<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.16738"
                        y3="1.29321"
                        z3="-1.88236"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.07454"
                        y3="0.4250"
                        z3="-0.74314"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.95493"
                        y3="-0.80759"
                        z3="-1.01038"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.82716"
                        y3="1.12799"
                        z3="0.39179"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.36726"
                        y3="0.09982"
                        z3="-0.38011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.08428"
                        y3="-0.79748"
                        z3="-0.1402"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.99991"
                        y3="0.38708"
                        z3="0.73076"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.43762"
                        y3="1.07041"
                        z3="-0.56494"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64034"
                        y3="-1.11793"
                        z3="0.16721"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7659"
                        y3="0.71054"
                        z3="-0.21878"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.79168"
                        y3="-1.80911"
                        z3="-1.94847"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.51007"
                        y3="2.29387"
                        z3="1.06115"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.97964"
                        y3="-1.50807"
                        z3="0.53743"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.04808"
                        y3="-0.6067"
                        z3="0.33638"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04033"
                        y3="-1.79895"
                        z3="-0.21438"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.84358"
                        y3="0.82374"
                        z3="1.73951"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.20191"
                        y3="2.37886"
                        z3="-1.06883"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.76674"
                        y3="-2.82415"
                        z3="-2.02261"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.37266"
                        y3="2.73535"
                        z3="2.08579"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.86917"
                        y3="-2.81849"
                        z3="-1.1703"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.51662"
                        y3="2.01403"
                        z3="2.41814"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.81315"
                        y3="1.65309"
                        z3="-0.40841"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.23106"
                        y3="-2.79207"
                        z3="1.09348"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.36176"
                        y3="-1.01733"
                        z3="0.69256"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.23351"
                        y3="3.27965"
                        z3="-1.23959"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.55735"
                        y3="2.91265"
                        z3="-0.91033"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.51548"
                        y3="-3.1657"
                        z3="1.43341"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.59075"
                        y3="-2.26881"
                        z3="1.22872"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.15274"
                        y3="-1.84965"
                        z3="0.34612"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.93138"
                        y3="-1.82678"
                        z3="-2.61404"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.61606"
                        y3="2.86405"
                        z3="0.81132"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.79521"
                        y3="0.85116"
                        z3="-2.6771"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.90544"
                        y3="-1.80011"
                        z3="0.44392"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.73864"
                        y3="0.2672"
                        z3="2.0046"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.17787"
                        y3="2.67668"
                        z3="-1.32952"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.65178"
                        y3="-3.61917"
                        z3="-2.75773"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.13408"
                        y3="3.65399"
                        z3="2.61985"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.61391"
                        y3="-3.61052"
                        z3="-1.24137"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.17174"
                        y3="2.36979"
                        z3="3.21227"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.83375"
                        y3="1.36773"
                        z3="-0.14701"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.39657"
                        y3="-3.47504"
                        z3="1.24754"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.19304"
                        y3="-0.32746"
                        z3="0.53755"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.03584"
                        y3="4.27749"
                        z3="-1.62817"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.36441"
                        y3="3.62889"
                        z3="-1.0531"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.71409"
                        y3="-4.14741"
                        z3="1.85988"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.59913"
                        y3="-2.57755"
                        z3="1.50004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <formula concise="C27H18O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</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/C27H18O/c28-27(24-15-7-5-13-22(24)23-14-6-8-16-25(23)27)26-17-18-9-1-2-10-19(18)20-11-3-4-12-21(20)26/h1-17,28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,26,25,20,21,18,19,23,24,22,17,15,16,11,12,9,13,14,10,8,6,7,3,4,5,2,1/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s5;s8;s3;s4;s9;s10s13;s6;s7;s8;s11;s12;s15s18;s16s19;s10;s13;s14;s17;s22s25;s23;s24s27;s9;s11;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29618.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=000231632.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231632</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</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 0 0 0 0 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="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 32 3 4 5 6 11 7 12 8 9 7 15 16 10 17 13 29 14 22 18 30 19 31 14 23 24 20 33 21 34 25 35 20 36 21 37 38 39 26 40 27 41 28 42 26 43 44 28 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4354 0.9826 1.5381 1.5325 1.5219 1.4257 1.3819 1.428 1.3813 1.4567 1.3627 1.4727 1.3865 1.3856 1.419 1.4218 1.4433 1.0938 1.457 1.4216 1.4095 1.0878 1.4103 1.0894 1.4122 1.4216 1.4217 1.408 1.0871 1.4086 1.0868 1.3801 1.0979 1.3935 1.0889 1.3926 1.0891 1.0895 1.0892 1.3798 1.0915 1.3802 1.0893 1.3806 1.0913 1.4127 1.0889 1.0884 1.4151 1.0886 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 1 1 1 3 3 4 2 2 6 2 2 7 2 2 8 3 3 7 4 4 6 5 5 10 5 5 13 8 8 14 3 3 18 4 4 19 9 9 14 10 10 13 6 6 20 7 7 21 8 8 25 11 11 20 12 12 21 15 15 18 16 16 19 10 10 26 13 13 27 14 14 28 17 17 26 22 22 25 23 23 28 24 24 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">32 3 4 5 4 5 5 6 11 11 7 12 12 8 9 9 7 15 15 6 16 16 10 17 17 13 29 29 14 22 22 18 30 30 19 31 31 14 23 23 13 24 24 20 33 33 21 34 34 25 35 35 20 36 36 21 37 37 18 38 38 19 39 39 26 40 40 27 41 41 28 42 42 26 43 43 25 44 44 28 45 45 27 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">110.2015 108.0477 106.1733 112.3232 102.4255 114.3594 112.7429 109.9784 129.1313 120.8659 109.9438 129.2952 120.7601 121.5654 118.4615 119.943 108.7399 120.5579 130.7005 108.9048 120.6192 130.4759 119.201 122.4351 118.3605 122.0417 121.2111 116.7472 120.2315 119.2654 120.5005 118.4182 121.3676 120.2129 118.4187 121.2683 120.3129 119.5386 120.5699 119.8903 118.9953 122.3795 118.6239 118.3917 121.1377 120.4701 118.4043 121.174 120.4217 121.3711 119.2374 119.3913 120.8111 119.2274 119.9614 120.9094 119.1019 119.9887 120.9547 119.1815 119.8637 120.8882 119.1852 119.9266 121.1431 118.9155 119.9412 120.3589 119.0857 120.5554 120.8213 119.0566 120.1221 120.1365 120.4341 119.4294 119.7135 120.7268 119.5594 119.9958 120.6903 119.3139 120.3088 120.4879 119.2033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">32 32 32 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 11 11 2 2 6 6 2 2 12 12 2 2 7 7 2 2 9 9 2 2 8 8 3 3 15 15 3 3 7 7 4 4 6 6 5 5 17 17 5 5 10 10 5 5 29 29 8 8 22 22 8 8 14 14 3 3 30 30 4 4 31 31 9 9 23 23 9 9 14 14 10 10 13 13 6 6 33 33 7 7 34 34 8 8 35 35 11 11 36 36 12 12 37 37 10 10 40 40 13 13 41 41 14 14 42 42 17 17 43 43 23 23 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 7 7 7 7 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 13 13 13 13 14 14 14 14 22 22 22 22 18 18 18 18 19 19 19 19 14 14 14 14 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 25 25 25 25 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">3 4 5 6 11 6 11 6 11 7 12 7 12 7 12 8 9 8 9 8 9 7 15 7 15 18 30 18 30 6 16 6 16 19 31 19 31 10 17 10 17 13 29 13 29 4 16 4 16 20 33 20 33 21 34 21 34 14 22 14 22 25 35 25 35 14 23 14 23 13 24 13 24 26 40 26 40 20 36 20 36 21 37 21 37 10 24 10 24 27 41 27 41 28 42 28 42 18 38 18 38 19 39 19 39 26 43 26 43 15 38 15 38 16 39 16 39 25 44 25 44 28 45 28 45 27 46 27 46 22 44 22 44 24 46 24 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-63.9947 -173.2713 63.0715 -111.1931 66.9899 0.6321 178.8151 122.9295 -58.8875 113.093 -67.2447 -0.1238 179.5385 -123.5127 56.1496 33.7898 -148.208 157.4001 -24.5977 -86.1186 91.8835 -0.9058 178.6656 -179.2638 0.3076 -178.2006 2.212 -0.1901 -179.7775 -0.4066 179.6754 179.8976 -0.0205 -179.6971 0.1909 -0.0665 179.8215 -179.5344 1.1497 2.4925 -176.8234 179.8522 -0.0945 -2.1122 177.941 0.8195 -179.2731 -178.6936 1.2137 -0.2111 -179.9533 179.2535 -0.4887 0.0879 179.9724 -179.8102 0.0743 -1.0608 179.5115 178.2831 -1.1446 -179.7731 0.0698 0.9055 -179.2515 0.2672 -179.3426 -179.7837 0.6064 -0.7391 179.6729 178.6815 -0.9065 0.616 -179.5603 -178.8101 1.0136 -0.0114 179.9325 179.581 -0.4751 0.0857 -179.9116 -179.8034 0.1993 1.1707 -179.2257 -179.2167 0.3869 179.3411 -0.6963 -0.2674 179.6952 179.3506 -0.583 -0.2389 179.8275 0.0105 -179.8527 179.7545 -0.1087 -0.0691 179.9068 -179.9545 0.0214 -0.1031 179.9055 -179.9458 0.0628 0.1032 179.9654 -179.8403 0.022 -0.0181 -179.9938 179.9792 0.0035 0.1971 -179.9793 -179.6248 0.1988 -0.01 179.9774 -179.972 0.0155 -0.035 -179.9708 179.8979 -0.0379 -0.4586 179.7157 179.5329 -0.2928 0.1619 -179.9015 -179.8257 0.1109</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</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= 20910 NPrTT= 108522 LenC2= 18209 LenP2D= 57250.</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= 316 RedAO= T EigKep= 1.09D-04 NBF= 316</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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 10 out of a maximum of 276</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">0.00381 0.00820 0.00895 0.01254 0.01419 0.01460 0.01575 0.01594 0.01660 0.01692 0.01723 0.01754 0.01787 0.01838 0.01944 0.01985 0.01993 0.02004 0.02030 0.02033 0.02054 0.02065 0.02075 0.02079 0.02083 0.02086 0.02088 0.02113 0.02124 0.02138 0.02139 0.02146 0.02166 0.02173 0.02187 0.02197 0.02201 0.02224 0.02233 0.02250 0.03969 0.06000 0.07645 0.10841 0.13959 0.14968 0.15967 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.16029 0.16069 0.16144 0.16341 0.21445 0.21986 0.21997 0.22005 0.22016 0.22560 0.22589 0.22716 0.22889 0.23717 0.24452 0.24591 0.24802 0.24876 0.25080 0.25374 0.25564 0.27930 0.29286 0.30762 0.32572 0.33548 0.34140 0.34372 0.34652 0.34696 0.34873 0.34889 0.34906 0.34927 0.34927 0.34934 0.34950 0.34979 0.34985 0.34999 0.35100 0.35139 0.35170 0.35206 0.36560 0.37265 0.38542 0.38954 0.39387 0.39536 0.39863 0.40486 0.41473 0.41556 0.42064 0.42647 0.42982 0.43113 0.43395 0.44132 0.45619 0.45773 0.46976 0.47036 0.47304 0.47333 0.48203 0.48405 0.48581 0.50594 0.51216 0.52308 0.55400</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.22269687D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00100778 0.00000135 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000134 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</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">0.000094 0.000013 0.009306 0.001008</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">-3.231380e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 32 3 4 5 6 11 7 12 8 9 7 15 16 10 17 13 29 14 22 18 30 19 31 14 23 24 20 33 21 34 25 35 20 36 21 37 38 39 26 40 27 41 28 42 26 43 44 28 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4971 0.9928 1.5416 1.5451 1.5471 1.4218 1.4041 1.426 1.4036 1.4692 1.3877 1.4773 1.4106 1.4092 1.4502 1.4355 1.4398 1.0949 1.4656 1.4299 1.4187 1.0968 1.419 1.0933 1.4377 1.4297 1.4294 1.416 1.0958 1.4153 1.0956 1.3992 1.0917 1.4165 1.0955 1.4152 1.0956 1.0958 1.0958 1.3992 1.0937 1.3989 1.0964 1.402 1.0938 1.4212 1.0956 1.0955 1.4247 1.0953 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 1 1 1 3 3 4 2 2 6 2 2 7 2 2 8 3 3 7 4 4 6 5 5 10 5 5 13 8 8 14 3 3 18 4 4 19 9 9 14 10 10 13 6 6 20 7 7 21 8 8 25 11 11 20 12 12 21 15 15 18 16 16 19 10 10 26 13 13 27 14 14 28 17 17 26 22 22 25 23 23 28 24 24 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">32 3 4 5 4 5 5 6 11 11 7 12 12 8 9 9 7 15 15 6 16 16 10 17 17 13 29 29 14 22 22 18 30 30 19 31 31 14 23 23 13 24 24 20 33 33 21 34 34 25 35 35 20 36 36 21 37 37 18 38 38 19 39 39 26 40 40 27 41 41 28 42 42 26 43 43 25 44 44 28 45 45 27 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">107.7064 107.3119 106.4622 112.39 101.5141 114.7597 113.5066 110.7863 128.2303 120.8338 110.209 129.4295 120.3593 122.9573 118.1603 118.7743 108.4416 120.4242 131.1318 108.9473 120.7832 130.2695 119.4158 122.4357 118.1479 123.2259 119.53 117.2402 120.421 118.6535 120.9247 118.8946 121.0877 120.0066 118.9256 121.1348 119.939 119.7045 120.2692 120.0264 118.4573 123.6152 117.9272 118.816 120.9656 120.218 118.7858 120.9371 120.2769 121.6684 118.3204 119.973 120.365 119.8662 119.7679 120.7076 119.5671 119.7251 120.6651 119.7459 119.589 120.4343 119.8617 119.7033 121.8781 119.6233 118.4985 120.8457 118.7383 120.416 121.3194 120.2438 118.4369 120.0905 119.7779 120.1308 119.5614 120.0977 120.3409 119.45 120.4978 120.0522 120.4313 119.777 119.7917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">32 32 32 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 11 11 2 2 6 6 2 2 12 12 2 2 7 7 2 2 9 9 2 2 8 8 3 3 15 15 3 3 7 7 4 4 6 6 5 5 17 17 5 5 10 10 5 5 29 29 8 8 22 22 8 8 14 14 3 3 30 30 4 4 31 31 9 9 23 23 9 9 14 14 10 10 13 13 6 6 33 33 7 7 34 34 8 8 35 35 11 11 36 36 12 12 37 37 10 10 40 40 13 13 41 41 14 14 42 42 17 17 43 43 23 23 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 7 7 7 7 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 13 13 13 13 14 14 14 14 22 22 22 22 18 18 18 18 19 19 19 19 14 14 14 14 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 25 25 25 25 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">3 4 5 6 11 6 11 6 11 7 12 7 12 7 12 8 9 8 9 8 9 7 15 7 15 18 30 18 30 6 16 6 16 19 31 19 31 10 17 10 17 13 29 13 29 4 16 4 16 20 33 20 33 21 34 21 34 14 22 14 22 25 35 25 35 14 23 14 23 13 24 13 24 26 40 26 40 20 36 20 36 21 37 21 37 10 24 10 24 27 41 27 41 28 42 28 42 18 38 18 38 19 39 19 39 26 43 26 43 15 38 15 38 16 39 16 39 25 44 25 44 28 45 28 45 27 46 27 46 22 44 22 44 24 46 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-61.76 -169.8266 65.3151 -108.3594 67.1649 3.1356 178.6599 125.9696 -58.5061 110.1686 -70.3722 -1.9708 177.4884 -125.6607 53.7985 39.8813 -143.9486 162.8663 -20.9637 -81.0098 95.1602 -3.1851 176.3166 -179.0912 0.4104 -175.2904 5.9228 -0.1644 -178.9513 0.2212 -179.8197 -179.2947 0.6644 179.8565 -0.4272 -0.7317 178.9846 176.5071 -3.1985 0.3594 -179.3461 -176.5341 2.7292 -0.2002 179.0631 1.8363 -178.1176 -177.5932 2.4529 -0.3602 179.8681 179.0121 -0.7596 -0.1503 180.0133 179.7989 -0.0375 -0.2059 -179.871 179.5122 -0.1529 179.819 -2.43 0.1099 177.8609 -0.1214 179.893 -179.4005 0.614 -0.1101 -179.9263 179.5473 -0.2689 0.1189 179.9726 -179.5445 0.3093 -0.1205 -179.7649 178.6797 -0.9646 0.307 -179.838 -179.4128 0.4422 0.2743 -179.8989 -179.7401 0.0867 179.9551 -0.1334 -0.0304 179.8811 179.7544 -0.2167 -0.0627 179.9662 0.0763 -179.9265 179.8498 -0.153 -0.2763 -179.9674 179.5611 -0.1299 -0.0257 179.6635 -177.7403 1.949 0.1655 -179.8317 179.8102 -0.187 0.2007 179.8923 -179.654 0.0375 -0.034 -179.9359 -179.8894 0.2088 -0.0521 179.9201 -179.9622 0.0101 -0.0187 -179.9662 179.953 0.0054 -0.0144 179.8872 -179.7025 0.1991 0.077 -179.9754 -179.8954</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.167375"
                                 y3="1.293209"
                                 z3="-1.88236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.07454"
                                 y3="0.425002"
                                 z3="-0.743136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.954926"
                                 y3="-0.807594"
                                 z3="-1.010375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.827161"
                                 y3="1.127993"
                                 z3="0.391789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.367261"
                                 y3="0.099818"
                                 z3="-0.380105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.084283"
                                 y3="-0.797481"
                                 z3="-0.140197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.999911"
                                 y3="0.387079"
                                 z3="0.73076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.43762"
                                 y3="1.07041"
                                 z3="-0.564942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.640337"
                                 y3="-1.117932"
                                 z3="0.167209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.765902"
                                 y3="0.710542"
                                 z3="-0.218775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.791676"
                                 y3="-1.809106"
                                 z3="-1.948474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.51007"
                                 y3="2.293869"
                                 z3="1.061146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.979641"
                                 y3="-1.508067"
                                 z3="0.537434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.048079"
                                 y3="-0.606701"
                                 z3="0.336384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.040333"
                                 y3="-1.79895"
                                 z3="-0.214375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.843575"
                                 y3="0.823739"
                                 z3="1.739507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.20191"
                                 y3="2.378858"
                                 z3="-1.068833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.766741"
                                 y3="-2.824151"
                                 z3="-2.022606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.372659"
                                 y3="2.735348"
                                 z3="2.085791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.869165"
                                 y3="-2.818492"
                                 z3="-1.170298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.516617"
                                 y3="2.014028"
                                 z3="2.418141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.813151"
                                 y3="1.653088"
                                 z3="-0.408406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.231061"
                                 y3="-2.792073"
                                 z3="1.093483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.361762"
                                 y3="-1.017332"
                                 z3="0.692557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.233514"
                                 y3="3.279651"
                                 z3="-1.239585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.557353"
                                 y3="2.912653"
                                 z3="-0.910325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.515476"
                                 y3="-3.165698"
                                 z3="1.433406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.590748"
                                 y3="-2.268807"
                                 z3="1.228717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.152741"
                                 y3="-1.849645"
                                 z3="0.346116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.931384"
                                 y3="-1.826784"
                                 z3="-2.614037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.616058"
                                 y3="2.864054"
                                 z3="0.811317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.795213"
                                 y3="0.851157"
                                 z3="-2.677096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.905437"
                                 y3="-1.800106"
                                 z3="0.443916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.73864"
                                 y3="0.2672"
                                 z3="2.004599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.177866"
                                 y3="2.676676"
                                 z3="-1.329516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.651775"
                                 y3="-3.619172"
                                 z3="-2.757726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.13408"
                                 y3="3.653985"
                                 z3="2.619851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.61391"
                                 y3="-3.61052"
                                 z3="-1.241368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.171744"
                                 y3="2.369786"
                                 z3="3.212267">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.833753"
                                 y3="1.367732"
                                 z3="-0.14701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.396574"
                                 y3="-3.47504"
                                 z3="1.247543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.193037"
                                 y3="-0.327455"
                                 z3="0.537549">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.035836"
                                 y3="4.277494"
                                 z3="-1.628165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.364412"
                                 y3="3.628888"
                                 z3="-1.053098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.714086"
                                 y3="-4.147408"
                                 z3="1.859883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.599133"
                                 y3="-2.577545"
                                 z3="1.50004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H18O/c28-27(24-15-7-5-13-22(24)23-14-6-8-16-25(23)27)26-17-18-9-1-2-10-19(18)20-11-3-4-12-21(20)26/h1-17,28H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,26,25,20,21,18,19,23,24,22,17,15,16,11,12,9,13,14,10,8,6,7,3,4,5,2,1/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s5;s8;s3;s4;s9;s10s13;s6;s7;s8;s11;s12;s15s18;s16s19;s10;s13;s14;s17;s22s25;s23;s24s27;s9;s11;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">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  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3898 -1.3715 0.0140</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4259</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.5897 -147.1669 -157.1583</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2270 -4.6946 2.5627</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0486 2.4714 -7.5200 7.2270 -4.6946 2.5627</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.6989 0.0421 -19.9147 8.2883 -26.2450 50.7596 -21.9496 -0.1701 6.8732 -37.1274</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7163.6917 -3624.4648 -1601.7264 119.6312 -131.5382 43.8780 -72.7358 -91.6459 10.2419 -1794.0308 -1597.7788 -832.7669 -39.1241 8.4742 -46.1116</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="-1.248602"
                                 y3="1.255306"
                                 z3="-1.989866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.096124"
                                 y3="0.397624"
                                 z3="-0.772251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.984662"
                                 y3="-0.84602"
                                 z3="-0.972957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.837669"
                                 y3="1.125147"
                                 z3="0.371435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.385426"
                                 y3="0.090223"
                                 z3="-0.44972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.121214"
                                 y3="-0.797097"
                                 z3="-0.120057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.016755"
                                 y3="0.407234"
                                 z3="0.729117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.455859"
                                 y3="1.087756"
                                 z3="-0.582239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.698473"
                                 y3="-1.161708"
                                 z3="0.060444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.806869"
                                 y3="0.739578"
                                 z3="-0.186556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="-1.830028"
                                 y3="-1.882782"
                                 z3="-1.907158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.496544"
                                 y3="2.309023"
                                 z3="1.043833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.027665"
                                 y3="-1.538632"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.104139"
                                 y3="-0.593353"
                                 z3="0.345453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.112321"
                                 y3="-1.798201"
                                 z3="-0.192554">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.877954"
                                 z3="1.750604">
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                              </property>
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                                 id="a17"
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                                 y3="2.410257"
                                 z3="-1.087013">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-2.827413"
                                 y3="-2.888532"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.351253"
                                 y3="2.785312"
                                 z3="2.071511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.957529"
                                 y3="-2.845018"
                                 z3="-1.133512">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="-3.526053"
                                 y3="2.077566"
                                 z3="2.420286">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="3.835512"
                                 y3="1.723779"
                                 z3="-0.319826">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="2.278843"
                                 y3="-2.846504"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="4.408642"
                                 y3="-1.008291"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="2.248686"
                                 y3="3.349057"
                                 z3="-1.202987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.572327"
                                 y3="3.005128"
                                 z3="-0.816344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.565635"
                                 y3="-3.225763"
                                 z3="1.382415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.637841"
                                 y3="-2.295007"
                                 z3="1.264441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.09254"
                                 y3="-1.909345"
                                 z3="0.178949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.946688"
                                 y3="-1.93399"
                                 z3="-2.55534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.58704"
                                 y3="2.860699"
                                 z3="0.791149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.926027"
                                 y3="0.732499"
                                 z3="-2.769797">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.99073"
                                 y3="-1.770391"
                                 z3="0.461962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.772154"
                                 y3="0.328288"
                                 z3="2.027607">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.209089"
                                 y3="2.664032"
                                 z3="-1.418921">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.720916"
                                 y3="-3.706885"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.096467"
                                 y3="3.709791"
                                 z3="2.601434">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.718871"
                                 y3="-3.630016"
                                 z3="-1.203639">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.173393"
                                 y3="2.459377"
                                 z3="3.217741">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.859938"
                                 y3="1.478322"
                                 z3="-0.025756">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.442025"
                                 y3="-3.549913"
                                 z3="1.070297">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.255212"
                                 y3="-0.319799"
                                 z3="0.681396">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.033025"
                                 y3="4.348178"
                                 z3="-1.597555">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.383048"
                                 y3="3.736369"
                                 z3="-0.907138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.751381"
                                 y3="-4.22878"
                                 z3="1.781225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.647962"
                                 y3="-2.58627"
                                 z3="1.573001">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H18O/c28-27(24-15-7-5-13-22(24)23-14-6-8-16-25(23)27)26-17-18-9-1-2-10-19(18)20-11-3-4-12-21(20)26/h1-17,28H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,26,25,20,21,18,19,23,24,22,17,15,16,11,12,9,13,14,10,8,6,7,3,4,5,2,1/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s5;s8;s3;s4;s9;s10s13;s6;s7;s8;s11;s12;s15s18;s16s19;s10;s13;s14;s17;s22s25;s23;s24s27;s9;s11;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.514940 8.480324 4.297368 2.512767 7.740970 4.788917 4.352408 6.550215 7.129677 0.000000 5.274791 4.832483 5.791734 3.423486 5.345148 5.363643 3.906327 5.443332 6.164400 6.374775 7.188551 2.179032 7.008222 7.117079 6.496769 3.445806 5.126085 8.069712 1.095626 7.770386 2.177313 6.904084 8.046026 8.244906 5.786545 6.656799 9.035890 9.121187 6.438855 7.730885 2.505287 6.251746 6.556409 4.350074 4.751047 9.141933 0.000000 6.043781 5.434361 3.908931 5.778734 6.361008 3.428132 4.788751 7.795563 6.085891 8.761540 3.448649 7.120864 7.257878 8.533493 2.178473 5.456846 8.469987 2.177178 7.582128 1.095802 6.865285 10.130237 7.373984 9.696869 9.861760 10.626339 8.688160 9.768404 5.125934 4.351203 7.948622 5.989162 2.511243 5.109987 7.996635 2.501476 8.673429 0.000000 6.092895 5.444304 5.768721 3.916278 6.312368 4.780439 3.426712 6.928901 6.842212 7.954308 7.114091 3.451667 7.874654 8.398314 5.455346 2.178998 6.899027 7.582528 2.177216 6.864153 1.095793 8.786242 8.646686 9.577631 7.847131 8.750306 9.776594 10.200853 6.706217 7.939885 4.348717 7.026956 5.114029 2.513260 6.383311 8.673713 2.501398 7.544989 0.000000 6.420414 6.099166 7.290288 6.718663 4.704021 8.299711 7.984945 3.471306 4.928993 2.187850 7.719607 6.499149 4.167186 2.740887 9.553264 8.924882 3.906545 9.055874 7.622862 9.882616 8.755973 1.093697 5.137068 2.645697 3.421134 2.148047 5.078049 3.993990 6.003767 7.194412 5.678720 6.446968 10.384009 9.915446 4.997720 9.567863 7.763578 10.919528 9.647995 0.000000 6.300333 5.041847 4.819554 5.753346 4.083802 5.460594 5.971275 4.923315 2.697442 4.673565 4.727673 6.554617 2.180274 3.468324 5.959366 6.945595 6.342551 5.292338 7.451608 5.874421 7.627108 5.955925 1.096442 3.919027 7.308508 7.146059 2.170763 3.438855 2.416785 4.632753 6.729857 6.220373 6.702022 7.387347 6.806574 5.623307 8.220013 6.567635 8.500352 6.177913 0.000000 7.205289 6.554941 7.445104 7.245199 5.016210 8.428206 8.303992 4.244181 4.675282 2.805352 7.703515 7.254534 3.456743 2.194266 9.523662 9.261197 5.184830 8.890685 8.332614 9.723436 9.267239 2.682202 3.916080 1.093813 5.103979 4.016276 3.433762 2.150008 5.601567 7.179529 6.652783 7.157219 10.350444 10.138065 6.227194 9.304365 8.600659 10.676761 10.151624 1.972194 5.012512 0.000000 4.526460 5.106817 6.596334 5.408061 4.707684 7.431220 6.815036 3.463284 5.906677 3.951170 7.337840 4.857256 6.237960 5.416760 8.804390 7.618935 2.163571 8.726112 5.926761 9.372520 7.225101 3.430600 7.648380 6.315024 1.095644 2.187126 8.282131 7.688172 6.843287 7.018666 3.844898 4.816978 9.540001 8.695503 2.488976 9.418840 5.923829 10.459199 8.079250 4.324125 8.357424 6.112783 0.000000 6.248476 6.417690 7.845404 6.866626 5.429972 8.802599 8.277533 3.960953 6.205116 3.461840 8.436658 6.357138 5.937889 4.685198 10.164320 9.125612 3.436674 9.851134 7.424802 10.626905 8.739409 2.166853 7.165556 5.028122 2.189301 1.095549 7.374381 6.415464 7.285915 7.954598 5.324730 6.378010 10.957488 10.200268 4.339789 10.445445 7.368507 11.713090 9.584259 2.470432 8.102454 4.442591 2.524598 0.000000 8.324431 7.170925 7.206302 7.866990 5.912746 7.913526 8.270866 6.254674 4.657066 5.426679 7.089429 8.415897 3.455190 3.961905 8.464120 9.170625 7.663123 7.698812 9.301823 8.356900 9.650878 6.313038 2.170650 3.442740 8.281740 7.688228 1.095260 2.189144 4.766843 6.792917 8.370356 8.197820 9.176526 9.668414 8.384488 7.893406 9.893987 9.000728 10.468862 6.088111 2.509862 4.330273 9.377266 8.430296 0.000000 8.661081 7.738638 8.232091 8.441153 6.240938 9.108569 9.206005 5.976392 5.367928 4.714776 8.278088 8.676858 3.928092 3.456823 9.949943 10.126357 7.188095 9.197423 9.648309 9.982866 10.326268 5.044234 3.429790 2.166032 7.381686 6.425026 2.186632 1.095622 5.946004 7.807565 8.316010 8.549354 10.727620 10.829595 8.130105 9.466312 10.033656 10.782873 11.163456 4.438234 4.344103 2.467003 8.438410 6.908463 2.517581 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2582894 0.1455792 0.1159719</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= 309 309 309 309 309 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="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= 20910 NPrTT= 108522 LenC2= 18121 LenP2D= 56854.</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= 316 RedAO= T EigKep= 1.14D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 308 309 309 309 309 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">-1113.05929726726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.19295533721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133658069954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.37327764295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180322305736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.06069494982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.312582693126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.38379425424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323099304421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41783318638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034038932136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41800854010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175353720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41803585641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027316312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41803057490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005281508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41802457887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005996032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41802212336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002455513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41809987904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077755681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41813769193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037812891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41813767540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41813770600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41813770892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41813770958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41813770969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.41813770959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000098</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">-1113.41813771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.108905353005e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.375464518312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.759560364594e+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=      322002 IEndB=      322002 NGot=   939524096 MDV=   939318907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318907 LenY=   939218610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.53356019e-01 -5.39577341e-01 5.50275476e-03</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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.008910732 0.019240688 -0.021773927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005742289 -0.009367220 0.009203731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003829275 0.010020576 0.018887819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007676362 -0.015750535 -0.003859145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003025135 0.009595639 -0.005517761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011503450 0.011321986 -0.000143178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011832942 -0.004208496 -0.011376972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010104081 -0.001281428 -0.001316719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010603417 -0.019003188 0.009226254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012050641 -0.005977301 0.003787822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003542847 -0.002826720 -0.006785159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006518859 0.008587262 0.001887312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015072300 -0.005186635 0.000940868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009150830 0.009212554 -0.002569342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008335031 -0.006168028 0.000607245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007342475 0.002074681 0.007170778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016367093 0.006778320 -0.001323658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006742310 -0.005465856 -0.011098487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008426098 0.010450117 0.001165941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012086352 -0.005113754 0.005294978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012094173 -0.003097163 0.006898321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005560313 -0.009379717 0.004219360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009874644 0.000929681 -0.001747621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000942063 0.011864159 -0.004693878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006111887 0.009177595 -0.002426464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004187907 0.011067508 -0.004101402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007760250 -0.008778979 0.004744996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007731564 -0.008740637 0.004556204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001413843 0.000395386 -0.001317465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005192210 -0.001012283 -0.003079805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002136608 0.001616072 0.000224447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002676919 -0.003554897 -0.005960220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004805120 -0.000538058 0.003353269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004988154 -0.002734885 0.001844913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005883072 -0.002129269 0.000490869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017625 -0.003737692 -0.002895188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000467303 0.003772269 0.002617239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002549262 -0.003597792 -0.000720385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002328041 0.001970563 0.003543882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001307320 0.002503521 -0.000432520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003790351 -0.002713693 0.000417145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002636389 -0.001756820 0.001058470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001770331 0.003997197 -0.001449795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370568 0.002611503 -0.000311706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000313954 -0.004375052 0.001825446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004472948 -0.000691179 0.000933492</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021773927</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007034869</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">-1113.42925590849</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42928949027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033581776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42928644548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003044789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42929043996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003994480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42929049110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42929051822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42929051856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42929051871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42929051868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1113.42929052</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.107655286385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.320356437090e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.732741584763e+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=      322002 IEndB=      322002 NGot=   939524096 MDV=   939318907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318907 LenY=   939218610</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="316">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string" dictRef="x:label" size="316">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="316">-18.766179 -9.979231 -9.921501 -9.920741 -9.919838 -9.919366 -9.918218 -9.916404 -9.915428 -9.915028 -9.914195 -9.913890 -9.913413 -9.912831 -9.912752 -9.909101 -9.908375 -9.908113 -9.907991 -9.907444 -9.906941 -9.906375 -9.905949 -9.904772 -9.904712 -9.904307 -9.903198 -9.895689 -0.933351 -0.811057 -0.801778 -0.771923 -0.769734 -0.743631 -0.723254 -0.705416 -0.695818 -0.685571 -0.676756 -0.656986 -0.654615 -0.651427 -0.616181 -0.579246 -0.570587 -0.563705 -0.552247 -0.534845 -0.527006 -0.522455 -0.519219 -0.481662 -0.479236 -0.470027 -0.452790 -0.446242 -0.437008 -0.430152 -0.425947 -0.414927 -0.401220 -0.398974 -0.392586 -0.384797 -0.381645 -0.379406 -0.375511 -0.375188 -0.372472 -0.369553 -0.355914 -0.352321 -0.346711 -0.328762 -0.323426 -0.321493 -0.318830 -0.318080 -0.315992 -0.307940 -0.298315 -0.295257 -0.288531 -0.282389 -0.276068 -0.258286 -0.255833 -0.240012 -0.235708 -0.226348 -0.218711 -0.203797 -0.199697 -0.191828 -0.077371 -0.065974 -0.064437 -0.057079 -0.033854 -0.028593 -0.005103 -0.002938 0.025561 0.051028 0.068540 0.083223 0.091600 0.094683 0.098431 0.103390 0.108066 0.112638 0.122955 0.127833 0.129931 0.131587 0.133524 0.135492 0.138950 0.146478 0.147974 0.152825 0.155824 0.164209 0.175638 0.178430 0.186651 0.191804 0.202201 0.203585 0.207056 0.210894 0.212459 0.218704 0.223043 0.229945 0.230959 0.232860 0.241235 0.248246 0.254004 0.259237 0.263946 0.268334 0.270222 0.273538 0.276368 0.284514 0.288252 0.290518 0.292681 0.298361 0.302956 0.311637 0.318018 0.321277 0.325606 0.327385 0.329727 0.339570 0.341844 0.345022 0.348625 0.351099 0.358226 0.360751 0.361077 0.365657 0.369334 0.372120 0.373183 0.375165 0.380204 0.384347 0.385871 0.388868 0.395251 0.400034 0.400319 0.407492 0.412056 0.413501 0.415529 0.418011 0.418932 0.421245 0.425966 0.435217 0.435625 0.443517 0.448476 0.457760 0.459681 0.465842 0.470882 0.483373 0.488549 0.495685 0.498128 0.511117 0.514887 0.526192 0.530146 0.538389 0.551635 0.555683 0.557787 0.572567 0.579523 0.583523 0.593850 0.601575 0.604721 0.606875 0.610319 0.615037 0.623655 0.632778 0.639942 0.644576 0.646557 0.652252 0.659318 0.666389 0.673340 0.689104 0.697126 0.700544 0.715021 0.722780 0.736766 0.796597 0.806797 0.815061 0.820368 0.826925 0.842799 0.855994 0.860676 0.891052 0.899226 0.909911 0.916685 0.933126 0.944745 0.948044 0.955079 0.973365 0.975091 0.980563 0.982003 0.987957 0.994312 1.007422 1.011771 1.021275 1.035709 1.042673 1.052480 1.074841 1.119506 1.122416 1.139906 1.147152 1.160880 1.166916 1.179529 1.192911 1.205128 1.209133 1.226644 1.255660 1.260155 1.266836 1.274369 1.300916 1.323733 1.327959 1.361583 1.386337 1.407887 1.446250 1.455957 1.478277 1.482102 1.501522 1.527226 1.757435 22.254309 22.360621 22.449228 22.464138 22.509466 22.535815 22.569135 22.578296 22.590363 22.598362 22.627552 22.640553 22.647160 22.675080 22.683142 22.689996 22.702776 22.718877 22.737078 22.739138 22.759967 22.767351 22.786882 22.794145 22.804596 22.815208 22.838299 41.547793</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="316">29.117435 15.958161 15.953516 15.953581 15.953526 15.952784 15.951828 15.952532 15.950751 15.951897 15.954258 15.955699 15.956238 15.954645 15.951716 15.955346 15.955359 15.955358 15.954988 15.954143 15.954158 15.955738 15.955009 15.953718 15.953956 15.951632 15.954944 15.952928 2.467969 1.541823 1.475260 1.492714 1.498818 1.547879 1.539360 1.585904 1.619623 1.614745 1.639305 1.644390 1.668060 1.676293 1.677670 1.454412 1.474905 1.536197 1.465023 1.531602 1.503061 1.437889 1.494986 1.248405 1.327778 1.249878 1.343449 1.223834 1.378280 1.212143 1.409863 1.388609 1.350446 1.342999 1.322926 1.363127 1.291513 1.313721 1.452165 1.415983 1.325769 1.337623 0.999641 1.319807 1.138754 1.448566 1.419824 1.159092 1.414189 1.118425 1.176422 1.503372 1.486715 1.541319 1.506811 1.632597 1.386184 1.106538 1.112098 1.307643 1.313232 1.191111 2.006175 1.217352 1.284672 1.274861 1.457915 1.459557 1.386699 1.399495 1.439726 1.447032 1.481021 1.514768 1.609794 1.513358 1.646664 1.515143 1.363194 1.264263 1.249326 1.285126 1.239320 1.270075 1.101633 1.198093 1.278275 1.431913 1.190719 1.378100 1.528288 1.568517 1.640160 1.447975 1.432158 1.243318 1.425253 1.577996 1.658032 1.295126 1.415798 1.516071 1.596558 1.428370 1.333849 1.363971 1.050910 1.180011 1.145723 1.195925 1.300519 1.443746 1.227799 1.335681 1.360815 1.356548 1.594778 1.776533 1.814699 1.425574 1.393469 1.406015 1.612987 1.470028 1.454860 1.521643 1.511505 1.481195 1.483432 1.685115 1.714820 1.484900 1.912358 1.836105 1.490620 1.629913 2.051180 1.678312 1.631163 1.561996 1.731254 1.822834 1.672117 1.944376 1.686501 1.556387 1.824184 1.851476 1.848712 1.774147 1.789867 1.826020 1.994813 1.823560 1.884594 1.964600 1.893207 2.030292 2.243014 1.852746 2.030598 1.747955 1.757537 1.985594 2.160351 2.062783 2.045808 1.919056 2.049884 1.875976 1.866090 1.883997 1.936707 2.105357 1.820355 1.932270 2.091532 1.969052 2.143015 2.017070 2.192750 2.129047 1.880645 2.678338 2.054753 2.557037 2.860166 2.733688 2.110407 2.294042 2.015209 2.396676 2.632876 2.737634 2.534787 2.340837 2.533498 2.258272 2.840432 2.536103 2.834075 3.092895 2.452338 2.506444 2.234408 2.496956 2.338998 2.264310 2.433952 2.559909 2.483594 2.576604 2.718177 2.743404 2.801403 2.889732 2.959802 2.853479 2.856688 2.875734 2.839760 2.932665 2.861194 2.907021 2.796630 2.885828 2.913105 2.828367 2.859449 2.860202 2.903446 2.822226 2.805977 2.716460 2.598336 2.753132 2.569928 2.732198 2.669084 2.662249 2.908698 2.963768 2.785024 3.043138 2.956564 3.016216 3.029948 3.001072 3.058649 2.980536 2.876020 2.916071 3.012541 3.447536 3.003223 2.896403 2.912551 2.977580 2.972847 5.077171 57.412085 57.408326 57.406641 57.405856 57.410500 57.411239 57.401459 57.404600 57.400320 57.401691 57.405102 57.410154 57.412359 57.400470 57.407197 57.408984 57.406145 57.409289 57.395056 57.397088 57.400744 57.400266 57.390500 57.383691 57.388798 57.382334 57.390017 105.845168</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.107655286385D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9893S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T07:08:07.000+01:00</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 C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.427682 -0.280785 0.269976 0.343875 0.398235 0.170862 0.136798 0.122785 -0.752828 0.246661 -0.438428 -0.403028 0.504400 0.107188 -0.422962 -0.421759 -0.349400 -0.249919 -0.267695 -0.236627 -0.235711 -0.413167 -0.483518 -0.342074 -0.319183 -0.271943 -0.252329 -0.271377 0.258049 0.263225 0.273276 0.354479 0.247247 0.247678 0.337128 0.232377 0.230877 0.230723 0.230276 0.224361 0.255573 0.221340 0.234474 0.232700 0.233283 0.232566</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="89">-9.91937 -9.91822 -9.91640 -9.91543 -9.91503 -9.91419 -9.91389 -9.91341 -9.91283 -9.91275 -9.90910 -9.90838 -9.90811 -9.90799 -9.90744 -9.90694 -9.90638 -9.90595 -9.90477 -9.90471 -9.90431 -9.90320 -9.89569 -0.93335 -0.81106 -0.80178 -0.77192 -0.76973 -0.74363 -0.72325 -0.70542 -0.69582 -0.68557 -0.67676 -0.65699 -0.65461 -0.65143 -0.61618 -0.57925 -0.57059 -0.56371 -0.55225 -0.53484 -0.52701 -0.52245 -0.51922 -0.48166 -0.47924 -0.47003 -0.45279 -0.44624 -0.43701 -0.43015 -0.42595 -0.41493 -0.40122 -0.39897 -0.39259 -0.38480 -0.38164 -0.37941 -0.37551 -0.37519 -0.37247 -0.36955 -0.35591 -0.35232 -0.34671 -0.32876 -0.32343 -0.32149 -0.31883 -0.31808 -0.31599 -0.30794 -0.29831 -0.29526 -0.28853 -0.28239 -0.27607 -0.25829 -0.25583 -0.24001 -0.23571 -0.22635 -0.21871 -0.20380 -0.19970 -0.19183</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.07737 -0.06597 -0.06444 -0.05708 -0.03385 -0.02859 -0.00510 -0.00294 0.02556 0.05103 0.06854 0.08322 0.09160 0.09468 0.09843 0.10339 0.10807 0.11264 0.12295 0.12783 0.12993 0.13159 0.13352 0.13549 0.13895 0.14648 0.14797 0.15282 0.15582 0.16421 0.17564 0.17843 0.18665 0.19180 0.20220 0.20359 0.20706 0.21089 0.21246 0.21870 0.22304 0.22995 0.23096 0.23286 0.24124 0.24825 0.25400 0.25924 0.26395 0.26833 0.27022 0.27354 0.27637 0.28451 0.28825 0.29052 0.29268 0.29836 0.30296 0.31164 0.31802 0.32128 0.32561 0.32739 0.32973 0.33957 0.34184 0.34502 0.34862 0.35110 0.35823 0.36075 0.36108 0.36566 0.36933 0.37212 0.37318 0.37516 0.38020 0.38435 0.38587 0.38887 0.39525 0.40003 0.40032 0.40749 0.41206 0.41350 0.41553 0.41801 0.41893 0.42125 0.42597 0.43522 0.43563 0.44352 0.44848 0.45776 0.45968 0.46584 0.47088 0.48337 0.48855 0.49568 0.49813 0.51112 0.51489 0.52619 0.53015 0.53839 0.55164 0.55568 0.55779 0.57257 0.57952 0.58352 0.59385 0.60158 0.60472 0.60687 0.61032 0.61504 0.62365 0.63278 0.63994 0.64458 0.64656 0.65225 0.65932 0.66639 0.67334 0.68910 0.69713 0.70054 0.71502 0.72278 0.73677 0.79660 0.80680 0.81506 0.82037 0.82692 0.84280 0.85599 0.86068 0.89105 0.89923 0.90991 0.91668 0.93313 0.94475 0.94804 0.95508 0.97336 0.97509 0.98056 0.98200 0.98796 0.99431 1.00742 1.01177 1.02128 1.03571 1.04267 1.05248 1.07484 1.11951 1.12242 1.13991 1.14715 1.16088 1.16692 1.17953 1.19291 1.20513 1.20913 1.22664 1.25566 1.26016 1.26684 1.27437 1.30092 1.32373 1.32796 1.36158 1.38634 1.40789 1.44625 1.45596 1.47828 1.48210 1.50152 1.52723 1.75744 22.25431 22.36062 22.44923 22.46414 22.50947 22.53581 22.56913 22.57830 22.59036 22.59836 22.62755 22.64055 22.64716 22.67508 22.68314 22.69000 22.70278 22.71888 22.73708 22.73914 22.75997 22.76735 22.78688 22.79415 22.80460 22.81521 22.83830 41.54779</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="316">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        x3="3.75138132"
                        y3="-4.22878011"
                        z3="1.78122546"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.6479621"
                        y3="-2.58627042"
                        z3="1.57300077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H18O/c28-27(24-15-7-5-13-22(24)23-14-6-8-16-25(23)27)26-17-18-9-1-2-10-19(18)20-11-3-4-12-21(20)26/h1-17,28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,26,25,20,21,18,19,23,24,22,17,15,16,11,12,9,13,14,10,8,6,7,3,4,5,2,1/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s5;s8;s3;s4;s9;s10s13;s6;s7;s8;s11;s12;s15s18;s16s19;s10;s13;s14;s17;s22s25;s23;s24s27;s9;s11;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H18O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.2486"
                        y3="1.25531"
                        z3="-1.98987"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.09612"
                        y3="0.39762"
                        z3="-0.77225"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.98466"
                        y3="-0.84602"
                        z3="-0.97296"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.83767"
                        y3="1.12515"
                        z3="0.37144"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.38543"
                        y3="0.09022"
                        z3="-0.44972"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.12121"
                        y3="-0.7971"
                        z3="-0.12006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.01675"
                        y3="0.40723"
                        z3="0.72912"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.45586"
                        y3="1.08776"
                        z3="-0.58224"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.69847"
                        y3="-1.16171"
                        z3="0.06044"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.80687"
                        y3="0.73958"
                        z3="-0.18656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.83003"
                        y3="-1.88278"
                        z3="-1.90716"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.49654"
                        y3="2.30902"
                        z3="1.04383"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.02766"
                        y3="-1.53863"
                        z3="0.46584"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.10414"
                        y3="-0.59335"
                        z3="0.34545"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.11232"
                        y3="-1.7982"
                        z3="-0.19255"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.86575"
                        y3="0.87795"
                        z3="1.7506"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.21764"
                        y3="2.41026"
                        z3="-1.08701"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.82741"
                        y3="-2.88853"
                        z3="-1.98639"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.35125"
                        y3="2.78531"
                        z3="2.07151"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.95753"
                        y3="-2.84502"
                        z3="-1.13351"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.52605"
                        y3="2.07757"
                        z3="2.42029"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.83551"
                        y3="1.72378"
                        z3="-0.31983"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.27884"
                        y3="-2.8465"
                        z3="0.98582"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.40864"
                        y3="-1.00829"
                        z3="0.75706"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.24869"
                        y3="3.34906"
                        z3="-1.20299"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.57233"
                        y3="3.00513"
                        z3="-0.81634"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.56564"
                        y3="-3.22576"
                        z3="1.38242"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.63784"
                        y3="-2.29501"
                        z3="1.26444"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.09254"
                        y3="-1.90935"
                        z3="0.17895"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.94669"
                        y3="-1.93399"
                        z3="-2.55534"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.58704"
                        y3="2.8607"
                        z3="0.79115"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.92603"
                        y3="0.7325"
                        z3="-2.7698"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.99073"
                        y3="-1.77039"
                        z3="0.46196"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.77215"
                        y3="0.32829"
                        z3="2.02761"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.20909"
                        y3="2.66403"
                        z3="-1.41892"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.72092"
                        y3="-3.70689"
                        z3="-2.70685"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.09647"
                        y3="3.70979"
                        z3="2.60143"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.71887"
                        y3="-3.63002"
                        z3="-1.20364"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.17339"
                        y3="2.45938"
                        z3="3.21774"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.85994"
                        y3="1.47832"
                        z3="-0.02576"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.44203"
                        y3="-3.54991"
                        z3="1.0703"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.25521"
                        y3="-0.3198"
                        z3="0.6814"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.03302"
                        y3="4.34818"
                        z3="-1.59756"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.38305"
                        y3="3.73637"
                        z3="-0.90714"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.75138"
                        y3="-4.22878"
                        z3="1.78123"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.64796"
                        y3="-2.58627"
                        z3="1.5730"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <formula concise="C27H18O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</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/C27H18O/c28-27(24-15-7-5-13-22(24)23-14-6-8-16-25(23)27)26-17-18-9-1-2-10-19(18)20-11-3-4-12-21(20)26/h1-17,28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,26,25,20,21,18,19,23,24,22,17,15,16,11,12,9,13,14,10,8,6,7,3,4,5,2,1/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s5;s8;s3;s4;s9;s10s13;s6;s7;s8;s11;s12;s15s18;s16s19;s10;s13;s14;s17;s22s25;s23;s24s27;s9;s11;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30391.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=000231632-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231632</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</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 0 0 0 0 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">0.000204 0.000056 0.023956 0.003816</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.748191e-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">2366.5302563269</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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="-1.248602"
                                 y3="1.255306"
                                 z3="-1.989866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.096124"
                                 y3="0.397624"
                                 z3="-0.772251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.984662"
                                 y3="-0.84602"
                                 z3="-0.972957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.837669"
                                 y3="1.125147"
                                 z3="0.371435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.385426"
                                 y3="0.090223"
                                 z3="-0.44972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.121214"
                                 y3="-0.797097"
                                 z3="-0.120057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.016755"
                                 y3="0.407234"
                                 z3="0.729117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.455859"
                                 y3="1.087756"
                                 z3="-0.582239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.698473"
                                 y3="-1.161708"
                                 z3="0.060444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.806869"
                                 y3="0.739578"
                                 z3="-0.186556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.830028"
                                 y3="-1.882782"
                                 z3="-1.907158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.496544"
                                 y3="2.309023"
                                 z3="1.043833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.027665"
                                 y3="-1.538632"
                                 z3="0.465838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.104139"
                                 y3="-0.593353"
                                 z3="0.345453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.112321"
                                 y3="-1.798201"
                                 z3="-0.192554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.86575"
                                 y3="0.877954"
                                 z3="1.750604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.217641"
                                 y3="2.410257"
                                 z3="-1.087013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.827413"
                                 y3="-2.888532"
                                 z3="-1.986387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.351253"
                                 y3="2.785312"
                                 z3="2.071511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.957529"
                                 y3="-2.845018"
                                 z3="-1.133512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.526053"
                                 y3="2.077566"
                                 z3="2.420286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.835512"
                                 y3="1.723779"
                                 z3="-0.319826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.278843"
                                 y3="-2.846504"
                                 z3="0.985824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.408642"
                                 y3="-1.008291"
                                 z3="0.757059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.248686"
                                 y3="3.349057"
                                 z3="-1.202987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.572327"
                                 y3="3.005128"
                                 z3="-0.816344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.565635"
                                 y3="-3.225763"
                                 z3="1.382415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.637841"
                                 y3="-2.295007"
                                 z3="1.264441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.09254"
                                 y3="-1.909345"
                                 z3="0.178949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.946688"
                                 y3="-1.93399"
                                 z3="-2.55534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.58704"
                                 y3="2.860699"
                                 z3="0.791149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.926027"
                                 y3="0.732499"
                                 z3="-2.769797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.99073"
                                 y3="-1.770391"
                                 z3="0.461962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.772154"
                                 y3="0.328288"
                                 z3="2.027607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.209089"
                                 y3="2.664032"
                                 z3="-1.418921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.720916"
                                 y3="-3.706885"
                                 z3="-2.706853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.096467"
                                 y3="3.709791"
                                 z3="2.601434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.718871"
                                 y3="-3.630016"
                                 z3="-1.203639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.173393"
                                 y3="2.459377"
                                 z3="3.217741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.859938"
                                 y3="1.478322"
                                 z3="-0.025756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.442025"
                                 y3="-3.549913"
                                 z3="1.070297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.255212"
                                 y3="-0.319799"
                                 z3="0.681396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.033025"
                                 y3="4.348178"
                                 z3="-1.597555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.383048"
                                 y3="3.736369"
                                 z3="-0.907138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.751381"
                                 y3="-4.22878"
                                 z3="1.781225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.647962"
                                 y3="-2.58627"
                                 z3="1.573001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H18O/c28-27(24-15-7-5-13-22(24)23-14-6-8-16-25(23)27)26-17-18-9-1-2-10-19(18)20-11-3-4-12-21(20)26/h1-17,28H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,26,25,20,21,18,19,23,24,22,17,15,16,11,12,9,13,14,10,8,6,7,3,4,5,2,1/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s5;s8;s3;s4;s9;s10s13;s6;s7;s8;s11;s12;s15s18;s16s19;s10;s13;s14;s17;s22s25;s23;s24s27;s9;s11;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 1.497149 0.000000 2.447746 1.541568 0.000000 2.437147 1.545055 2.390501 0.000000 2.529726 1.547098 2.601470 2.586023 0.000000 3.348913 2.440021 1.421824 2.363065 3.632153 0.000000 3.352381 2.437831 2.352215 1.426036 3.614552 1.477302 0.000000 3.053456 2.650472 3.966023 3.429026 1.469170 4.971507 4.710312 0.000000 3.719789 2.519023 2.892540 3.429058 1.387659 3.841293 4.087985 2.459017 0.000000 4.468193 3.961480 5.107966 4.693799 2.520774 6.124374 5.904533 1.450180 2.849777 0.000000 3.192568 2.650826 1.404108 3.773550 3.305316 2.457560 3.688149 4.623479 3.284010 5.598040 0.000000 3.221044 2.666823 3.776241 1.403584 3.270411 3.693531 2.454972 3.585009 4.222692 4.743035 5.137197 0.000000 4.956864 3.878145 4.318404 4.695257 2.487642 5.234893 5.413121 2.885020 1.439850 2.494598 4.542174 5.249626 0.000000 5.274240 4.457971 5.262883 5.232149 2.913928 6.246057 6.213994 2.530527 2.488270 1.465643 5.575203 5.484324 1.437651 0.000000 4.555779 3.775598 2.458172 3.746744 4.884875 1.410588 2.629389 6.283727 4.859308 7.369908 2.855851 5.023966 6.180638 7.336103 0.000000 4.580718 3.777081 3.732072 2.465020 4.851231 2.619065 1.409186 5.814267 5.277215 6.949502 5.014484 2.856680 6.497911 7.260754 3.316394 0.000000 2.869043 3.082738 4.568489 3.621256 2.545836 5.481586 5.023996 1.435463 3.787496 2.475406 5.328331 3.452181 4.319862 3.825246 6.849793 6.020040 0.000000 4.434416 3.907724 2.430869 4.759048 4.642915 2.818441 4.274563 6.010733 4.427563 6.938855 1.418657 6.161820 5.604232 6.774115 2.461229 5.406446 6.726701 0.000000 4.477895 3.919615 4.752867 2.431085 4.594510 4.269598 2.810724 4.941476 5.378121 5.990836 6.155695 1.418979 6.360000 6.644995 5.407027 2.456562 4.780580 6.991836 0.000000 4.988415 4.339686 2.813179 4.745617 5.286253 2.433207 3.864141 6.713820 5.092879 7.713827 2.459814 6.112399 6.331438 7.558074 1.416047 4.710315 7.375802 1.416493 6.674797 0.000000 5.031137 4.349604 4.736807 2.820555 5.242722 3.857580 2.430935 5.900367 5.823089 6.977947 6.106360 2.463149 6.909453 7.442996 4.710861 1.415252 5.908846 6.676001 1.415169 6.086665 0.000000 5.371845 5.126832 6.395692 5.746406 3.819486 7.402078 7.056000 2.477122 4.279212 1.429867 6.901105 5.534699 3.811680 2.519247 8.694170 8.019447 2.813019 8.273174 6.717247 9.070142 7.862952 0.000000 6.174338 5.000560 5.100611 5.753013 3.777589 5.880787 6.220616 4.314455 2.488460 3.809629 5.116730 6.390334 1.429687 2.483521 6.582894 7.225822 5.749464 5.908439 7.371150 6.586647 7.746029 5.001542 0.000000 6.683852 5.883692 6.625226 6.611858 4.341580 7.583711 7.559167 3.860837 3.778116 2.551692 6.839868 6.779235 2.456649 1.429448 8.610025 8.544625 5.026884 7.963812 7.862276 8.771581 8.674573 2.992050 2.822659 0.000000 4.151385 4.481545 5.964295 4.911505 3.828727 6.870164 6.333421 2.475356 4.934209 2.855535 6.671125 4.489612 5.169461 4.321118 8.244856 7.226090 1.399232 8.080100 5.674468 8.768609 6.934869 2.437113 6.570904 5.243441 0.000000 5.261215 5.347472 6.762839 5.849205 4.334446 7.729503 7.249380 2.865407 5.137151 2.472908 7.366612 5.444105 4.967467 3.810254 9.083771 8.151017 2.443702 8.778434 6.593696 9.540626 7.856408 1.399161 6.257995 4.391190 1.421199 0.000000 7.391153 6.285182 6.482033 7.010577 4.946333 7.271162 7.546743 5.188205 3.772075 4.331435 6.460501 7.508272 2.460056 2.866679 7.966773 8.497149 6.586036 7.234198 8.462709 7.941842 8.915970 5.241033 1.398912 2.453347 7.186579 6.607465 0.000000 7.605619 6.654076 7.138842 7.377475 5.168240 8.022687 8.135202 4.997832 4.272306 3.829694 7.215421 7.673098 2.832470 2.468280 8.884536 9.089285 6.274282 8.163956 8.678043 8.940530 9.332981 4.393663 2.438575 1.402001 6.606945 5.792790 1.424728 0.000000 4.006901 2.689622 2.457168 3.505805 2.149872 3.240273 3.770976 3.458260 1.094854 3.944231 2.715035 4.529225 2.171406 3.460970 4.038441 4.947348 4.688091 3.623123 5.542867 4.187622 5.719096 5.373822 2.674467 4.626743 5.919618 6.210789 4.069832 4.868627 0.000000 3.253079 2.939075 2.182889 4.326451 3.210234 3.457122 4.533670 4.335471 3.185169 5.181534 1.096837 5.591024 4.258004 5.159565 3.952522 5.913468 5.070778 2.184487 6.756653 3.452062 6.892210 6.422323 4.876123 6.364626 6.320590 6.916682 6.126635 6.775546 2.864701 0.000000 3.278566 2.961440 4.336494 2.179994 3.187630 4.542225 3.453528 3.033638 4.285584 4.119913 5.597007 1.093340 5.128023 5.074832 5.924578 3.949908 2.643343 6.766656 2.181160 6.900704 3.450389 4.699555 6.389315 6.318788 3.500916 4.461527 7.391842 7.355589 4.834526 5.858104 0.000000 0.992811 2.032551 2.615543 3.294329 2.741384 3.765585 4.088929 3.253459 3.773233 4.539570 2.898458 4.165896 4.934741 5.263545 4.816544 5.394178 3.200304 4.164236 5.448263 4.966494 5.958716 5.445847 6.097962 6.627802 4.402280 5.405184 7.285858 7.509827 4.045880 2.675179 4.162269 0.000000 5.400910 4.625097 3.456863 4.281837 5.761606 2.186581 2.951271 7.128665 5.735743 8.217242 3.951632 5.402733 7.022222 8.180825 1.095795 3.152762 7.643364 3.453200 5.505626 2.183544 4.559286 9.524860 7.367438 9.434833 9.021638 9.887649 8.727928 9.676186 4.908327 5.048282 6.399050 5.764593 0.000000 5.423548 4.621386 4.260575 3.462527 5.726644 2.933352 2.184888 6.795310 6.001465 7.906533 5.387700 3.952309 7.222330 8.106482 3.144273 1.095642 7.064920 5.499281 3.449588 4.552599 2.183332 9.030490 7.802639 9.364174 8.297830 9.213246 9.086599 9.798577 5.506662 6.384003 5.045504 6.162075 2.627446 0.000000 2.106027 2.694136 4.163159 3.124542 2.755892 4.975679 4.484782 2.176952 4.130896 3.459871 5.006984 3.016682 4.951961 4.701583 6.331673 5.462625 1.091669 6.354001 4.330494 6.913161 5.388389 3.904232 6.358670 5.988079 2.162370 3.433776 7.335092 7.169822 4.853859 4.875354 2.357310 2.616137 7.088014 6.492075 0.000000 5.225430 4.819712 3.425349 5.796940 5.400189 3.913901 5.368369 6.704328 5.082133 7.528568 2.181867 7.194295 6.108708 7.276120 3.449751 6.496177 7.453559 1.095497 8.069575 2.178859 7.771465 8.841762 6.274847 8.373273 8.760415 9.393085 7.514939 8.480323 4.297367 2.512767 7.740969 4.788916 4.352408 6.550214 7.129676 0.000000 5.274790 4.832482 5.791734 3.423486 5.345148 5.363642 3.906326 5.443332 6.164400 6.374775 7.188551 2.179032 7.008222 7.117078 6.496769 3.445805 5.126084 8.069712 1.095626 7.770386 2.177312 6.904084 8.046026 8.244905 5.786545 6.656800 9.035890 9.121187 6.438854 7.730884 2.505286 6.251745 6.556409 4.350074 4.751048 9.141933 0.000000 6.043781 5.434361 3.908932 5.778733 6.361008 3.428132 4.788751 7.795563 6.085891 8.761539 3.448649 7.120864 7.257878 8.533492 2.178472 5.456845 8.469987 2.177179 7.582127 1.095802 6.865285 10.130238 7.373984 9.696869 9.861760 10.626340 8.688161 9.768405 5.125934 4.351203 7.948622 5.989161 2.511243 5.109986 7.996635 2.501477 8.673428 0.000000 6.092894 5.444304 5.768721 3.916278 6.312368 4.780439 3.426712 6.928901 6.842212 7.954307 7.114091 3.451667 7.874653 8.398314 5.455347 2.178998 6.899027 7.582529 2.177216 6.864154 1.095793 8.786242 8.646686 9.577630 7.847131 8.750307 9.776594 10.200853 6.706217 7.939884 4.348717 7.026956 5.114029 2.513260 6.383312 8.673713 2.501398 7.544989 0.000000 6.420415 6.099167 7.290288 6.718663 4.704022 8.299712 7.984946 3.471307 4.928994 2.187851 7.719607 6.499150 4.167187 2.740887 9.553264 8.924883 3.906545 9.055874 7.622862 9.882617 8.755973 1.093698 5.137068 2.645697 3.421134 2.148047 5.078049 3.993989 6.003768 7.194413 5.678721 6.446969 10.384010 9.915446 4.997721 9.567863 7.763579 10.919529 9.647995 0.000000 6.300333 5.041848 4.819555 5.753346 4.083803 5.460594 5.971276 4.923316 2.697442 4.673565 4.727673 6.554618 2.180274 3.468324 5.959366 6.945596 6.342552 5.292338 7.451608 5.874422 7.627109 5.955926 1.096442 3.919028 7.308509 7.146059 2.170763 3.438855 2.416786 4.632753 6.729857 6.220373 6.702023 7.387348 6.806574 5.623307 8.220013 6.567636 8.500353 6.177913 0.000000 7.205289 6.554941 7.445104 7.245199 5.016209 8.428206 8.303993 4.244180 4.675282 2.805353 7.703516 7.254535 3.456744 2.194266 9.523662 9.261197 5.184829 8.890685 8.332613 9.723437 9.267239 2.682201 3.916081 1.093813 5.103979 4.016275 3.433762 2.150008 5.601568 7.179529 6.652783 7.157219 10.350444 10.138065 6.227193 9.304365 8.600658 10.676761 10.151623 1.972193 5.012512 0.000000 4.526460 5.106817 6.596334 5.408061 4.707684 7.431220 6.815036 3.463284 5.906677 3.951170 7.337840 4.857257 6.237961 5.416760 8.804390 7.618935 2.163572 8.726111 5.926760 9.372521 7.225100 3.430601 7.648380 6.315024 1.095644 2.187127 8.282131 7.688172 6.843288 7.018666 3.844898 4.816978 9.540002 8.695503 2.488976 9.418839 5.923829 10.459199 8.079249 4.324126 8.357425 6.112783 0.000000 6.248476 6.417689 7.845403 6.866626 5.429972 8.802600 8.277533 3.960953 6.205116 3.461840 8.436659 6.357138 5.937889 4.685199 10.164319 9.125612 3.436674 9.851134 7.424801 10.626906 8.739408 2.166852 7.165557 5.028121 2.189301 1.095548 7.374381 6.415463 7.285915 7.954598 5.324730 6.378010 10.957489 10.200268 4.339788 10.445444 7.368507 11.713090 9.584259 2.470432 8.102455 4.442590 2.524598 0.000000 8.324431 7.170925 7.206301 7.866989 5.912745 7.913525 8.270866 6.254673 4.657066 5.426679 7.089429 8.415898 3.455190 3.961905 8.464120 9.170625 7.663122 7.698811 9.301822 8.356900 9.650878 6.313038 2.170649 3.442740 8.281741 7.688228 1.095260 2.189145 4.766843 6.792916 8.370356 8.197819 9.176526 9.668414 8.384487 7.893405 9.893987 9.000728 10.468862 6.088111 2.509861 4.330273 9.377266 8.430296 0.000000 8.661081 7.738639 8.232091 8.441152 6.240937 9.108569 9.206005 5.976391 5.367928 4.714776 8.278088 8.676859 3.928092 3.456823 9.949943 10.126357 7.188094 9.197423 9.648308 9.982866 10.326268 5.044233 3.429790 2.166032 7.381686 6.425026 2.186632 1.095622 5.946005 7.807565 8.316009 8.549354 10.727620 10.829595 8.130105 9.466311 10.033655 10.782874 11.163455 4.438233 4.344102 2.467003 8.438410 6.908463 2.517581 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H18O</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="1.263633"
                                 y3="-1.170785"
                                 z3="-2.008861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.099617"
                                 y3="-0.375999"
                                 z3="-0.75074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.016847"
                                 y3="0.857753"
                                 z3="-0.864674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.799814"
                                 y3="-1.178549"
                                 z3="0.368561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.382743"
                                 y3="-0.055339"
                                 z3="-0.445294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.131982"
                                 y3="0.739906"
                                 z3="0.009493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.984088"
                                 y3="-0.505392"
                                 z3="0.790379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.469166"
                                 y3="-1.021887"
                                 z3="-0.654889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.682984"
                                 y3="1.173981"
                                 z3="0.124115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.821955"
                                 y3="-0.667124"
                                 z3="-0.271321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.904465"
                                 y3="1.945673"
                                 z3="-1.745195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.419895"
                                 y3="-2.3891"
                                 z3="0.968792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.013628"
                                 y3="1.556472"
                                 z3="0.519405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.105347"
                                 y3="0.641574"
                                 z3="0.324587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.143976"
                                 y3="1.722563"
                                 z3="0.012842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.799581"
                                 y3="-1.047307"
                                 z3="1.80384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.24523"
                                 y3="-2.320387"
                                 z3="-1.224366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.922982"
                                 y3="2.933196"
                                 z3="-1.748178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.240846"
                                 y3="-2.937024"
                                 z3="1.988262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.031792"
                                 y3="2.820884"
                                 z3="-0.87389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.420845"
                                 y3="-2.273454"
                                 z3="2.400548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.866328"
                                 y3="-1.621193"
                                 z3="-0.480021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.251161"
                                 y3="2.83983"
                                 z3="1.102995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.410712"
                                 y3="1.061173"
                                 z3="0.728666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.291516"
                                 y3="-3.229998"
                                 z3="-1.41342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.616822"
                                 y3="-2.879568"
                                 z3="-1.038494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.539173"
                                 y3="3.224236"
                                 z3="1.490566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.626397"
                                 y3="2.32362"
                                 z3="1.299029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.11957"
                                 y3="1.897611"
                                 z3="0.300105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.037685"
                                 y3="2.049647"
                                 z3="-2.409224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.505888"
                                 y3="-2.907491"
                                 z3="0.666708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.969694"
                                 y3="-0.600675"
                                 z3="-2.766653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.006138"
                                 y3="1.641716"
                                 z3="0.684338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.709883"
                                 y3="-0.532151"
                                 z3="2.130025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.234376"
                                 y3="-2.577148"
                                 z3="-1.546839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.849433"
                                 y3="3.790706"
                                 z3="-2.425955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.955648"
                                 y3="-3.882832"
                                 z3="2.462081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.809829"
                                 y3="3.592453"
                                 z3="-0.884874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.041757"
                                 y3="-2.7105"
                                 z3="3.190626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.892328"
                                 y3="-1.370396"
                                 z3="-0.196121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.402896"
                                 y3="3.520156"
                                 z3="1.243661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.268637"
                                 y3="0.395474"
                                 z3="0.597377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.086353"
                                 y3="-4.211029"
                                 z3="-1.856051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.4394"
                                 y3="-3.58789"
                                 z3="-1.18638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.714458"
                                 y3="4.208307"
                                 z3="1.938308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.637538"
                                 y3="2.619081"
                                 z3="1.600167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H18O/c28-27(24-15-7-5-13-22(24)23-14-6-8-16-25(23)27)26-17-18-9-1-2-10-19(18)20-11-3-4-12-21(20)26/h1-17,28H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,26,25,20,21,18,19,23,24,22,17,15,16,11,12,9,13,14,10,8,6,7,3,4,5,2,1/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s5;s8;s3;s4;s9;s10s13;s6;s7;s8;s11;s12;s15s18;s16s19;s10;s13;s14;s17;s22s25;s23;s24s27;s9;s11;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2582894 0.1455792 0.1159719</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= 20910 NPrTT= 108522 LenC2= 18121 LenP2D= 56854.</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= 316 RedAO= T EigKep= 1.14D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 308 308 308 308 309 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">-1113.09448333145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.20895971232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114476380870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.37051240232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161552690005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.92537452793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.445137874397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.37975880957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.454384281646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42893384228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049175032713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42929885299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365010706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42938688509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088032101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42938457870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002306392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42912296896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000261609739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42915917414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036205176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42915671552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002458617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42915965826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002942745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42915967412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42915967653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42915967704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42915967709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42915967712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1113.42915968</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.107656107030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.320357759623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.732742236589e+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=      322522 IEndB=      322522 NGot=   939524096 MDV=   939318387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318387 LenY=   939218090</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= 939523316 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= 2.09D-14 1.00D-09 XBig12= 1.10D+03 1.40D+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= 2.09D-14 1.00D-09 XBig12= 1.69D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.33D+00 9.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 9.74D-04 1.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.46D-07 2.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 3.22D-11 3.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 8.47D-15 4.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 686 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 306.57 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">350.489 13.747 360.774 7.244 4.461 208.438</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">657.116 44.614 790.284 20.511 36.215 410.520</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">PT10675.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T07:52:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.76618 -9.97922 -9.92149 -9.92074 -9.91983 -9.91936 -9.91821 -9.91640 -9.91541 -9.91502 -9.91418 -9.91388 -9.91340 -9.91282 -9.91275 -9.90910 -9.90837 -9.90811 -9.90799 -9.90744 -9.90694 -9.90637 -9.90594 -9.90477 -9.90470 -9.90430 -9.90319 -9.89568 -0.93335 -0.81105 -0.80177 -0.77190 -0.76973 -0.74363 -0.72325 -0.70541 -0.69582 -0.68557 -0.67676 -0.65698 -0.65461 -0.65143 -0.61618 -0.57925 -0.57058 -0.56370 -0.55224 -0.53484 -0.52700 -0.52245 -0.51921 -0.48166 -0.47922 -0.47001 -0.45278 -0.44623 -0.43700 -0.43015 -0.42594 -0.41493 -0.40122 -0.39897 -0.39259 -0.38480 -0.38165 -0.37941 -0.37551 -0.37519 -0.37247 -0.36956 -0.35591 -0.35232 -0.34671 -0.32876 -0.32342 -0.32149 -0.31883 -0.31807 -0.31599 -0.30793 -0.29831 -0.29525 -0.28853 -0.28239 -0.27606 -0.25829 -0.25583 -0.24001 -0.23571 -0.22635 -0.21871 -0.20380 -0.19970 -0.19183</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.07737 -0.06597 -0.06443 -0.05708 -0.03385 -0.02859 -0.00510 -0.00294 0.02556 0.05103 0.06854 0.08324 0.09162 0.09470 0.09845 0.10340 0.10808 0.11264 0.12296 0.12784 0.12993 0.13159 0.13353 0.13550 0.13895 0.14648 0.14798 0.15284 0.15583 0.16422 0.17564 0.17842 0.18666 0.19182 0.20221 0.20360 0.20707 0.21090 0.21248 0.21871 0.22305 0.22996 0.23097 0.23288 0.24124 0.24826 0.25399 0.25924 0.26396 0.26836 0.27024 0.27355 0.27638 0.28454 0.28829 0.29054 0.29270 0.29839 0.30297 0.31164 0.31804 0.32130 0.32560 0.32739 0.32974 0.33959 0.34185 0.34502 0.34863 0.35113 0.35824 0.36077 0.36108 0.36570 0.36934 0.37212 0.37319 0.37517 0.38022 0.38438 0.38589 0.38887 0.39529 0.40007 0.40034 0.40757 0.41207 0.41353 0.41555 0.41803 0.41894 0.42126 0.42598 0.43529 0.43565 0.44353 0.44850 0.45778 0.45971 0.46585 0.47090 0.48336 0.48855 0.49570 0.49813 0.51111 0.51490 0.52621 0.53016 0.53839 0.55165 0.55569 0.55779 0.57256 0.57953 0.58355 0.59386 0.60157 0.60470 0.60687 0.61032 0.61505 0.62367 0.63279 0.63995 0.64458 0.64655 0.65226 0.65933 0.66640 0.67334 0.68910 0.69713 0.70055 0.71502 0.72278 0.73677 0.79660 0.80678 0.81506 0.82038 0.82688 0.84280 0.85601 0.86069 0.89108 0.89923 0.90991 0.91669 0.93313 0.94475 0.94805 0.95508 0.97338 0.97513 0.98058 0.98200 0.98797 0.99432 1.00743 1.01181 1.02129 1.03573 1.04268 1.05248 1.07485 1.11952 1.12241 1.13992 1.14716 1.16089 1.16693 1.17954 1.19293 1.20515 1.20915 1.22664 1.25566 1.26015 1.26681 1.27437 1.30092 1.32373 1.32798 1.36160 1.38634 1.40789 1.44626 1.45596 1.47827 1.48211 1.50152 1.52723 1.75746 22.25432 22.36063 22.44924 22.46414 22.50947 22.53582 22.56914 22.57831 22.59037 22.59837 22.62756 22.64056 22.64717 22.67509 22.68315 22.69000 22.70278 22.71888 22.73709 22.73914 22.75998 22.76736 22.78689 22.79415 22.80460 22.81521 22.83831 41.54780</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 C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.430473 -0.260879 0.255581 0.306569 0.355520 0.159164 0.138843 0.151438 -0.734653 0.241164 -0.421826 -0.381864 0.489487 0.134730 -0.405535 -0.409810 -0.381120 -0.251660 -0.264995 -0.231853 -0.232025 -0.413588 -0.475365 -0.350939 -0.299466 -0.263598 -0.253119 -0.258531 0.256508 0.259510 0.271068 0.349911 0.241521 0.241700 0.337942 0.229758 0.227430 0.227818 0.227154 0.226020 0.251561 0.222942 0.230595 0.228740 0.230599 0.228023</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.080562 -0.260879 0.255581 0.306569 0.355520 0.159164 0.138843 0.151438 -0.478145 0.241164 -0.162316 -0.110796 0.489487 0.134730 -0.164013 -0.168110 -0.043177 -0.021902 -0.037566 -0.004035 -0.004871 -0.187568 -0.223803 -0.127997 -0.068871 -0.034858 -0.022520 -0.030508</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.47652356e-01 5.91101781e-01 1.11638869e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.50488908e+02 1.37470592e+01 3.60774426e+02 7.24380831e+00 4.46120194e+00 2.08437658e+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">-13.8520 -6.5069 -0.0004 -0.0001 0.0002 4.2616 30.4145 34.6565 45.7903</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">30.3935 34.5654 45.7832 86.9529 93.1379 110.5898 127.1981 151.4758 161.6181 191.2637 213.3935 219.6235 234.5121 247.8261 272.6272 288.1513 315.6719 336.6620 383.9328 403.3449 408.7540 427.7010 432.5331 440.0805 462.0514 488.9939 507.2283 512.7018 539.7172 560.2339 570.3455 584.0971 585.2010 613.3533 617.2697 622.0451 658.1392 672.1357 704.7282 727.3718 743.9650 747.3630 753.1385 761.1279 762.6198 770.7010 775.6821 803.1568 820.3190 833.7106 856.4224 875.2387 884.3018 887.3220 891.2833 897.4912 935.2565 947.6201 954.8036 962.4855 968.4752 975.5175 987.6753 989.7080 990.7859 991.5626 997.2374 1012.2246 1023.8895 1034.3426 1036.1014 1041.4998 1056.5853 1096.9791 1107.2402 1108.8377 1147.3738 1151.4075 1171.7096 1177.3658 1177.7887 1184.5122 1189.3737 1219.6368 1242.1401 1248.2498 1262.6795 1270.9814 1292.2919 1302.7314 1306.5304 1312.3803 1371.0840 1375.8674 1385.6360 1406.0242 1408.0798 1435.0699 1436.9678 1442.6519 1443.3032 1451.4891 1466.2070 1488.8578 1492.7093 1531.9301 1579.0843 1594.4639 1596.2706 1602.1629 1614.8100 1617.8790 1618.5076 1624.8671 3117.7024 3122.3518 3125.8733 3127.1607 3128.5967 3133.1555 3138.7426 3142.8703 3143.3222 3143.7712 3151.3203 3155.3413 3162.0151 3162.2132 3167.9622 3169.8901 3176.8942 3538.1179</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">5.4822 4.8210 4.8384 4.1432 4.4115 4.1926 3.6583 4.2647 4.4838 5.4587 2.1659 2.0016 4.7803 3.6682 4.9526 5.1738 4.3306 4.6557 4.7363 6.5333 5.9466 3.4850 3.3871 3.5005 5.4472 3.3131 5.2962 3.0822 5.7479 3.5988 3.3750 6.2844 4.0273 6.3935 6.9169 5.1434 4.3348 5.8578 5.5987 5.5955 2.7294 2.4989 3.8452 1.4007 1.5162 1.8879 1.6354 2.4552 1.8913 5.3807 2.6115 1.9548 1.5643 2.4268 1.9146 1.6198 1.8843 1.7397 1.4410 1.5935 2.5199 1.4548 1.3396 1.3404 1.4241 5.4028 6.0179 1.4144 2.5166 2.3797 3.2595 2.1341 2.2791 2.3188 2.1239 1.9101 1.6169 1.4404 1.1208 1.0689 1.1028 1.2980 1.9408 1.6514 1.8694 2.2482 1.6214 1.6681 1.7470 1.5992 1.9832 2.3718 3.9117 5.4567 3.5351 3.6583 4.4208 2.3268 2.2811 2.6577 2.7796 2.8738 2.5315 4.1498 3.0393 3.7530 7.5847 6.5874 7.0012 6.1854 7.0596 6.0742 7.0618 6.4706 1.0877 1.0863 1.0855 1.0857 1.0878 1.0887 1.0907 1.0912 1.0929 1.0915 1.0940 1.0957 1.1001 1.0985 1.0963 1.0979 1.0961 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0030 0.0034 0.0060 0.0185 0.0225 0.0302 0.0349 0.0577 0.0690 0.1177 0.0581 0.0569 0.1549 0.1327 0.2169 0.2531 0.2543 0.3109 0.4113 0.6262 0.5854 0.3756 0.3733 0.3994 0.6852 0.4668 0.8028 0.4774 0.9865 0.6655 0.6468 1.2632 0.8126 1.4171 1.5528 1.1726 1.1062 1.5592 1.6382 1.7442 0.8901 0.8224 1.2851 0.4781 0.5196 0.6607 0.5797 0.9331 0.7499 2.2035 1.1285 0.8823 0.7207 1.1258 0.8961 0.7687 0.9711 0.9205 0.7740 0.8698 1.3925 0.8157 0.7699 0.7735 0.8237 3.1297 3.5261 0.8538 1.5544 1.5000 2.0616 1.3639 1.4991 1.6440 1.5341 1.3837 1.2541 1.1251 0.9066 0.8730 0.9013 1.0730 1.6176 1.4473 1.6994 2.0639 1.5231 1.5876 1.7190 1.5990 1.9946 2.4068 4.3325 6.0861 3.9990 4.2610 5.1642 2.8233 2.7752 3.2590 3.4115 3.5672 3.2063 5.4198 3.9900 5.1893 11.1429 9.8672 10.5108 9.3548 10.8461 9.3677 10.8992 10.0654 6.2293 6.2398 6.2493 6.2555 6.2733 6.2970 6.3308 6.3506 6.3620 6.3557 6.4009 6.4275 6.4802 6.4720 6.4825 6.5001 6.5179 7.8617</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.0496 0.0701 0.2801 0.2682 0.9187 1.9145 10.2041 0.5748 4.2264 2.2220 50.4609 60.5018 2.9531 6.7469 0.7524 52.2254 1.3650 13.0203 3.6818 1.7369 0.5989 7.5590 4.6029 2.0911 0.6124 1.7709 0.5168 3.5262 1.3196 1.0610 0.4754 8.0955 7.8083 2.6183 6.6223 2.7030 9.0696 8.5494 0.9073 3.3936 54.6990 41.4686 18.6677 55.2087 1.7529 116.1086 39.4030 2.4823 0.8498 6.6917 43.8942 2.7411 2.8478 19.8530 4.6624 6.3395 4.2036 17.4059 0.6361 3.6558 9.7729 6.7485 0.0901 0.1863 0.0022 1.5867 3.4140 3.9937 7.2459 2.5358 7.6074 10.9338 17.0801 1.4734 3.0107 4.3964 13.1920 13.3426 3.6063 0.5021 3.1605 11.9829 6.7001 7.2336 1.5085 8.7209 6.3110 28.5277 3.7981 13.6364 5.7346 2.2530 5.7844 1.7897 3.0384 1.1029 0.8180 16.5283 31.7021 6.8528 7.6393 13.1563 11.0257 2.0948 15.3167 3.5408 0.1544 0.6491 1.6618 6.2471 5.4849 1.5276 1.8928 1.0387 7.7636 2.5959 2.4937 3.0222 3.3779 8.7652 9.0521 15.1841 17.6208 22.3064 4.1386 32.8488 34.6866 33.8086 39.1709 16.6702 25.9627 10.0036</array>
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                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H18O/c28-27(24-15-7-5-13-22(24)23-14-6-8-16-25(23)27)26-17-18-9-1-2-10-19(18)20-11-3-4-12-21(20)26/h1-17,28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,26,25,20,21,18,19,23,24,22,17,15,16,11,12,9,13,14,10,8,6,7,3,4,5,2,1/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s5;s8;s3;s4;s9;s10s13;s6;s7;s8;s11;s12;s15s18;s16s19;s10;s13;s14;s17;s22s25;s23;s24s27;s9;s11;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
