412246 57.404518 57.408924 57.400449 57.407459 57.390017 57.384205 57.399052 57.406436 57.398172 57.403699 57.402946 57.397000 57.398394 57.400659 57.383451 57.390341 57.382109 105.843428 105.841587</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.954904090105D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17879.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T15:01:11.000+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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.256476 -0.184620 -0.388769 0.468939 0.379462 0.150411 -0.758578 0.146254 -0.442205 0.194559 0.176009 -0.450016 -0.378053 -0.349518 -0.392257 -0.399381 -0.301159 -0.272694 -0.238829 0.049997 -0.250974 -0.237211 -0.789416 -0.698280 0.238149 0.239854 0.231314 0.211852 0.240426 0.250023 0.242033 0.243820 0.273086 0.243377 0.234884 0.230165 0.232301 0.234395 0.210082 0.211277 0.279863 0.245711 0.250953 0.210584 0.234614 0.234040</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="80">-9.92596 -9.92221 -9.91799 -9.91765 -9.91463 -9.90889 -9.90712 -9.90588 -9.90359 -9.90185 -9.89641 -9.89624 -9.89475 -9.89474 -9.89426 -9.89328 -9.89193 -9.89181 -9.88089 -0.96206 -0.94626 -0.79222 -0.78239 -0.74039 -0.72564 -0.70459 -0.70076 -0.67668 -0.66341 -0.66057 -0.65533 -0.63058 -0.58330 -0.57270 -0.56934 -0.55140 -0.54283 -0.52953 -0.50538 -0.49079 -0.47120 -0.45412 -0.44797 -0.44034 -0.42810 -0.42364 -0.41329 -0.40958 -0.39694 -0.39603 -0.39137 -0.38436 -0.37399 -0.36757 -0.36354 -0.35794 -0.35194 -0.34961 -0.34688 -0.34389 -0.34115 -0.33386 -0.32986 -0.32674 -0.32233 -0.31044 -0.30827 -0.30255 -0.30085 -0.29110 -0.28861 -0.28027 -0.26852 -0.26181 -0.23599 -0.22577 -0.21961 -0.21161 -0.19613 -0.16945</array>
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                           <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">23  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">24  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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="284">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="284">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="284">1.13232 0.85936 0.94289 0.90709 1.08234 1.06468 1.28471 0.29961 0.24278 0.45164 1.13253 0.85914 0.97362 0.88488 0.98678 1.06314 1.31622 0.33807 0.25250 0.41810 1.17424 0.81395 0.71247 0.69046 0.84643 0.93921 0.86523 0.05463 0.19960 0.04356 1.17437 0.81378 0.74820 0.42822 0.87564 0.91257 0.79366 -0.13829 -0.15132 0.18143 1.17445 0.81374 0.75522 0.45054 0.83022 0.83378 0.89196 0.02795 0.03444 -0.19879 1.17435 0.81372 0.74978 0.50394 0.90109 0.91851 0.78325 -0.18442 -0.06457 0.19282 1.17425 0.81423 0.72249 0.72178 0.92586 0.92345 0.85494 0.24538 0.23969 0.13980 1.17430 0.81376 0.74851 0.48649 0.91528 0.90133 0.80349 -0.16084 -0.06395 0.20760 1.17436 0.81392 0.74644 0.58207 0.91582 0.92986 0.77513 0.13675 0.10688 0.24104 1.17436 0.81379 0.74771 0.50962 0.84957 0.84918 0.90245 0.04908 0.04144 -0.06969 1.17442 0.81379 0.77130 0.34829 0.78266 0.94417 0.81005 0.04491 -0.03220 0.18665 1.17428 0.81409 0.74135 0.54410 0.90333 0.92750 0.81780 0.05655 0.15999 0.28452 1.17436 0.81399 0.75033 0.56518 0.84136 0.84357 0.93742 0.12457 0.12416 0.21749 1.17436 0.81395 0.75286 0.55074 0.93975 0.91033 0.76757 0.14946 0.05629 0.24731 1.17437 0.81399 0.75218 0.55479 0.93353 0.91827 0.76333 0.17782 0.07401 0.23742 1.17439 0.81396 0.75259 0.57601 0.83823 0.83688 0.93399 0.12932 0.14330 0.14965 1.17440 0.81409 0.75271 0.53963 0.90766 0.93635 0.76311 -0.01050 0.16585 0.23737 1.17443 0.81409 0.75572 0.54464 0.83387 0.85032 0.91542 0.15296 0.18205 0.03273 1.17440 0.81414 0.75304 0.53500 0.91525 0.92613 0.76625 0.07800 0.04275 0.23252 1.17467 0.81371 0.79163 0.38376 0.69296 0.83122 0.91812 0.16716 0.08218 0.04678 1.17439 0.81412 0.75208 0.55118 0.85011 0.85290 0.90964 0.18912 0.16027 0.01112 1.17442 0.81421 0.74767 0.60573 0.91900 0.70911 0.95241 0.08228 0.06170 0.16683 1.17420 0.81424 0.72694 0.71740 0.92703 0.94125 0.86703 0.21772 0.24558 0.15133 1.17422 0.81433 0.72496 0.69131 0.86084 0.92555 0.93253 0.12523 0.20759 0.23112 0.50904 0.22230 0.51121 0.24280 0.51091 0.26732 0.51210 0.27348 0.51682 0.23981 0.51723 0.24106 0.51753 0.22966 0.51799 0.24551 0.51346 0.21564 0.51798 0.24386 0.51667 0.25922 0.51592 0.25410 0.51657 0.25736 0.51564 0.25284 0.51465 0.27902 0.51455 0.27837 0.50626 0.25075 0.50409 0.26520 0.50517 0.23241 0.50777 0.28520 0.50851 0.25974 0.50850 0.25988</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.267411 -0.224987 -0.339782 0.361738 0.386497 0.211534 -0.761866 0.174028 -0.422262 0.132504 0.155964 -0.423507 -0.392431 -0.362640 -0.399705 -0.348328 -0.280681 -0.256208 -0.237491 0.097808 -0.264909 -0.233350 -0.782738 -0.687680 0.268665 0.245993 0.221777 0.214417 0.243366 0.241715 0.252804 0.236501 0.270892 0.238166 0.224113 0.229980 0.226064 0.231520 0.206334 0.207080 0.242987 0.230710 0.262420 0.207025 0.231752 0.231622</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.44427328e-01 -1.59506012e+00 3.57857014e-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">-0.8754 -4.0542 0.9096</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2462</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.4122 -131.9578 -135.0311</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9081 0.1618 -3.6939</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7215 -0.8241 -3.8974 0.9081 0.1618 -3.6939</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.3898 -15.1567 67.2169 17.4560 -63.7195 45.6672 -55.9883 -7.3987 -0.3149 -7.9043</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7303.5645 -2532.7709 -1567.1614 -63.9527 64.1077 -74.3137 71.2550 71.8181 168.2687 -1468.6570 -1478.1834 -724.1679 25.0637 68.8828 -43.5359</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1000.6585118</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.894E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.462E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5103387,-0.6127044,-2.8976343,0.6751545,0.1202604,-2.7463172</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3444273 -1.5950601 0.357857</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.00390205"
                        y3="-1.07046154"
                        z3="0.22828219">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002110 -0.000001508 -0.000010146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004552 -0.000004065 -0.000007753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002027 0.000004354 -0.000006139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004764 0.000000663 0.000002685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000135 -0.000007049 0.000006722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001997 -0.000000851 0.000000772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006419 0.000001321 0.000005664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003584 -0.000001008 0.000001163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001555 -0.000004715 0.000002645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007330 0.000009010 0.000001952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001336 -0.000005399 0.000008242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004394 -0.000001607 -0.000003093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002736 -0.000000922 0.000001458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002022 -0.000002216 -0.000002720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003576 -0.000001369 -0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008399 -0.000002224 -0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003027 -0.000000414 0.000001929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000048 0.000004392 -0.000009331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002251 -0.000000624 0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009668 0.000016984 0.000009337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005038 0.000003609 0.000008376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003258 -0.000004154 0.000007778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019806 -0.000002858 -0.000003754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001782 -0.000002197 0.000001745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003400 0.000005204 -0.000002965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002444 0.000001330 -0.000001100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001104 0.000000725 -0.000001446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001351 -0.000001841 0.000000279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003166 0.000001153 0.000000448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000263 -0.000002271 0.000000515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002194 0.000005732 -0.000004085</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001593 -0.000003448 0.000000748</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
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                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2341999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22O2/c1-4-24-22-14-13-18(20-11-7-8-12-21(20)22)15(2)17-9-5-6-10-19(17)16(3)23/h5-15H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,7,23,22,18,21,17,19,13,16,14,15,9,12,3,20,5,4,10,6,8,11,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:46OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s4;s5;s1s8;s9s11;s5;s6;s8;s10;s14;s13;s15s17;s2s10;s16s18;s1;s20;s22;s3;s7;s7;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299022</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H22O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        id="a40"
                        x3="4.04691"
                        y3="-3.09853"
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                        id="a41"
                        x3="-1.82097"
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                        id="a42"
                        x3="-3.14234"
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                        id="a43"
                        x3="-1.45044"
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                        id="a44"
                        x3="6.06945"
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                        id="a45"
                        x3="6.39581"
                        y3="-2.21868"
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                        id="a46"
                        x3="6.02964"
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               <bondArray>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C22H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2341999999998</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/C22H22O2/c1-4-24-22-14-13-18(20-11-7-8-12-21(20)22)15(2)17-9-5-6-10-19(17)16(3)23/h5-15H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,7,23,22,18,21,17,19,13,16,14,15,9,12,3,20,5,4,10,6,8,11,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:46OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s4;s5;s1s8;s9s11;s5;s6;s8;s10;s14;s13;s15s17;s2s10;s16s18;s1;s20;s22;s3;s7;s7;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/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-21395.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=000299022-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">000299022</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000202 0.000049 0.051111 0.011495</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">-4.367852e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1959.6911125153</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="4.003902"
                                 y3="-1.070462"
                                 z3="0.228282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.745315"
                                 y3="2.042185"
                                 z3="1.140357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.356295"
                                 y3="0.567941"
                                 z3="-1.324659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.045433"
                                 y3="0.146373"
                                 z3="-0.837776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.462212"
                                 y3="-0.268453"
                                 z3="-0.662744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.124835"
                                 y3="1.109907"
                                 z3="-0.746563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.39131"
                                 y3="0.552461"
                                 z3="-2.876943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.457942"
                                 y3="0.665605"
                                 z3="-0.385223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.326713"
                                 y3="-1.194665"
                                 z3="-0.557883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.794387"
                                 y3="-0.116103"
                                 z3="0.729505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.683368"
                                 y3="-0.73373"
                                 z3="-0.111775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.62948"
                                 y3="-1.648799"
                                 z3="-0.192971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.15225"
                                 y3="-1.26211"
                                 z3="-1.399467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.939395"
                                 y3="2.511833"
                                 z3="-0.997312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.529874"
                                 y3="1.610988"
                                 z3="-0.300046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.771427"
                                 y3="-0.969111"
                                 z3="1.312344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.999825"
                                 y3="3.416646"
                                 z3="-0.910113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.138239"
                                 y3="-2.087475"
                                 z3="-0.813223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.309102"
                                 y3="2.964934"
                                 z3="-0.562004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.188729"
                                 y3="0.952229"
                                 z3="1.607692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.449288"
                                 y3="-1.94594"
                                 z3="0.555453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.300391"
                                 y3="-2.487237"
                                 z3="0.50815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.144531"
                                 y3="0.716205"
                                 z3="3.118758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.788757"
                                 y3="-2.572722"
                                 z3="0.836141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.528521"
                                 y3="1.605994"
                                 z3="-0.99694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.632634"
                                 y3="1.253962"
                                 z3="-3.266144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.379043"
                                 y3="0.867415"
                                 z3="-3.262401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.150159"
                                 y3="-0.44438"
                                 z3="-3.289205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.479278"
                                 y3="-1.934462"
                                 z3="-0.617414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.780768"
                                 y3="-2.711947"
                                 z3="0.013288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.916446"
                                 y3="-1.396631"
                                 z3="-2.458892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.05822"
                                 y3="2.886909"
                                 z3="-1.242164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.522421"
                                 y3="1.244931"
                                 z3="-0.023629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.021634"
                                 y3="-0.854173"
                                 z3="2.371894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.824441"
                                 y3="4.481537"
                                 z3="-1.099626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.652592"
                                 y3="-2.839155"
                                 z3="-1.422681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.134907"
                                 y3="3.681828"
                                 z3="-0.49487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.207825"
                                 y3="-2.581171"
                                 z3="1.025175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.678614"
                                 y3="-2.8318"
                                 z3="1.360299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.046906"
                                 y3="-3.098527"
                                 z3="-0.382644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.82097"
                                 y3="-0.309446"
                                 z3="3.366796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.142337"
                                 y3="0.876582"
                                 z3="3.570714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.450438"
                                 y3="1.44656"
                                 z3="3.562214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.069446"
                                 y3="-3.618936"
                                 z3="1.055881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.395811"
                                 y3="-2.218677"
                                 z3="-0.014495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.029642"
                                 y3="-1.953211"
                                 z3="1.71686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C22H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2341999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22O2/c1-4-24-22-14-13-18(20-11-7-8-12-21(20)22)15(2)17-9-5-6-10-19(17)16(3)23/h5-15H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,7,23,22,18,21,17,19,13,16,14,15,9,12,3,20,5,4,10,6,8,11,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:46OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s4;s5;s1s8;s9s11;s5;s6;s8;s10;s14;s13;s15s17;s2s10;s16s18;s1;s20;s22;s3;s7;s7;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 6.601057 0.000000 5.816159 2.898454 0.000000 4.276289 3.273208 1.542600 0.000000 6.576304 3.017310 1.536470 2.547744 0.000000 3.740770 3.559125 2.604598 1.449768 3.843671 0.000000 6.433087 4.299220 1.552756 2.527319 2.592954 3.343688 0.000000 2.404227 4.678647 3.929438 2.508905 5.015715 1.450912 4.586743 0.000000 3.762340 4.201728 2.554847 1.398514 2.940573 2.446150 3.373736 2.834176 0.000000 6.883223 2.434658 2.599157 3.254204 1.439412 4.363734 3.927094 5.425924 3.544281 0.000000 1.404577 5.374642 4.414104 2.874084 5.195868 2.496193 5.089542 1.443513 2.442396 5.576290 0.000000 2.479881 5.175941 3.887095 2.479440 4.343729 2.858599 4.601568 2.465720 1.427095 4.771867 1.398079 0.000000 7.341444 4.398697 2.565178 3.538997 1.416428 4.934187 2.928568 6.018225 3.579944 2.444160 5.999314 4.946726 0.000000 4.870947 3.463794 3.025899 2.533776 4.406002 1.436196 3.578315 2.467630 3.782407 4.881503 3.789366 4.293488 5.580854 0.000000 2.773807 5.485281 5.100238 3.817798 6.290385 2.496933 5.654992 1.431797 4.265959 6.636196 2.499944 3.774808 7.356235 2.829891 0.000000 7.851191 3.633540 3.892194 4.520591 2.471020 5.703928 5.052748 6.660260 4.510363 1.421946 6.614219 5.647809 2.796989 6.296295 7.909849 0.000000 5.044443 4.485493 4.421596 3.810455 5.792316 2.472529 4.855077 2.837888 4.918085 6.176822 4.281378 5.129345 6.976683 1.396711 2.444102 7.581657 0.000000 8.271246 5.157194 3.879692 4.742762 2.478014 6.158542 4.332877 7.160463 4.560494 2.841171 6.989920 5.817537 1.413182 6.853458 8.528888 2.429676 8.245033 0.000000 4.170338 5.412636 5.300297 4.321096 6.616117 2.871621 5.768262 2.458178 5.118293 6.957971 3.778143 4.923804 7.766487 2.451592 1.396614 8.314071 1.428086 9.002935 0.000000 6.659034 1.266105 3.072345 3.408988 2.592246 4.067811 4.572488 5.064130 3.953014 1.509757 5.434736 4.958473 3.856770 4.359308 6.064309 2.506733 5.473269 4.347553 6.243774 0.000000 8.504700 4.853733 4.406929 5.149891 2.871661 6.488782 5.232072 7.444116 4.961262 2.473317 7.265633 6.131872 2.443695 7.163848 8.777849 1.409459 8.514474 1.410694 9.249757 3.823182 0.000000 1.474274 7.580627 6.685163 5.181900 7.212960 4.959628 7.286568 3.759408 4.312457 7.483792 2.464520 2.885882 7.789852 6.209139 4.247626 8.252617 6.493066 8.550808 5.643939 7.426143 8.766534 0.000000 7.024974 2.414884 4.515225 4.557939 3.920488 5.077840 6.045046 5.784739 4.824537 2.612198 5.987258 5.550131 5.034241 5.447652 6.684888 2.958076 6.379645 5.224554 6.953194 1.530027 4.355394 7.656000 0.000000 2.410806 8.840371 8.098431 6.571244 8.696827 6.149705 8.666437 4.803418 5.803126 8.928421 3.731471 4.383183 9.308988 7.261581 4.888446 9.705434 7.299174 10.074776 6.226486 8.755618 10.261053 1.526473 8.886194 0.000000 6.266761 2.192100 1.102096 2.152477 2.120617 2.710920 2.159437 4.141306 3.387972 2.747480 4.898758 4.605759 3.320323 2.628907 5.106177 4.122449 3.966765 4.526157 5.043658 2.765392 4.853559 7.279839 4.255604 8.623480 0.000000 6.253913 4.612657 2.182584 2.753815 3.527435 3.075343 1.104160 4.265856 3.775023 4.745046 4.989673 4.794536 4.020394 3.033334 5.123639 5.979685 4.142213 5.428747 5.077113 5.125110 6.277804 7.250972 6.583463 8.526812 2.464919 0.000000 7.528760 4.600649 2.211457 3.503825 2.838191 4.320348 1.106070 5.631634 4.345999 4.132207 6.173987 5.641010 2.933130 4.341287 6.651597 5.122485 5.586262 4.221921 6.636771 4.874548 5.174639 8.371713 6.387257 9.764504 2.530059 1.788680 0.000000 6.271287 5.114512 2.219623 2.790687 2.941212 3.749191 1.105353 4.762727 3.194401 4.354455 4.987556 4.331707 2.871961 4.284648 5.921344 5.321714 5.521775 4.214127 6.240678 5.196994 5.283969 6.949940 6.587695 8.348465 3.098656 1.775593 1.797688 0.000000 4.643339 4.528392 2.744335 2.157256 2.590303 3.443551 3.481675 3.929570 1.095657 3.237337 3.420491 2.169934 2.865038 4.682574 5.361365 3.936256 5.904742 3.667390 6.193462 4.025705 4.139653 4.941426 4.874227 6.465946 3.712113 4.147932 4.295996 3.131915 0.000000 2.771826 6.025389 4.731694 3.450462 4.942728 3.951479 5.391834 3.467742 2.177764 5.308806 2.177997 1.093487 5.332220 5.386752 4.673897 5.962541 6.201637 6.008971 5.907093 5.632514 6.300342 2.577573 6.066642 4.093952 5.533224 5.683979 6.391087 4.963734 2.471857 0.000000 7.430916 5.113863 2.753198 3.712359 2.169162 5.054380 2.509933 6.118576 3.764665 3.438099 6.107889 5.085610 1.093655 5.681533 7.433803 3.890500 7.052381 2.162931 7.834468 4.752244 3.426021 7.878800 6.014159 9.381950 3.616545 3.590696 2.461774 2.171629 3.101627 5.468597 0.000000 5.858654 3.039121 2.658837 2.772149 4.008892 2.191569 3.146312 3.464045 4.156400 4.515769 4.680076 4.951948 5.178043 1.093559 3.923006 5.931468 2.150913 6.447871 3.436213 4.050152 6.772690 7.137404 5.299273 8.265232 1.965366 2.663262 3.680480 4.059581 4.879879 6.025382 5.291370 0.000000 2.386078 6.424562 6.058902 4.681142 7.175228 3.476270 6.602509 2.174498 4.882727 7.480328 2.702774 4.095297 8.190162 3.923159 1.093414 8.687619 3.444661 9.313185 2.172648 6.912772 9.539840 3.776396 7.389343 4.113063 6.139348 6.090039 7.632979 6.759876 5.956351 4.814032 8.261059 5.016293 0.000000 8.309698 3.884225 4.773986 5.276752 3.461776 6.329971 6.037178 7.203910 5.254298 2.179065 7.151236 6.256601 3.891710 6.877016 8.381024 1.094742 8.078950 3.417543 8.771147 2.684517 2.162013 8.683118 2.558790 10.077486 4.859740 6.907751 6.116147 6.360923 4.759335 6.533163 4.985198 6.539554 9.118423 0.000000 6.110490 4.869407 5.048164 4.693302 6.413163 3.461501 5.379363 3.933578 5.895417 6.768869 5.377045 6.200085 7.605711 2.161830 3.433348 8.175629 1.095750 8.876232 2.189370 5.990920 9.132985 7.568295 6.908345 8.320190 4.418331 4.598724 5.950525 6.156879 6.834083 7.279196 7.673101 2.471349 4.348849 8.642792 0.000000 8.988261 6.232889 4.741675 5.597047 3.461759 7.030710 4.924825 7.994958 5.314668 3.936984 7.743875 6.511034 2.176841 7.751408 9.381729 3.428393 9.146170 1.095911 9.890237 5.443195 2.179949 9.165580 6.289326 10.686208 5.449810 6.025946 4.721468 4.635288 4.345512 6.592898 2.483709 7.343613 10.139920 4.328633 9.780023 0.000000 4.808781 6.319763 6.366957 5.416717 7.691221 3.967198 6.782793 3.452801 6.187608 7.996155 4.663784 5.897787 8.852315 3.439859 2.166195 9.349191 2.191192 10.091142 1.095627 7.201378 10.318108 6.252263 7.828446 6.605014 6.052733 6.025275 7.616541 7.264009 7.269693 6.832317 8.908968 4.332743 2.512111 9.763340 2.518634 10.981994 0.000000 9.368735 5.777340 5.502082 6.205385 3.966879 7.540935 6.293803 8.443622 5.921113 3.462465 8.183925 7.007277 3.441540 8.235136 9.781503 2.178174 9.574412 2.183451 10.286713 4.683928 1.095233 9.522726 4.963824 10.998210 5.929467 7.352281 6.186927 6.296380 5.047325 7.062680 4.335006 7.845964 10.507937 2.490627 10.190652 2.523259 11.349993 0.000000 2.118864 7.295417 6.642104 5.186622 6.955084 5.147593 7.423717 4.094964 4.194624 7.047883 2.749439 2.830387 7.532658 6.451051 4.745233 7.679520 6.856835 8.147479 6.118326 6.986114 8.215553 1.109724 7.041984 2.189650 7.236356 7.528897 8.470464 7.115807 4.690909 2.330370 7.755047 7.310292 4.387141 8.014247 7.935621 8.783736 6.788019 8.896287 0.000000 2.118520 7.892799 6.597345 5.171877 7.103266 5.136327 7.008954 4.085768 4.182731 7.545530 2.743150 2.825179 7.498947 6.442871 4.738531 8.278510 6.849543 8.258585 6.110817 7.697610 8.625184 1.109704 8.071300 2.189966 7.320879 7.011193 8.081740 6.519362 4.679370 2.332721 7.462944 7.308644 4.384134 8.816232 7.931632 8.765285 6.781855 9.375482 1.801286 0.000000 6.660221 3.239278 4.795360 4.622733 4.080449 5.254717 6.317576 5.773860 4.560621 2.817841 5.706972 5.135310 5.039557 5.884273 6.765008 2.908645 6.839166 5.099381 7.243940 2.195795 4.182083 7.098288 1.103709 8.332741 4.774582 6.917534 6.755938 6.691079 4.507188 5.476362 6.026664 5.879327 7.358647 2.475779 7.496097 6.112005 8.143415 4.702628 6.374459 7.501283 0.000000 8.125981 3.035941 5.220142 5.489068 4.438000 6.074708 6.689053 6.859816 5.776650 3.029680 7.077617 6.581270 5.410804 6.340461 7.748583 2.983718 7.278157 5.384827 7.941136 2.183700 4.332038 8.722888 1.107069 9.956909 4.898970 7.292712 6.875621 7.264448 5.703882 7.054770 6.447842 6.059454 8.473694 2.281632 7.712111 6.404808 8.795263 4.764668 8.072385 9.116784 1.787248 0.000000 6.870249 2.511397 4.966121 4.825767 4.670677 5.030996 6.501204 5.609597 5.206682 3.503192 5.944763 5.759215 5.903502 5.256937 6.304569 4.035390 5.982246 6.233629 6.478260 2.146996 5.435326 7.607503 1.100835 8.717342 4.562609 6.879852 6.911808 7.113913 5.462944 6.350492 6.818111 5.205278 6.969503 3.649833 6.455127 7.312340 7.256200 6.064416 7.032778 8.151105 1.805281 1.785349 0.000000 3.383210 9.650177 8.850906 7.352022 9.325695 7.075305 9.409067 5.785934 6.438968 9.536451 4.599278 5.015413 9.829702 8.253445 5.969930 10.194613 8.362198 10.489793 7.320136 9.455025 10.662697 2.170324 9.514112 1.105276 9.446855 9.345743 10.495326 9.004459 6.965856 4.505817 9.901440 9.227964 5.216879 10.545411 9.395953 11.032381 7.710280 11.324961 2.535415 2.535912 8.862941 10.554194 9.406892 0.000000 2.664314 9.261024 8.341278 6.826313 9.093304 6.276829 8.747118 4.895236 6.178820 9.456960 3.999595 4.803595 9.695289 7.288081 4.791813 10.329310 7.203033 10.565102 6.057835 9.294109 10.863489 2.176251 9.558674 1.103378 8.853719 8.487136 9.852458 8.415077 6.907325 4.641412 9.662762 8.320378 3.937798 10.774037 8.183386 11.155052 6.337066 11.655758 3.106306 2.535158 9.088112 10.649442 9.369655 1.792469 0.000000 2.664345 8.760451 8.376104 6.837044 8.978447 6.285561 9.080305 4.902447 6.186538 9.067156 4.003572 4.806407 9.720918 7.294790 4.797944 9.858653 7.209423 10.478795 6.064875 8.717518 10.543097 2.176344 8.712531 1.103397 8.783990 8.916401 10.171281 8.881824 6.914855 4.640126 9.888335 8.321337 3.940702 10.132379 8.186714 11.169232 6.343141 11.276233 2.535032 3.106591 8.188795 9.775976 8.421126 1.792517 1.789453 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H22O2</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="3.798239"
                                 y3="-1.214783"
                                 z3="0.164006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.898405"
                                 y3="1.805787"
                                 z3="1.577636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.477423"
                                 y3="0.863336"
                                 z3="-1.130794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.099838"
                                 y3="0.309901"
                                 z3="-0.711768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.620432"
                                 y3="-0.059788"
                                 z3="-0.681227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.999181"
                                 y3="1.202173"
                                 z3="-0.398981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.470526"
                                 y3="1.170631"
                                 z3="-2.652824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.31107"
                                 y3="0.654477"
                                 z3="-0.108942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.141905"
                                 y3="-1.067561"
                                 z3="-0.710491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.986685"
                                 y3="-0.189526"
                                 z3="0.70475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.49579"
                                 y3="-0.77705"
                                 z3="-0.12729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.423143"
                                 y3="-1.624737"
                                 z3="-0.419659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.313481"
                                 y3="-0.859068"
                                 z3="-1.623089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.853864"
                                 y3="2.630382"
                                 z3="-0.357028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.402358"
                                 y3="1.530464"
                                 z3="0.194009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.999142"
                                 y3="-1.116234"
                                 z3="1.076333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.932642"
                                 y3="3.466608"
                                 z3="-0.060777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.334319"
                                 y3="-1.759192"
                                 z3="-1.242629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.220901"
                                 y3="2.915092"
                                 z3="0.214266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.380045"
                                 y3="0.655916"
                                 z3="1.798635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.679074"
                                 y3="-1.895232"
                                 z3="0.118508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.053389"
                                 y3="-2.666741"
                                 z3="0.149858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.382596"
                                 y3="0.110945"
                                 z3="3.228314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.529835"
                                 y3="-2.861114"
                                 z3="0.485187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.633893"
                                 y3="1.815552"
                                 z3="-0.598424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.685148"
                                 y3="1.915373"
                                 z3="-2.871252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.43967"
                                 y3="1.586884"
                                 z3="-2.985815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.241899"
                                 y3="0.274237"
                                 z3="-3.257815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.679448"
                                 y3="-1.755474"
                                 z3="-0.939882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.543559"
                                 y3="-2.711459"
                                 z3="-0.435494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.052174"
                                 y3="-0.778037"
                                 z3="-2.681972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.12756"
                                 y3="3.076599"
                                 z3="-0.540241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.378072"
                                 y3="1.086677"
                                 z3="0.409853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.275309"
                                 y3="-1.216027"
                                 z3="2.130958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.787732"
                                 y3="4.552261"
                                 z3="-0.028727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.849535"
                                 y3="-2.353252"
                                 z3="-2.005954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.061307"
                                 y3="3.578463"
                                 z3="0.446766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.464937"
                                 y3="-2.591846"
                                 z3="0.42945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.400665"
                                 y3="-3.162236"
                                 z3="0.89814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.809852"
                                 y3="-3.072771"
                                 z3="-0.853772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.090269"
                                 y3="-0.95272"
                                 z3="3.264867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.38826"
                                 y3="0.202928"
                                 z3="3.681944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.683742"
                                 y3="0.713349"
                                 z3="3.828772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.779601"
                                 y3="-3.937794"
                                 z3="0.488864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.168028"
                                 y3="-2.356237"
                                 z3="-0.259965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.761249"
                                 y3="-2.444595"
                                 z3="1.480398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C22H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2341999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22O2/c1-4-24-22-14-13-18(20-11-7-8-12-21(20)22)15(2)17-9-5-6-10-19(17)16(3)23/h5-15H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,7,23,22,18,21,17,19,13,16,14,15,9,12,3,20,5,4,10,6,8,11,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:46OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s4;s5;s1s8;s9s11;s5;s6;s8;s10;s14;s13;s15s17;s2s10;s16s18;s1;s20;s22;s3;s7;s7;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3494571 0.1526518 0.1338778</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= 17766 NPrTT= 90670 LenC2= 15457 LenP2D= 48299.</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= 284 RedAO= T EigKep= 2.20D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 275 275 276 276 277 MxSgAt= 46 MxSgA2= 46.</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">-1000.25308353188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.39299945216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139915920281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.49133147650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098332024342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.725482098073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.765849378429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.43584775773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.710365659655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.64228157518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206433817449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65543653954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013154964361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65786263402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002426094479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65830818421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000445550190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65840199092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093806711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65843255218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030561263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65844215644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009604262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65843563942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006517023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65844438464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008745225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65844481589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000431249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65844482254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65844482282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65844482286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.65844482290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1000.65844482</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.954907326501e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.247725271343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.291884981355e+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=      264490 IEndB=      264490 NGot=   402653184 MDV=   402486275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486275 LenY=   402405178</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 402652436 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= 760000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 6.36D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.83D+02 2.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 6.36D-01 6.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.43D-04 1.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.01D-08 1.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.66D-12 1.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.68D-15 3.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 655 with 141 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 250.08 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">295.024 35.882 266.124 21.885 8.259 189.083</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">513.593 101.439 576.108 57.774 33.463 341.222</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">PT8843.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T15:38:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.78585 -18.75114 -9.99009 -9.95547 -9.95494 -9.92596 -9.92222 -9.91799 -9.91766 -9.91463 -9.90889 -9.90710 -9.90587 -9.90359 -9.90183 -9.89641 -9.89623 -9.89474 -9.89472 -9.89425 -9.89328 -9.89192 -9.89180 -9.88089 -0.96206 -0.94625 -0.79222 -0.78239 -0.74039 -0.72563 -0.70459 -0.70076 -0.67667 -0.66340 -0.66056 -0.65532 -0.63057 -0.58330 -0.57270 -0.56934 -0.55139 -0.54282 -0.52953 -0.50539 -0.49079 -0.47120 -0.45412 -0.44796 -0.44034 -0.42810 -0.42364 -0.41329 -0.40958 -0.39693 -0.39603 -0.39137 -0.38436 -0.37398 -0.36757 -0.36353 -0.35794 -0.35194 -0.34961 -0.34688 -0.34389 -0.34115 -0.33386 -0.32986 -0.32674 -0.32232 -0.31044 -0.30826 -0.30254 -0.30084 -0.29110 -0.28861 -0.28026 -0.26852 -0.26180 -0.23599 -0.22576 -0.21960 -0.21161 -0.19612 -0.16944</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.09102 -0.05537 -0.04455 -0.03094 -0.01337 0.01066 0.05779 0.05865 0.08286 0.08718 0.09126 0.09397 0.09658 0.10133 0.11590 0.11811 0.12684 0.12753 0.13598 0.13816 0.14229 0.14750 0.14811 0.15508 0.15990 0.16285 0.16443 0.16641 0.17058 0.17231 0.17540 0.18087 0.18402 0.18490 0.19144 0.19741 0.20555 0.21189 0.21565 0.21676 0.22506 0.23195 0.23618 0.24416 0.24609 0.24873 0.25242 0.26058 0.26584 0.26931 0.27392 0.27620 0.28353 0.29018 0.29474 0.30195 0.30547 0.30654 0.31563 0.32554 0.32696 0.33178 0.33777 0.34309 0.34794 0.34854 0.35683 0.35997 0.36362 0.36898 0.37049 0.37231 0.38113 0.38506 0.38899 0.39078 0.39416 0.40148 0.40542 0.41136 0.41464 0.41880 0.42212 0.42850 0.43380 0.43648 0.45274 0.45416 0.45652 0.46585 0.46721 0.47308 0.47762 0.48749 0.49603 0.50453 0.51556 0.52185 0.52655 0.53167 0.55666 0.56597 0.57906 0.59239 0.59682 0.60005 0.60638 0.61559 0.62112 0.63070 0.64193 0.66332 0.67027 0.67310 0.68555 0.71660 0.72810 0.73792 0.74402 0.75914 0.78056 0.80992 0.83042 0.83961 0.84392 0.86121 0.86666 0.87884 0.90000 0.90797 0.91681 0.92476 0.93376 0.94001 0.95070 0.96812 0.96935 0.98249 1.00163 1.01062 1.01417 1.02315 1.03326 1.05043 1.06926 1.07173 1.07920 1.08179 1.09060 1.10278 1.11133 1.11661 1.13181 1.14000 1.15335 1.16550 1.18450 1.20677 1.21191 1.22240 1.25193 1.26351 1.28107 1.29069 1.31517 1.33316 1.35336 1.38519 1.39758 1.45208 1.48387 1.50261 1.54197 1.72933 1.81998 22.28647 22.36901 22.49518 22.50115 22.51868 22.57207 22.59088 22.59278 22.61540 22.61813 22.62536 22.63579 22.65500 22.67526 22.69199 22.70650 22.73786 22.74025 22.75577 22.78323 22.79138 22.82769 41.55895 41.57580</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.267446 -0.225051 -0.339735 0.361894 0.386575 0.211666 -0.761848 0.173995 -0.422350 0.132288 0.156073 -0.423495 -0.392457 -0.362699 -0.399549 -0.348330 -0.280779 -0.256211 -0.237491 0.097956 -0.264879 -0.233402 -0.782733 -0.687607 0.268602 0.245959 0.221763 0.214421 0.243353 0.241697 0.252803 0.236432 0.270838 0.238178 0.224137 0.229992 0.226064 0.231521 0.206343 0.207086 0.242966 0.230706 0.262405 0.207011 0.231738 0.231605</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.267446 -0.225051 -0.071134 0.361894 0.386575 0.211666 -0.079705 0.173995 -0.178996 0.132288 0.156073 -0.181798 -0.139655 -0.126267 -0.128711 -0.110152 -0.056643 -0.026220 -0.011428 0.097956 -0.033358 0.180027 -0.046657 -0.017253</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.91649417e-01 -1.62419399e+00 1.10338905e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.95023790e+02 3.58823498e+01 2.66123805e+02 2.18848087e+01 8.25933685e+00 1.89083414e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.7009 -6.4464 -0.0004 0.0006 0.0007 4.1271 15.4940 22.2720 39.4828</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2341999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22O2/c1-4-24-22-14-13-18(20-11-7-8-12-21(20)22)15(2)17-9-5-6-10-19(17)16(3)23/h5-15H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,7,23,22,18,21,17,19,13,16,14,15,9,12,3,20,5,4,10,6,8,11,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:46OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s4;s5;s1s8;s9s11;s5;s6;s8;s10;s14;s13;s15s17;s2s10;s16s18;s1;s20;s22;s3;s7;s7;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
