<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264488</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.76809"
                        y3="0.18705"
                        z3="0.02421"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.52148"
                        y3="-0.35373"
                        z3="0.01434"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.66368"
                        y3="0.51512"
                        z3="-0.06924"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.96583"
                        y3="1.59442"
                        z3="-0.04488"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.16992"
                        y3="2.44943"
                        z3="-0.12729"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.95363"
                        y3="-0.7030"
                        z3="0.10645"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.00805"
                        y3="-0.07253"
                        z3="-0.07822"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.46793"
                        y3="1.88952"
                        z3="-0.13831"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.15903"
                        y3="-1.47671"
                        z3="-0.00306"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.73814"
                        y3="-1.79197"
                        z3="0.08876"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49471"
                        y3="-1.06685"
                        z3="1.35737"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9803"
                        y3="-2.32301"
                        z3="0.08111"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.27693"
                        y3="2.18865"
                        z3="-0.0338"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.53208"
                        y3="-1.17559"
                        z3="-1.07785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.0277"
                        y3="3.87381"
                        z3="-0.19709"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.17003"
                        y3="0.73163"
                        z3="-0.16054"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.65519"
                        y3="-2.01442"
                        z3="-1.03522"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.45357"
                        y3="-2.04804"
                        z3="-0.01076"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.61702"
                        y3="-1.90743"
                        z3="1.39008"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.4316"
                        y3="3.54496"
                        z3="-0.10066"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.28768"
                        y3="4.4027"
                        z3="-0.18387"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.88261"
                        y3="-0.56548"
                        z3="2.62341"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.1928"
                        y3="-2.37778"
                        z3="0.20889"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.43242"
                        y3="0.15935"
                        z3="-0.16727"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.57634"
                        y3="-1.24005"
                        z3="-0.09181"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.26026"
                        y3="-2.52709"
                        z3="-2.30185"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.32584"
                        y3="2.56118"
                        z3="-0.20278"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.14693"
                        y3="-2.42988"
                        z3="0.15008"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.13664"
                        y3="-3.39987"
                        z3="0.13678"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.14346"
                        y3="1.52763"
                        z3="0.02776"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.10191"
                        y3="-0.88648"
                        z3="-2.03615"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.85079"
                        y3="4.51361"
                        z3="-0.26074"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.06602"
                        y3="1.81624"
                        z3="-0.21964"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.55911"
                        y3="-3.13023"
                        z3="0.04739"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.04592"
                        y3="-2.19756"
                        z3="2.34805"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.42094"
                        y3="3.99893"
                        z3="-0.09301"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.44827"
                        y3="5.47831"
                        z3="-0.23639"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.88879"
                        y3="0.53511"
                        z3="2.65776"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.40017"
                        y3="-0.9237"
                        z3="3.52084"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.8296"
                        y3="-0.8769"
                        z3="2.70521"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.06268"
                        y3="-3.02975"
                        z3="0.25623"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.31945"
                        y3="0.78708"
                        z3="-0.23103"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.57254"
                        y3="-1.67894"
                        z3="-0.09791"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.15455"
                        y3="-1.81437"
                        z3="-3.13082"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.77258"
                        y3="-3.46239"
                        z3="-2.61447"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.33228"
                        y3="-2.73898"
                        z3="-2.19686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C26H20"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2781999999998</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/C26H20/c1-17-11-12-18(2)24(15-17)26-22-10-6-4-8-20(22)16-25-21-9-5-3-7-19(21)13-14-23(25)26/h3-16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,21,24,20,18,15,16,13,23,19,12,10,14,8,17,11,9,5,7,4,2,6,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3;s3s5;s7;s2;s6;s9s10;s4;s6;s5;s7;s14;s9;s11;s13;s15s20;s11;s17s19;s16;s18s24;s17;s8;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;/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-12776.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=000264488.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264488</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">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 24 24 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 6 3 10 7 8 5 13 8 15 11 14 9 16 27 12 18 12 28 19 22 29 20 30 17 31 21 32 24 33 23 26 25 34 23 35 21 36 37 38 39 40 41 25 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.3984 1.4229 1.4847 1.4375 1.4564 1.4672 1.39 1.424 1.4395 1.4137 1.4397 1.4107 1.4002 1.4143 1.4155 1.0915 1.4535 1.415 1.3509 1.0927 1.4026 1.4929 1.0896 1.3667 1.0916 1.4024 1.0895 1.3665 1.0886 1.3861 1.0912 1.4032 1.4944 1.3856 1.0889 1.3957 1.089 1.4322 1.0885 1.0888 1.1011 1.0962 1.1011 1.0881 1.4088 1.0885 1.0886 1.0983 1.1002 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 4 1 1 3 2 2 7 1 1 5 4 4 8 1 1 11 3 3 9 3 3 5 7 7 12 2 2 12 6 6 19 9 9 10 4 4 20 6 6 17 5 5 21 7 7 24 14 14 23 9 9 25 11 11 23 13 13 21 15 15 20 11 11 11 38 38 39 17 17 19 16 16 25 18 18 24 17 17 17 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">4 6 6 3 10 10 7 8 8 5 13 13 8 15 15 11 14 14 9 16 16 5 27 27 12 18 18 12 28 28 19 22 22 10 29 29 20 30 30 17 31 31 21 32 32 24 33 33 23 26 26 25 34 34 23 35 35 21 36 36 20 37 37 38 39 40 39 40 40 19 41 41 25 42 42 24 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">120.6844 120.3256 118.99 119.9606 121.2465 118.7929 119.0985 119.2494 121.6521 119.0689 122.3102 118.6209 119.667 119.1672 121.1657 120.664 119.0357 120.3001 119.6797 121.6673 118.653 121.3696 120.0472 118.5832 119.6427 119.8848 120.4725 121.6479 117.3158 121.0362 118.8277 120.5379 120.6344 121.1381 117.5193 121.3426 120.8204 118.2591 120.9204 120.4649 119.4258 120.1094 120.5973 118.2623 121.1404 120.8888 119.3133 119.7979 119.2531 120.2433 120.4995 120.4085 119.3183 120.2732 120.8197 119.6929 119.4874 120.4496 121.0892 118.4612 120.3445 121.189 118.4665 111.0891 113.013 111.1063 107.3642 106.6018 107.3536 120.3344 120.0019 119.6636 120.1924 120.2885 119.5192 119.9726 120.4466 119.5808 112.2176 110.6724 112.3668 107.1297 106.9428 107.215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">4 4 6 6 2 2 6 6 2 2 4 4 1 1 10 10 1 1 3 3 2 2 8 8 2 2 7 7 1 1 13 13 1 1 5 5 4 4 15 15 4 4 8 8 1 1 14 14 1 1 11 11 3 3 16 16 3 3 9 9 7 7 18 18 7 7 12 12 2 2 28 28 6 6 22 22 6 6 6 19 19 19 4 4 30 30 6 6 31 31 5 5 32 32 7 7 33 33 14 14 26 26 14 14 14 23 23 23 9 9 34 34 11 11 35 35 13 13 36 36 16 16 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 10 10 10 10 7 7 7 7 8 8 8 8 5 5 5 5 13 13 13 13 8 8 8 8 15 15 15 15 11 11 11 11 14 14 14 14 9 9 9 9 16 16 16 16 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 22 22 22 22 22 22 20 20 20 20 17 17 17 17 21 21 21 21 24 24 24 24 23 23 23 23 26 26 26 26 26 26 25 25 25 25 23 23 23 23 21 21 21 21 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">3 10 3 10 5 13 5 13 11 14 11 14 7 8 7 8 12 28 12 28 9 16 9 16 5 27 5 27 8 15 8 15 20 30 20 30 3 27 3 27 21 32 21 32 19 22 19 22 17 31 17 31 12 18 12 18 24 33 24 33 10 29 10 29 25 34 25 34 9 29 9 29 23 35 23 35 38 39 40 38 39 40 21 36 21 36 23 26 23 26 20 37 20 37 25 42 25 42 19 41 19 41 44 45 46 44 45 46 24 43 24 43 17 41 17 41 15 37 15 37 18 43 18 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-0.137 179.8049 179.8278 -0.2303 0.126 -179.8395 -179.8393 0.1953 90.2099 -89.9559 -89.8248 90.0094 -179.999 0.0561 0.0577 -179.8873 -179.936 0.1429 0.0066 -179.9145 -0.0879 179.9187 179.8557 -0.1377 0.0351 -179.9604 -179.9084 0.0961 -0.0348 -179.9906 179.9319 -0.0238 179.9559 -0.1399 -0.0097 179.8945 -0.0452 179.9503 179.9097 -0.0948 0.0402 -179.9366 -179.9149 0.1082 179.8668 -0.1369 0.0347 -179.969 -179.7936 0.2311 0.0412 -179.9341 0.0546 -179.9701 -179.9518 0.0235 179.9739 -0.0454 -0.0196 179.9612 0.0103 179.9564 -179.9648 -0.0187 -0.0118 -179.9928 179.9633 -0.0177 -0.0416 -179.9856 179.8766 -0.0674 -0.0398 179.9715 179.9639 -0.0248 59.2558 -179.992 -59.2409 -120.748 0.0042 120.7553 0.0278 179.9746 -179.8738 0.073 -0.1114 -179.3819 179.8637 0.5933 -0.0227 -179.9885 179.9535 -0.0123 0.0036 179.9919 -179.9771 0.0113 0.1064 -179.8679 179.3749 -0.5994 -31.9504 87.6645 -152.5125 148.7884 -91.5967 28.2262 -0.0045 -179.9918 179.9763 -0.0109 -0.031 179.9434 179.9578 -0.0678 -0.0116 179.9551 -179.9598 0.0069 0.0087 179.9961 -179.9798 0.0076</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">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= 19306 NPrTT= 99396 LenC2= 16738 LenP2D= 52634.</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= 300 RedAO= T EigKep= 1.14D-04 NBF= 300</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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 4 out of a maximum of 268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00837 0.00859 0.00964 0.01473 0.01504 0.01532 0.01583 0.01626 0.01668 0.01679 0.01700 0.01706 0.01709 0.01734 0.01763 0.01846 0.01908 0.01923 0.01979 0.01990 0.02004 0.02021 0.02025 0.02033 0.02056 0.02060 0.02072 0.02079 0.02081 0.02088 0.02092 0.02094 0.02109 0.02116 0.02138 0.02177 0.02189 0.02267 0.02304 0.07157 0.07212 0.07245 0.07254 0.12135 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16036 0.16185 0.16436 0.21992 0.22007 0.22301 0.22388 0.22429 0.22653 0.23371 0.23569 0.24397 0.24509 0.24600 0.24807 0.24915 0.24996 0.24999 0.25000 0.25012 0.25066 0.26738 0.31877 0.33045 0.33556 0.33557 0.33670 0.33845 0.33915 0.34082 0.34190 0.34488 0.34629 0.34653 0.34706 0.34780 0.34868 0.34899 0.34941 0.34947 0.34957 0.34971 0.34978 0.34981 0.35013 0.35083 0.35719 0.36806 0.37799 0.38123 0.38505 0.38840 0.40115 0.40358 0.41109 0.41420 0.41505 0.41599 0.42405 0.43559 0.44013 0.44619 0.45124 0.45302 0.45592 0.46589 0.46629 0.47834 0.48586 0.49481 0.50681 0.52895</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.97832423D-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">0.00171791 0.00000106 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000061 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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</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">0.000196 0.000044 0.009958 0.001718</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.118123e-06</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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 24 24 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 6 3 10 7 8 5 13 8 15 11 14 9 16 27 12 18 12 28 19 22 29 20 30 17 31 21 32 24 33 23 26 25 34 23 35 21 36 37 38 39 40 41 25 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4243 1.4321 1.5052 1.4587 1.4522 1.4739 1.4083 1.4538 1.4406 1.4202 1.4387 1.4277 1.4169 1.4398 1.4271 1.095 1.4495 1.4272 1.3778 1.0944 1.4171 1.5186 1.0967 1.3935 1.0949 1.4174 1.0973 1.3927 1.0967 1.404 1.0942 1.4169 1.5192 1.4015 1.0967 1.4122 1.0971 1.4356 1.0957 1.0956 1.1062 1.1038 1.1062 1.0972 1.4222 1.0956 1.0954 1.1045 1.1076 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 4 1 1 3 2 2 7 1 1 5 4 4 8 1 1 11 3 3 9 3 3 5 7 7 12 2 2 12 6 6 19 9 9 10 4 4 20 6 6 17 5 5 21 7 7 24 14 14 23 9 9 25 11 11 23 13 13 21 15 15 20 11 11 11 38 38 39 17 17 19 16 16 25 18 18 24 17 17 17 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">4 6 6 3 10 10 7 8 8 5 13 13 8 15 15 11 14 14 9 16 16 5 27 27 12 18 18 12 28 28 19 22 22 10 29 29 20 30 30 17 31 31 21 32 32 24 33 33 23 26 26 25 34 34 23 35 35 21 36 36 20 37 37 38 39 40 39 40 40 19 41 41 25 42 42 24 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">120.1778 120.2242 119.5977 120.6088 120.5851 118.8055 119.3145 118.3792 122.3063 119.1613 122.4477 118.3904 119.6045 119.1517 121.2438 120.9472 119.3323 119.7185 119.3208 122.8319 117.8473 122.0682 120.4828 117.449 119.5934 119.9423 120.4642 121.5313 118.088 120.3803 118.0906 121.2542 120.6551 121.4332 118.1713 120.3952 120.9898 118.6903 120.3194 122.1344 118.4431 119.4225 120.9494 118.6087 120.4419 121.5082 120.089 118.4027 117.7274 120.9843 121.28 120.9887 118.7211 120.2902 121.6422 118.8598 119.4977 120.5083 120.0801 119.4116 120.0102 120.4093 119.5806 111.4506 111.0396 111.4605 108.069 106.5697 108.0536 120.6858 119.6073 119.7069 120.3194 119.7976 119.8831 119.394 120.483 120.1229 111.4955 111.1259 111.4552 107.1896 108.0819 107.2818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">4 4 6 6 2 2 6 6 2 2 4 4 1 1 10 10 1 1 3 3 2 2 8 8 2 2 7 7 1 1 13 13 1 1 5 5 4 4 15 15 4 4 8 8 1 1 14 14 1 1 11 11 3 3 16 16 3 3 9 9 7 7 18 18 7 7 12 12 2 2 28 28 6 6 22 22 6 6 6 19 19 19 4 4 30 30 6 6 31 31 5 5 32 32 7 7 33 33 14 14 26 26 14 14 14 23 23 23 9 9 34 34 11 11 35 35 13 13 36 36 16 16 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 10 10 10 10 7 7 7 7 8 8 8 8 5 5 5 5 13 13 13 13 8 8 8 8 15 15 15 15 11 11 11 11 14 14 14 14 9 9 9 9 16 16 16 16 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 22 22 22 22 22 22 20 20 20 20 17 17 17 17 21 21 21 21 24 24 24 24 23 23 23 23 26 26 26 26 26 26 25 25 25 25 23 23 23 23 21 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">3 10 3 10 5 13 5 13 11 14 11 14 7 8 7 8 12 28 12 28 9 16 9 16 5 27 5 27 8 15 8 15 20 30 20 30 3 27 3 27 21 32 21 32 19 22 19 22 17 31 17 31 12 18 12 18 24 33 24 33 10 29 10 29 25 34 25 34 9 29 9 29 23 35 23 35 38 39 40 38 39 40 21 36 21 36 23 26 23 26 20 37 20 37 25 42 25 42 19 41 19 41 44 45 46 44 45 46 24 43 24 43 17 41 17 41 15 37 15 37 18 43 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-0.125 179.5721 179.6844 -0.6185 0.0171 -179.7208 -179.7935 0.4686 90.2167 -90.2956 -89.9728 89.515 -179.935 0.1292 0.3626 -179.5733 -179.7829 0.4541 -0.0804 -179.8434 -0.391 179.6301 179.5422 -0.4366 -0.0251 179.8768 -179.9589 -0.057 0.0853 -179.8776 179.8339 -0.129 179.7398 -0.5487 -0.0001 179.7114 -0.0813 -179.986 179.8809 -0.0239 0.1697 -179.89 -179.7926 0.1477 179.4891 -0.4211 0.0033 -179.9068 -179.7208 0.259 -0.2266 179.7531 0.139 -179.9474 -179.8811 0.0325 179.9643 -0.0571 -0.0148 179.9638 0.1492 179.9802 -179.7639 0.067 -0.0266 -179.9653 179.8863 -0.0524 -0.1801 179.9927 179.5776 -0.2497 0.0456 -179.7376 179.9563 0.1731 59.4076 179.9507 -59.5192 -120.5002 0.0428 120.573 0.0933 -179.981 -179.6136 0.3122 0.3882 -178.577 -179.5914 1.4434 -0.0783 179.9477 179.9824 0.0084 -0.0096 179.9788 -179.9886 -0.0002 -0.3335 179.5858 178.6284 -1.4522 -32.1486 87.3683 -153.0251 148.9232 -91.5599 28.0467 0.0017 -179.9571 179.9395 -0.0193 0.1246 -179.7947 179.9065 -0.0128 -0.0549 179.9194 -179.9811 -0.0068 0.0164 179.9754 -179.972</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="C"
                                 id="a1"
                                 x3="-0.768094"
                                 y3="0.187049"
                                 z3="0.02421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.521481"
                                 y3="-0.353727"
                                 z3="0.014341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.66368"
                                 y3="0.515116"
                                 z3="-0.069237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.965832"
                                 y3="1.594417"
                                 z3="-0.044884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.169922"
                                 y3="2.449434"
                                 z3="-0.127289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.953634"
                                 y3="-0.703002"
                                 z3="0.106446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.008045"
                                 y3="-0.072526"
                                 z3="-0.078222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.467925"
                                 y3="1.889516"
                                 z3="-0.138305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.159032"
                                 y3="-1.47671"
                                 z3="-0.003059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.738137"
                                 y3="-1.791966"
                                 z3="0.08876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.49471"
                                 y3="-1.066852"
                                 z3="1.357372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.980301"
                                 y3="-2.323013"
                                 z3="0.081114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.276927"
                                 y3="2.18865"
                                 z3="-0.033804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.53208"
                                 y3="-1.175588"
                                 z3="-1.07785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.027703"
                                 y3="3.873809"
                                 z3="-0.197091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.170032"
                                 y3="0.731631"
                                 z3="-0.160535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.655188"
                                 y3="-2.014419"
                                 z3="-1.035223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.453574"
                                 y3="-2.048044"
                                 z3="-0.010758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.617017"
                                 y3="-1.907428"
                                 z3="1.390081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.431601"
                                 y3="3.544961"
                                 z3="-0.100663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.28768"
                                 y3="4.402704"
                                 z3="-0.183867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.88261"
                                 y3="-0.565477"
                                 z3="2.623406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.192797"
                                 y3="-2.377784"
                                 z3="0.20889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.43242"
                                 y3="0.159351"
                                 z3="-0.167266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.576335"
                                 y3="-1.240049"
                                 z3="-0.091807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.260256"
                                 y3="-2.527091"
                                 z3="-2.301848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.32584"
                                 y3="2.56118"
                                 z3="-0.20278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.146928"
                                 y3="-2.429884"
                                 z3="0.150082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.136642"
                                 y3="-3.399871"
                                 z3="0.136778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.143458"
                                 y3="1.527633"
                                 z3="0.027755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.101909"
                                 y3="-0.88648"
                                 z3="-2.036155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.850787"
                                 y3="4.513607"
                                 z3="-0.26074">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.066023"
                                 y3="1.81624"
                                 z3="-0.219635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.559113"
                                 y3="-3.130233"
                                 z3="0.047386">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.045919"
                                 y3="-2.197562"
                                 z3="2.348048">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.420936"
                                 y3="3.998929"
                                 z3="-0.093011">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.448265"
                                 y3="5.478311"
                                 z3="-0.236391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.888785"
                                 y3="0.535113"
                                 z3="2.657761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.400166"
                                 y3="-0.923701"
                                 z3="3.520836">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.829597"
                                 y3="-0.876897"
                                 z3="2.705214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.06268"
                                 y3="-3.029752"
                                 z3="0.256225">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.319449"
                                 y3="0.787082"
                                 z3="-0.231027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.572545"
                                 y3="-1.678937"
                                 z3="-0.097911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.154548"
                                 y3="-1.814373"
                                 z3="-3.130817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.772583"
                                 y3="-3.462388"
                                 z3="-2.614471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.332277"
                                 y3="-2.738979"
                                 z3="-2.196856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C26H20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2781999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H20/c1-17-11-12-18(2)24(15-17)26-22-10-6-4-8-20(22)16-25-21-9-5-3-7-19(21)13-14-23(25)26/h3-16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,21,24,20,18,15,16,13,23,19,12,10,14,8,17,11,9,5,7,4,2,6,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3;s3s5;s7;s2;s6;s9s10;s4;s6;s5;s7;s14;s9;s11;s13;s15s20;s11;s17s19;s16;s18s24;s17;s8;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3006880 0.1563893 0.1161237</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2718 -0.2241 -0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3523</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.6681 -135.7805 -152.8180</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2917 -0.1112 -0.4082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.0875 4.9750 -12.0625 3.2917 -0.1112 -0.4082</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.0077 39.3095 2.9870 13.3299 -13.0608 -6.6320 -25.0935 -11.7476 -6.4490 -4.8006</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7461.9709 -3659.2009 -955.8850 -36.1806 -31.4720 -178.7887 -28.1715 -29.8488 -18.0226 -1779.4454 -1579.2749 -883.2847 -12.8722 1.1239 25.0055</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="C"
                                 id="a1"
                                 x3="-0.783075"
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                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C26H20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2781999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H20/c1-17-11-12-18(2)24(15-17)26-22-10-6-4-8-20(22)16-25-21-9-5-3-7-19(21)13-14-23(25)26/h3-16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,21,24,20,18,15,16,13,23,19,12,10,14,8,17,11,9,5,7,4,2,6,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3;s3s5;s7;s2;s6;s9s10;s4;s6;s5;s7;s14;s9;s11;s13;s15s20;s11;s17s19;s16;s18s24;s17;s8;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.459946 4.859629 3.579933 0.000000 3.797619 4.295371 3.790174 2.494208 1.438656 5.033118 5.015782 2.491259 6.283857 5.747449 5.813682 6.561439 2.839620 5.775706 0.000000 5.049865 3.857235 2.547518 5.291095 4.420591 6.383500 1.427072 3.000358 2.455425 4.305625 7.170016 3.785063 6.693003 7.128122 5.312045 0.000000 3.843198 4.691883 6.065102 4.679023 6.044450 2.480510 7.102467 6.596459 6.994873 4.601560 2.878818 5.831348 4.613360 1.417400 7.061458 8.453212 0.000000 5.744356 4.320283 3.823473 6.599794 6.278926 6.611843 2.482162 5.005601 1.427181 3.761567 7.219384 2.497123 8.024471 7.196536 7.496847 2.818864 8.258978 0.000000 3.832578 4.690036 6.076025 4.677701 6.054823 2.439636 7.116751 6.611463 7.000619 4.587140 1.417126 5.823197 4.602327 2.797418 7.074315 8.476091 2.458568 8.267520 0.000000 3.786721 4.942343 5.152889 2.466640 2.850582 4.343481 6.597924 4.270783 7.592821 6.254204 4.916889 7.412125 1.393507 4.895403 2.449594 7.271099 5.869664 8.962073 5.864772 0.000000 4.295871 5.142921 4.938307 2.864060 2.463732 5.225212 6.267749 3.763288 7.452824 6.567854 5.893791 7.549407 2.456456 5.863352 1.392650 6.673118 6.995054 8.731249 7.001391 1.435643 0.000000 2.989661 3.628089 4.680717 3.629884 4.668438 2.567884 5.707461 5.086564 5.837406 3.890914 1.518573 5.009484 3.920110 3.861188 5.674942 6.911026 4.397307 7.106712 2.551235 5.055840 5.840083 0.000000 4.335618 5.205131 6.631875 5.189275 6.608678 2.830830 7.661062 7.188484 7.487993 5.022181 2.470325 6.247459 5.031062 2.426028 7.616368 9.043759 1.416944 8.737681 1.412239 6.284414 7.486937 3.858963 0.000000 6.294614 5.000389 3.833156 6.655443 5.824223 7.538486 2.470231 4.404036 2.834410 5.141105 8.273810 4.283917 8.070970 8.234596 6.692268 1.404008 9.503305 2.437933 9.526785 8.674570 8.062731 7.992292 10.079818 0.000000 6.593975 5.194119 4.341378 7.226543 6.634651 7.642892 2.867797 5.248719 2.461876 4.927519 8.301062 3.784508 8.666917 8.270233 7.679292 2.451506 9.422309 1.401526 9.439391 9.443826 9.004470 8.083814 9.948213 1.422191 0.000000 5.075297 5.828235 7.128430 5.826632 7.117978 3.870526 8.088758 7.652962 7.924597 5.664247 4.397787 6.769948 5.696557 2.556162 8.066852 9.404241 1.519179 9.109831 3.857144 6.834961 7.952158 5.916266 2.559487 10.400271 10.272599 0.000000 3.947917 3.466968 2.178751 3.461953 2.156338 5.453131 2.768070 1.094991 4.195505 4.679124 6.309981 4.955211 4.640858 6.267302 2.683643 2.679470 7.672153 5.165598 7.691717 4.878162 4.071565 6.056887 8.282854 4.028708 5.110403 8.687954 0.000000 2.704837 2.191624 3.487805 4.131945 4.931207 2.512834 3.974440 4.649985 3.460842 1.094370 2.992159 2.149705 5.118700 2.995928 6.347115 5.399928 3.787182 4.645226 3.756488 6.455675 6.988524 3.584581 4.099924 6.207082 5.897075 4.867163 5.621891 0.000000 4.648766 3.466537 3.974119 5.920566 6.222399 4.925942 3.477971 5.381637 2.192002 2.151809 5.354986 1.096705 7.165348 5.354494 7.641354 4.645491 6.124103 2.703719 6.109038 8.381553 8.594667 5.549681 6.459406 4.896006 4.101638 6.965398 6.035708 2.486192 0.000000 2.745826 4.162232 4.971667 2.188230 3.475206 2.570233 6.421879 4.666440 7.051419 5.143200 3.044703 6.471937 1.094865 3.032523 3.934473 7.450620 3.816186 8.478257 3.792285 2.163562 3.452088 3.636094 4.125418 8.792931 9.255871 4.914938 5.601796 5.009382 7.277019 0.000000 2.699341 3.412720 4.535352 3.403866 4.516962 2.166258 5.599887 4.959136 5.734421 3.694568 3.445142 4.876239 3.701738 1.097336 5.558877 6.829906 2.177453 7.031597 3.894657 4.900184 5.721335 4.731991 3.424353 7.930042 8.024059 2.760529 5.962953 3.346809 5.431421 3.370712 0.000000 4.672182 4.923308 4.117611 3.481924 2.187147 6.003406 5.112268 2.712135 6.486888 6.350414 6.791965 6.987429 3.936357 6.751060 1.096749 5.105768 8.073820 7.567306 8.092064 3.449653 2.165659 6.557264 8.655814 6.415913 7.547191 9.052914 2.439682 7.069720 8.083375 5.031208 6.467309 0.000000 5.216006 4.235539 2.790084 5.155227 4.045219 6.655533 2.190809 2.688435 3.455541 4.976644 7.474919 4.680986 6.472580 7.427382 4.679845 1.094237 8.805209 3.912741 8.832863 6.849922 6.070553 7.169415 9.421175 2.151777 3.432124 9.767695 2.001615 6.057083 5.617893 7.343259 7.089803 4.294693 0.000000 6.330106 4.932406 4.691028 7.332500 7.165751 6.999467 3.467744 5.960149 2.178015 4.078585 7.516816 2.704424 8.725582 7.501672 8.442489 3.915464 8.427269 1.096661 8.430135 9.752791 9.629182 7.463084 8.847938 3.437381 2.171959 9.215274 6.206249 4.774551 2.446532 9.074349 7.392338 8.579710 5.009396 0.000000 4.718206 5.515079 6.858077 5.500652 6.835398 3.433429 7.849131 7.388879 7.686930 5.351624 2.170858 6.503500 5.361680 3.894472 7.804461 9.191045 3.447057 8.901283 1.097077 6.539838 7.685154 2.742778 2.173418 10.205954 10.080932 4.731448 8.444787 4.521315 6.712936 4.548327 4.991721 8.810230 9.558412 9.014175 0.000000 4.676410 5.922570 6.226094 3.460089 3.946256 4.980265 7.679497 5.366478 8.639516 7.172795 5.414421 8.384084 2.161748 5.400678 3.434826 8.366815 6.176280 10.021804 6.165896 1.095748 2.192435 5.607741 6.511437 9.770312 10.531408 7.050724 5.954056 7.267172 9.318509 2.495423 5.462695 4.346687 7.934868 10.787451 6.764457 0.000000 5.391433 6.213412 5.912531 3.959538 3.459354 6.290583 7.177492 4.652790 8.421980 7.646903 6.914104 8.594674 3.440990 6.884624 2.164350 7.441805 7.968387 9.656954 7.976435 2.194148 1.095591 6.812121 8.449585 8.803402 9.832959 8.867817 4.774697 8.083406 9.651224 4.347474 6.716241 2.502893 6.731230 10.589764 8.618888 2.514578 0.000000 2.954746 3.766112 4.585823 3.137198 4.070436 2.892502 5.747526 4.682430 6.139018 4.396023 2.181354 5.523904 3.267292 4.226518 4.882399 6.820781 4.915084 7.446076 3.289327 4.221069 4.949723 1.106179 4.513167 7.998543 8.280343 6.412251 5.589357 4.293799 6.213986 3.153522 4.978620 5.763884 6.910768 7.939906 3.516576 4.764911 5.865415 0.000000 4.080299 4.682844 5.727659 4.680578 5.713673 3.481048 6.672652 6.143913 6.701762 4.782010 2.174390 5.814446 4.805665 4.634299 6.639094 7.861612 4.895134 7.895609 2.644154 5.858172 6.705224 1.103792 4.055038 8.881357 8.901774 6.388332 7.082063 4.357011 6.220968 4.399980 5.599349 7.514826 8.145020 8.164478 2.369924 6.278264 7.618901 1.788686 0.000000 2.962055 3.143198 4.089982 3.784173 4.587354 2.893409 4.916775 4.692472 4.946361 3.241376 2.181517 4.177241 4.432778 4.228029 5.724376 6.111881 4.915000 6.146819 3.289891 5.571718 6.141166 1.106229 4.514007 7.100156 7.120830 6.403899 5.610632 3.108886 4.709345 4.352168 4.981721 6.489546 6.467154 6.488692 3.518835 6.270672 7.140877 1.773505 1.788552 0.000000 5.432799 6.278004 7.713749 6.258477 7.687931 3.927953 8.706713 8.285645 8.458870 6.001578 3.456887 7.164808 6.003339 3.425529 8.658380 10.100986 2.178935 9.661480 2.175782 7.195231 8.454668 4.726568 1.097201 11.104052 10.910386 2.769451 9.379962 5.020460 7.268812 5.034407 4.338873 9.710187 10.503285 9.695154 2.496160 7.313909 9.381191 5.407742 4.725196 5.409771 0.000000 7.212101 5.976875 4.713542 7.432542 6.456403 8.515682 3.457904 5.053663 3.930053 6.212473 9.261762 5.379563 8.813267 9.218914 7.148391 2.168077 10.516239 3.430410 10.544296 9.290174 8.539452 8.926429 11.112425 1.095647 2.185355 11.400978 4.469975 7.286240 5.974269 9.604529 8.874837 6.713737 2.468996 4.343907 11.219137 10.380600 9.180949 8.855367 9.812914 8.045621 12.148489 0.000000 7.669329 6.260935 5.436774 8.321742 7.716219 8.676983 3.963173 6.321386 3.456133 5.896422 9.302921 4.668225 9.762166 9.273255 8.728773 3.442282 10.384362 2.172961 10.402215 10.533235 10.067281 9.069393 10.898376 2.187732 1.095397 11.192126 6.121465 6.813345 4.798402 10.344156 9.021306 8.545359 4.330352 2.510338 11.015221 11.622128 10.873412 9.300936 9.843844 8.076242 11.831657 2.517811 0.000000 5.105995 5.894686 7.064341 5.667941 6.867575 4.127423 8.065354 7.454369 8.038004 5.919347 4.914153 7.019999 5.484239 2.731210 7.709086 9.300210 2.181141 9.237940 4.604602 6.500410 7.557667 6.410143 3.424560 10.333300 10.310366 1.104459 8.436472 5.281310 7.322495 4.799243 2.534000 8.663346 9.580211 9.431203 5.552052 6.697768 8.419307 6.759533 7.002076 6.889725 3.751812 11.285071 11.245863 0.000000 5.494642 6.005099 7.302518 6.417410 7.636492 4.353690 8.091683 7.990621 7.751183 5.597773 4.894965 6.541732 6.490562 3.072630 8.691396 9.418547 2.178921 8.824130 4.363401 7.687299 8.718896 6.385389 3.105848 10.297917 10.034093 1.107630 9.009016 4.759471 6.584054 5.790326 3.170855 9.628763 9.886412 8.815361 5.200506 7.995455 9.672514 7.000124 6.852431 6.723490 3.231566 11.318224 10.888608 1.780379 0.000000 5.936676 6.785768 8.112202 6.607993 7.955361 4.633447 9.113862 8.587352 8.948862 6.629472 4.919312 7.757406 6.294175 3.434716 8.827620 10.440464 2.180651 10.139482 4.113049 7.360983 8.577698 6.410755 2.719464 11.454369 11.322464 1.104477 9.633498 5.775489 7.915421 5.397144 3.764537 9.849378 10.785746 10.218731 4.811069 7.430865 9.443332 6.904514 6.733815 7.015607 2.514136 12.459561 12.242153 1.787994 1.781448 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2924897 0.1526496 0.1133885</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= 291 291 291 291 291 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="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= 19306 NPrTT= 99396 LenC2= 16659 LenP2D= 52223.</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= 300 RedAO= T EigKep= 1.24D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 291 291 291 291 291 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">-1001.06387552711</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20028230676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136406779646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.42122995960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220947652841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.41329392755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007936032053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43140692521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018112997663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43216657495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000759649741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43226159791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095022954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43228284018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021242276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43254083754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257997355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43256773457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026897030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43256408880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003645769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43256824077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004151971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43256837394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43256837645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43256837678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43256837675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43256837679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1001.43256838</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.972555561221e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.522014390720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.424553514307e+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=      292242 IEndB=      292242 NGot=   402653184 MDV=   402467883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402467883 LenY=   402377442</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">-1.06949348e-01 -8.81872455e-02 -5.50232269e-04</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">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010384357 0.004000704 0.000906808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007018451 -0.011338357 -0.000154822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010526310 -0.006138408 0.000056908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011432554 -0.005118320 0.000173229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011131500 0.014223136 -0.001060747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004544393 0.001821555 -0.001499572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005596344 0.011501947 -0.000603729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000388461 0.009293394 -0.000490764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006199975 -0.013714843 0.000965224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023869205 0.009730154 0.000555850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001755987 -0.001007790 0.004208804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022744177 -0.004962225 -0.000325983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000751701 -0.020808578 0.001418877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000936758 -0.000581417 -0.000471590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016679091 -0.009991375 -0.000131054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005503136 0.007274607 -0.000271359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004534890 -0.001299157 -0.005927493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002792860 -0.006381741 0.000457681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001969415 -0.001904390 0.005196461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002963316 0.018376255 -0.000828519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016499491 0.009686146 -0.000031407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006694537 0.005409162 0.008926699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004115780 -0.003009752 -0.000201178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009917122 0.004007466 -0.000548563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011508067 -0.002598320 -0.000187774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004682299 -0.003878369 -0.010004034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552766 0.002896702 -0.000068900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611680 -0.001312902 -0.000063508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110408 -0.004773796 0.000290767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002009770 -0.000841297 -0.000095763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001541160 0.001427307 -0.003955865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004022946 0.003494960 -0.000308059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002566557 0.001347500 -0.000127481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000069296 -0.005031091 0.000280850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257179 -0.000659169 0.005073317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004910634 0.000830072 0.000144828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607457 0.004878484 -0.000279557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001065936 0.003546285 0.000791454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003783263 -0.002741308 0.002538956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003676812 0.000054188 0.000884507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004896083 -0.003288282 -0.000862383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003666486 0.003124584 -0.000288993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004243131 -0.002249688 -0.000005621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001592450 0.002685536 -0.002950342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001404041 -0.004404215 -0.002619877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004076421 -0.001575352 0.001493718</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023869205</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006252910</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">-1001.44148382430</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44153069166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046867357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44152810868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002582975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44153133856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003229876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44153141095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44153142926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44153143522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44153143565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44153143565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44153143569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1001.44153144</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.960845284773e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.472809772829e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.400636690915e+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=      292242 IEndB=      292242 NGot=   402653184 MDV=   402467883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402467883 LenY=   402377442</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="300">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="300">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="300">-9.919240 -9.918702 -9.917071 -9.916258 -9.915873 -9.915667 -9.915480 -9.911780 -9.911667 -9.910367 -9.907386 -9.906873 -9.906561 -9.906095 -9.905721 -9.905671 -9.905596 -9.904430 -9.904180 -9.902050 -9.901554 -9.900034 -9.899703 -9.898312 -9.890369 -9.884670 -0.807419 -0.787125 -0.777590 -0.753623 -0.724139 -0.721886 -0.704135 -0.689564 -0.675147 -0.668865 -0.652995 -0.646833 -0.633559 -0.589446 -0.582070 -0.567676 -0.558100 -0.546485 -0.535630 -0.526734 -0.501070 -0.493286 -0.465087 -0.462461 -0.446661 -0.435003 -0.426172 -0.422239 -0.412826 -0.405697 -0.394784 -0.385730 -0.382958 -0.380636 -0.372639 -0.369851 -0.364631 -0.361492 -0.360053 -0.357576 -0.351410 -0.349244 -0.344484 -0.335886 -0.332504 -0.324631 -0.314295 -0.304991 -0.302650 -0.298389 -0.297399 -0.294396 -0.287472 -0.274728 -0.273682 -0.254706 -0.240346 -0.224986 -0.218998 -0.205525 -0.200145 -0.177533 -0.086785 -0.065231 -0.037602 -0.036591 -0.030319 -0.021407 -0.002715 0.020989 0.063859 0.090378 0.090605 0.095586 0.096394 0.102459 0.107404 0.113104 0.115422 0.119164 0.129256 0.130281 0.134791 0.136802 0.137844 0.142219 0.151484 0.154475 0.157656 0.160084 0.164638 0.166798 0.170897 0.175003 0.177749 0.182685 0.195504 0.204403 0.209391 0.211346 0.217761 0.219546 0.226253 0.227370 0.229610 0.239682 0.244002 0.245100 0.246740 0.252296 0.256175 0.261239 0.268772 0.269521 0.273567 0.279789 0.285281 0.288493 0.294746 0.302204 0.312719 0.314630 0.320866 0.324442 0.330472 0.335998 0.337165 0.338458 0.344542 0.349557 0.355973 0.358365 0.365459 0.369391 0.370116 0.372498 0.373232 0.379872 0.381425 0.385996 0.389117 0.391191 0.391455 0.396658 0.399116 0.402667 0.408669 0.410854 0.417400 0.420147 0.424583 0.427657 0.428297 0.431374 0.434664 0.443321 0.445911 0.451281 0.462198 0.463931 0.478062 0.487403 0.498518 0.500937 0.512155 0.519931 0.531230 0.534444 0.535990 0.548498 0.552360 0.559540 0.568341 0.573089 0.587973 0.593231 0.593987 0.606289 0.611695 0.617052 0.626521 0.639905 0.641047 0.646655 0.647536 0.662751 0.671223 0.679367 0.699139 0.703967 0.718834 0.730144 0.741624 0.756733 0.777050 0.786164 0.820153 0.832796 0.843625 0.867584 0.887079 0.898896 0.911509 0.918298 0.940529 0.945506 0.955309 0.962072 0.968365 0.980819 0.984826 0.996151 1.000241 1.008426 1.013820 1.024115 1.034181 1.038465 1.058316 1.081376 1.084261 1.097942 1.113360 1.120204 1.131678 1.148937 1.160075 1.166508 1.187013 1.198798 1.217331 1.235188 1.238775 1.251223 1.256440 1.276728 1.282773 1.301602 1.306935 1.329399 1.339718 1.343942 1.387381 1.426665 1.474372 1.494234 1.503208 1.519274 22.265960 22.425177 22.451030 22.489146 22.536750 22.564659 22.575830 22.580687 22.603796 22.612051 22.639043 22.650167 22.656798 22.678869 22.683092 22.695973 22.709088 22.715219 22.724667 22.756883 22.772886 22.782674 22.794321 22.809253 22.817885 22.850962</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="300">15.952956 15.953037 15.952850 15.952700 15.952500 15.953179 15.952372 15.956068 15.955015 15.953084 15.955170 15.955492 15.955232 15.954152 15.954295 15.954334 15.955504 15.953523 15.951993 15.953689 15.953078 15.954381 15.955134 15.953398 15.956086 15.955360 1.464640 1.478650 1.482067 1.507847 1.543325 1.532362 1.530584 1.607426 1.625510 1.643419 1.668194 1.396570 1.650177 1.528444 1.512573 1.508849 1.428799 1.473043 1.499339 1.379012 1.420027 1.514955 1.163110 1.131995 1.481440 1.164232 1.200436 1.182246 1.343398 1.380876 1.367947 1.320781 1.266179 1.275871 1.286549 1.012945 1.324977 0.968220 0.979919 1.410184 1.224835 1.187448 1.355901 0.956868 1.374945 1.187216 1.412729 1.358115 1.123239 1.432214 1.187167 1.331837 1.478290 1.512613 1.095231 1.149747 1.129800 1.161962 1.197565 1.223216 1.221480 1.278149 1.389787 1.393374 1.433942 1.420813 1.428058 1.456379 1.505096 1.514489 1.676647 1.266872 1.405108 1.076789 1.267925 1.158172 1.067724 1.228225 1.681589 1.192013 1.124072 1.165022 1.157904 1.208028 1.091854 1.162512 1.436793 1.173969 1.314506 1.249787 1.329405 1.022681 1.022099 1.168554 1.132316 0.974027 1.427544 1.507387 1.224828 1.290933 0.984025 1.300979 1.242915 1.277032 1.236024 1.355591 1.313775 1.119890 1.267485 1.378586 1.543386 1.540017 1.312053 1.331240 1.383943 1.276717 1.449919 1.449314 1.635593 1.378354 1.356842 1.416377 1.605024 1.943062 1.707837 1.626405 1.471456 1.610889 1.534889 1.621997 1.778292 1.807870 1.759598 2.192996 1.566500 1.916261 1.729997 1.746740 2.089188 1.893996 2.162974 1.576090 1.729946 1.748965 1.978462 1.774419 1.895661 2.254976 1.879731 1.648047 1.937627 2.291674 1.803106 2.168421 2.086227 2.003001 2.045153 1.796672 1.814101 1.701463 2.281268 1.962887 1.989547 1.797247 1.882705 2.227094 2.307367 1.882522 1.751992 1.944589 1.920254 2.249578 2.117601 2.259497 2.232540 2.464546 2.020031 2.164723 2.080050 2.286917 2.583940 2.132150 3.294895 2.847761 1.813527 2.499677 2.750118 2.512654 2.534044 3.004400 2.900234 2.300687 2.158617 2.237288 2.212449 2.231407 2.251901 2.400372 2.446552 2.516321 3.018642 2.529731 2.565463 2.682352 2.998373 2.757262 2.957647 2.965660 2.972998 2.762924 2.895006 2.879358 2.915792 2.938605 2.873068 2.798450 2.842268 2.910512 2.929992 2.641108 2.629998 2.751753 2.705471 2.754646 2.817569 2.688421 2.886559 2.587353 2.621802 2.984217 2.750511 3.046846 2.888860 2.738508 2.847792 3.049453 2.990223 2.821113 2.887721 2.983851 2.789491 2.736707 3.234677 2.881947 2.980026 2.881925 2.903239 2.935305 57.410780 57.408627 57.407378 57.408664 57.407442 57.410779 57.399837 57.401074 57.410662 57.410306 57.393872 57.410815 57.394729 57.411266 57.400723 57.404941 57.395638 57.396615 57.409660 57.400832 57.390858 57.393058 57.384222 57.385145 57.394377 57.393379</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.960845284773D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3537S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-26T19:48:49.000+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">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.039574 0.254027 0.339606 0.167050 0.502036 0.140817 0.100606 -0.827275 0.429139 -0.426193 0.328291 -0.516138 -0.368688 -0.553709 -0.485546 -0.339579 0.469798 -0.451936 -0.433856 -0.270797 -0.250781 -0.871323 -0.419590 -0.275693 -0.251385 -0.832322 0.231911 0.265802 0.237017 0.266822 0.266099 0.252059 0.221857 0.245471 0.238995 0.232473 0.232197 0.248619 0.228524 0.248916 0.234930 0.231733 0.231916 0.228690 0.235393 0.224443</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.08679 -0.06523 -0.03760 -0.03659 -0.03032 -0.02141 -0.00271 0.02099 0.06386 0.09038 0.09060 0.09559 0.09639 0.10246 0.10740 0.11310 0.11542 0.11916 0.12926 0.13028 0.13479 0.13680 0.13784 0.14222 0.15148 0.15448 0.15766 0.16008 0.16464 0.16680 0.17090 0.17500 0.17775 0.18268 0.19550 0.20440 0.20939 0.21135 0.21776 0.21955 0.22625 0.22737 0.22961 0.23968 0.24400 0.24510 0.24674 0.25230 0.25617 0.26124 0.26877 0.26952 0.27357 0.27979 0.28528 0.28849 0.29475 0.30220 0.31272 0.31463 0.32087 0.32444 0.33047 0.33600 0.33716 0.33846 0.34454 0.34956 0.35597 0.35836 0.36546 0.36939 0.37012 0.37250 0.37323 0.37987 0.38142 0.38600 0.38912 0.39119 0.39146 0.39666 0.39912 0.40267 0.40867 0.41085 0.41740 0.42015 0.42458 0.42766 0.42830 0.43137 0.43466 0.44332 0.44591 0.45128 0.46220 0.46393 0.47806 0.48740 0.49852 0.50094 0.51216 0.51993 0.53123 0.53444 0.53599 0.54850 0.55236 0.55954 0.56834 0.57309 0.58797 0.59323 0.59399 0.60629 0.61169 0.61705 0.62652 0.63990 0.64105 0.64666 0.64754 0.66275 0.67122 0.67937 0.69914 0.70397 0.71883 0.73014 0.74162 0.75673 0.77705 0.78616 0.82015 0.83280 0.84362 0.86758 0.88708 0.89890 0.91151 0.91830 0.94053 0.94551 0.95531 0.96207 0.96836 0.98082 0.98483 0.99615 1.00024 1.00843 1.01382 1.02412 1.03418 1.03846 1.05832 1.08138 1.08426 1.09794 1.11336 1.12020 1.13168 1.14894 1.16008 1.16651 1.18701 1.19880 1.21733 1.23519 1.23878 1.25122 1.25644 1.27673 1.28277 1.30160 1.30694 1.32940 1.33972 1.34394 1.38738 1.42666 1.47437 1.49423 1.50321 1.51927 22.26596 22.42518 22.45103 22.48915 22.53675 22.56466 22.57583 22.58069 22.60380 22.61205 22.63904 22.65017 22.65680 22.67887 22.68309 22.69597 22.70909 22.71522 22.72467 22.75688 22.77289 22.78267 22.79432 22.80925 22.81788 22.85096</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="300">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="300">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="300">-9.91924 -9.91870 -9.91707 -9.91626 -9.91587 -9.91567 -9.91548 -9.91178 -9.91167 -9.91037 -9.90739 -9.90687 -9.90656 -9.90610 -9.90572 -9.90567 -9.90560 -9.90443 -9.90418 -9.90205 -9.90155 -9.90003 -9.89970 -9.89831 -9.89037 -9.88467 -0.80742 -0.78713 -0.77759 -0.75362 -0.72414 -0.72189 -0.70413 -0.68956 -0.67515 -0.66887 -0.65299 -0.64683 -0.63356 -0.58945 -0.58207 -0.56768 -0.55810 -0.54648 -0.53563 -0.52673 -0.50107 -0.49329 -0.46509 -0.46246 -0.44666 -0.43500 -0.42617 -0.42224 -0.41283 -0.40570 -0.39478 -0.38573 -0.38296 -0.38064 -0.37264 -0.36985 -0.36463 -0.36149 -0.36005 -0.35758 -0.35141 -0.34924 -0.34448 -0.33589 -0.33250 -0.32463 -0.31430 -0.30499 -0.30265 -0.29839 -0.29740 -0.29440 -0.28747 -0.27473 -0.27368 -0.25471 -0.24035 -0.22499 -0.21900 -0.20552 -0.20015 -0.17753 -0.08679 -0.06523 -0.03760 -0.03659 -0.03032 -0.02141 -0.00271 0.02099 0.06386 0.09038 0.09060 0.09559 0.09639 0.10246 0.10740 0.11310 0.11542 0.11916 0.12926 0.13028 0.13479 0.13680 0.13784 0.14222 0.15148 0.15448 0.15766 0.16008 0.16464 0.16680 0.17090 0.17500 0.17775 0.18268 0.19550 0.20440 0.20939 0.21135 0.21776 0.21955 0.22625 0.22737 0.22961 0.23968 0.24400 0.24510 0.24674 0.25230 0.25617 0.26124 0.26877 0.26952 0.27357 0.27979 0.28528 0.28849 0.29475 0.30220 0.31272 0.31463 0.32087 0.32444 0.33047 0.33600 0.33716 0.33846 0.34454 0.34956 0.35597 0.35836 0.36546 0.36939 0.37012 0.37250 0.37323 0.37987 0.38142 0.38600 0.38912 0.39119 0.39146 0.39666 0.39912 0.40267 0.40867 0.41085 0.41740 0.42015 0.42458 0.42766 0.42830 0.43137 0.43466 0.44332 0.44591 0.45128 0.46220 0.46393 0.47806 0.48740 0.49852 0.50094 0.51216 0.51993 0.53123 0.53444 0.53599 0.54850 0.55236 0.55954 0.56834 0.57309 0.58797 0.59323 0.59399 0.60629 0.61169 0.61705 0.62652 0.63990 0.64105 0.64666 0.64754 0.66275 0.67122 0.67937 0.69914 0.70397 0.71883 0.73014 0.74162 0.75673 0.77705 0.78616 0.82015 0.83280 0.84362 0.86758 0.88708 0.89890 0.91151 0.91830 0.94053 0.94551 0.95531 0.96207 0.96836 0.98082 0.98483 0.99615 1.00024 1.00843 1.01382 1.02412 1.03418 1.03846 1.05832 1.08138 1.08426 1.09794 1.11336 1.12020 1.13168 1.14894 1.16008 1.16651 1.18701 1.19880 1.21733 1.23519 1.23878 1.25122 1.25644 1.27673 1.28277 1.30160 1.30694 1.32940 1.33972 1.34394 1.38738 1.42666 1.47437 1.49423 1.50321 1.51927 22.26596 22.42518 22.45103 22.48915 22.53675 22.56466 22.57583 22.58069 22.60380 22.61205 22.63904 22.65017 22.65680 22.67887 22.68309 22.69597 22.70909 22.71522 22.72467 22.75688 22.77289 22.78267 22.79432 22.80925 22.81788 22.85096</array>
                        <matrix cols="300"
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                        z3="-2.23916105"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2781999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H20/c1-17-11-12-18(2)24(15-17)26-22-10-6-4-8-20(22)16-25-21-9-5-3-7-19(21)13-14-23(25)26/h3-16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,21,24,20,18,15,16,13,23,19,12,10,14,8,17,11,9,5,7,4,2,6,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3;s3s5;s7;s2;s6;s9s10;s4;s6;s5;s7;s14;s9;s11;s13;s15s20;s11;s17s19;s16;s18s24;s17;s8;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264488</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H20)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.78308"
                        y3="0.20393"
                        z3="0.03125"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.53432"
                        y3="-0.33741"
                        z3="0.0182"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.69661"
                        y3="0.53913"
                        z3="-0.07394"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.98009"
                        y3="1.62048"
                        z3="-0.04362"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.17922"
                        y3="2.4932"
                        z3="-0.13308"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.97659"
                        y3="-0.70903"
                        z3="0.11945"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.04687"
                        y3="-0.05174"
                        z3="-0.08662"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.48261"
                        y3="1.92921"
                        z3="-0.14655"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.19165"
                        y3="-1.48157"
                        z3="0.00073"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.74463"
                        y3="-1.77184"
                        z3="0.10301"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.52212"
                        y3="-1.08415"
                        z3="1.38434"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.01038"
                        y3="-2.31615"
                        z3="0.0965"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.28963"
                        y3="2.22058"
                        z3="-0.02829"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.57059"
                        y3="-1.19205"
                        z3="-1.07276"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.01883"
                        y3="3.91631"
                        z3="-0.2056"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.23437"
                        y3="0.73393"
                        z3="-0.18208"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6991"
                        y3="-2.04954"
                        z3="-1.05908"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.49286"
                        y3="-2.06773"
                        z3="-0.00927"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.65323"
                        y3="-1.93778"
                        z3="1.39652"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.44597"
                        y3="3.60357"
                        z3="-0.09733"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.29956"
                        y3="4.46302"
                        z3="-0.18761"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.91463"
                        y3="-0.58519"
                        z3="2.6836"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.23545"
                        y3="-2.41329"
                        z3="0.20098"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.50731"
                        y3="0.14165"
                        z3="-0.19101"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.64231"
                        y3="-1.27143"
                        z3="-0.10385"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.29566"
                        y3="-2.57782"
                        z3="-2.35251"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.33035"
                        y3="2.61892"
                        z3="-0.21464"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.13566"
                        y3="-2.41866"
                        z3="0.16907"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.14767"
                        y3="-3.40228"
                        z3="0.16156"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.1663"
                        y3="1.56768"
                        z3="0.03413"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.13679"
                        y3="-0.88724"
                        z3="-2.03352"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.86189"
                        y3="4.56625"
                        z3="-0.27468"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.16695"
                        y3="1.82392"
                        z3="-0.25088"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.57985"
                        y3="-3.15889"
                        z3="0.05768"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.08536"
                        y3="-2.23048"
                        z3="2.36149"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.44913"
                        y3="4.0442"
                        z3="-0.08423"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.44012"
                        y3="5.54818"
                        z3="-0.24244"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.92622"
                        y3="0.51961"
                        z3="2.73755"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.46723"
                        y3="-0.97635"
                        z3="3.55536"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.85706"
                        y3="-0.89471"
                        z3="2.78102"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.11304"
                        y3="-3.07021"
                        z3="0.24736"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.4005"
                        y3="0.77179"
                        z3="-0.26572"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.6370"
                        y3="-1.73015"
                        z3="-0.11151"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.18238"
                        y3="-1.85146"
                        z3="-3.17676"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.79542"
                        y3="-3.51371"
                        z3="-2.66987"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.37104"
                        y3="-2.80273"
                        z3="-2.23916"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C26H20"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2781999999998</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/C26H20/c1-17-11-12-18(2)24(15-17)26-22-10-6-4-8-20(22)16-25-21-9-5-3-7-19(21)13-14-23(25)26/h3-16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,21,24,20,18,15,16,13,23,19,12,10,14,8,17,11,9,5,7,4,2,6,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3;s3s5;s7;s2;s6;s9s10;s4;s6;s5;s7;s14;s9;s11;s13;s15s20;s11;s17s19;s16;s18s24;s17;s8;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;/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-2590.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=000264488-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264488</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">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000270 0.000071 0.136577 0.025531</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">-8.314332e-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">2074.6470332102</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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="C"
                                 id="a1"
                                 x3="-0.783075"
                                 y3="0.203933"
                                 z3="0.031247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.534317"
                                 y3="-0.337412"
                                 z3="0.018204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.696611"
                                 y3="0.539132"
                                 z3="-0.073937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.980088"
                                 y3="1.620482"
                                 z3="-0.043622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.179223"
                                 y3="2.493199"
                                 z3="-0.133077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.976592"
                                 y3="-0.709034"
                                 z3="0.119449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.046869"
                                 y3="-0.051735"
                                 z3="-0.086623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.482606"
                                 y3="1.92921"
                                 z3="-0.146554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.191649"
                                 y3="-1.481568"
                                 z3="0.000729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.744633"
                                 y3="-1.77184"
                                 z3="0.103013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.522115"
                                 y3="-1.084147"
                                 z3="1.384342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.010378"
                                 y3="-2.316147"
                                 z3="0.096502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.289627"
                                 y3="2.22058"
                                 z3="-0.028286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.570587"
                                 y3="-1.192052"
                                 z3="-1.072758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.018833"
                                 y3="3.91631"
                                 z3="-0.2056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.234368"
                                 y3="0.733929"
                                 z3="-0.182078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.699102"
                                 y3="-2.049541"
                                 z3="-1.059079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.492862"
                                 y3="-2.067733"
                                 z3="-0.009269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.653226"
                                 y3="-1.937778"
                                 z3="1.396519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.445967"
                                 y3="3.603567"
                                 z3="-0.097325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.299558"
                                 y3="4.463024"
                                 z3="-0.187609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.914625"
                                 y3="-0.585188"
                                 z3="2.683596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.235451"
                                 y3="-2.413294"
                                 z3="0.200978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.507305"
                                 y3="0.141654"
                                 z3="-0.191014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.64231"
                                 y3="-1.271429"
                                 z3="-0.10385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.295657"
                                 y3="-2.577815"
                                 z3="-2.352507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.330348"
                                 y3="2.618924"
                                 z3="-0.214635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.135655"
                                 y3="-2.41866"
                                 z3="0.169065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.147674"
                                 y3="-3.402278"
                                 z3="0.161555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.166298"
                                 y3="1.567679"
                                 z3="0.034132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.136786"
                                 y3="-0.887242"
                                 z3="-2.033516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.861887"
                                 y3="4.566247"
                                 z3="-0.274682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.166952"
                                 y3="1.823919"
                                 z3="-0.250877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.579852"
                                 y3="-3.158887"
                                 z3="0.057675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.085359"
                                 y3="-2.230481"
                                 z3="2.361487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.449131"
                                 y3="4.044195"
                                 z3="-0.084231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.440123"
                                 y3="5.548176"
                                 z3="-0.242441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.926224"
                                 y3="0.519613"
                                 z3="2.737551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.467232"
                                 y3="-0.976345"
                                 z3="3.555364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.85706"
                                 y3="-0.894713"
                                 z3="2.781024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.113042"
                                 y3="-3.070207"
                                 z3="0.247358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.4005"
                                 y3="0.771785"
                                 z3="-0.265716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.637003"
                                 y3="-1.730146"
                                 z3="-0.111508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.182375"
                                 y3="-1.851455"
                                 z3="-3.176763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.795422"
                                 y3="-3.513705"
                                 z3="-2.669868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.371035"
                                 y3="-2.802725"
                                 z3="-2.239161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C26H20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2781999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H20/c1-17-11-12-18(2)24(15-17)26-22-10-6-4-8-20(22)16-25-21-9-5-3-7-19(21)13-14-23(25)26/h3-16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,21,24,20,18,15,16,13,23,19,12,10,14,8,17,11,9,5,7,4,2,6,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3;s3s5;s7;s2;s6;s9s10;s4;s6;s5;s7;s14;s9;s11;s13;s15s20;s11;s17s19;s16;s18s24;s17;s8;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 1.424341 0.000000 2.504449 1.458680 0.000000 1.432142 2.476004 2.887032 0.000000 2.488726 2.856805 2.474741 1.453836 0.000000 1.505248 2.540279 3.884294 2.538948 3.868540 0.000000 3.840277 2.530912 1.473934 4.360567 3.834350 5.070470 0.000000 2.853332 2.462513 1.408328 2.484103 1.420237 4.358571 2.524808 0.000000 4.317439 2.893236 2.514745 5.198853 4.989127 5.227009 1.439797 3.817843 0.000000 2.498544 1.452243 2.505627 3.808413 4.308826 2.921454 2.880107 3.782150 2.466294 0.000000 2.552308 3.430120 4.749659 3.425193 4.732567 1.427676 5.851769 5.240396 5.892319 3.575803 0.000000 3.762770 2.469874 2.877519 4.945662 5.151276 4.298752 2.497080 4.284936 1.449516 1.377833 4.870303 0.000000 2.517957 3.810531 4.326597 1.440571 2.486066 2.949992 5.800432 3.785317 6.614464 5.016312 3.601498 6.252000 0.000000 2.522459 3.400152 4.712072 3.391040 4.693137 1.416861 5.816236 5.198894 5.868523 3.565007 2.459946 4.859629 3.579933 0.000000 3.797618 4.295371 3.790173 2.494208 1.438656 5.033119 5.015782 2.491259 6.283857 5.747449 5.813683 6.561439 2.839621 5.775705 0.000000 5.049865 3.857235 2.547519 5.291096 4.420592 6.383501 1.427072 3.000359 2.455424 4.305625 7.170016 3.785063 6.693003 7.128122 5.312045 0.000000 3.843198 4.691882 6.065101 4.679023 6.044450 2.480510 7.102466 6.596458 6.994872 4.601560 2.878817 5.831347 4.613360 1.417399 7.061458 8.453211 0.000000 5.744355 4.320283 3.823473 6.599795 6.278926 6.611843 2.482162 5.005601 1.427181 3.761566 7.219383 2.497123 8.024472 7.196537 7.496847 2.818864 8.258977 0.000000 3.832579 4.690036 6.076025 4.677701 6.054823 2.439635 7.116751 6.611463 7.000619 4.587140 1.417126 5.823197 4.602327 2.797417 7.074316 8.476091 2.458568 8.267519 0.000000 3.786720 4.942343 5.152889 2.466640 2.850582 4.343481 6.597924 4.270782 7.592821 6.254204 4.916889 7.412125 1.393507 4.895402 2.449594 7.271099 5.869663 8.962073 5.864772 0.000000 4.295871 5.142922 4.938307 2.864060 2.463732 5.225212 6.267749 3.763288 7.452824 6.567854 5.893792 7.549408 2.456456 5.863351 1.392651 6.673119 6.995054 8.731250 7.001391 1.435643 0.000000 2.989661 3.628088 4.680717 3.629884 4.668438 2.567884 5.707461 5.086563 5.837406 3.890913 1.518573 5.009483 3.920110 3.861187 5.674942 6.911025 4.397306 7.106712 2.551235 5.055840 5.840083 0.000000 4.335618 5.205130 6.631874 5.189274 6.608677 2.830829 7.661061 7.188484 7.487992 5.022181 2.470324 6.247458 5.031062 2.426027 7.616368 9.043759 1.416944 8.737681 1.412239 6.284414 7.486936 3.858963 0.000000 6.294614 5.000389 3.833156 6.655443 5.824223 7.538486 2.470231 4.404036 2.834410 5.141105 8.273809 4.283918 8.070970 8.234597 6.692267 1.404008 9.503305 2.437933 9.526785 8.674569 8.062731 7.992292 10.079817 0.000000 6.593976 5.194120 4.341378 7.226544 6.634651 7.642893 2.867798 5.248719 2.461876 4.927519 8.301062 3.784509 8.666918 8.270233 7.679292 2.451506 9.422309 1.401526 9.439392 9.443826 9.004471 8.083814 9.948213 1.422191 0.000000 5.075297 5.828235 7.128430 5.826632 7.117977 3.870526 8.088758 7.652962 7.924596 5.664247 4.397788 6.769948 5.696556 2.556162 8.066851 9.404240 1.519180 9.109831 3.857144 6.834960 7.952157 5.916266 2.559488 10.400271 10.272599 0.000000 3.947916 3.466968 2.178750 3.461953 2.156339 5.453132 2.768070 1.094992 4.195504 4.679124 6.309981 4.955211 4.640859 6.267302 2.683644 2.679470 7.672152 5.165597 7.691717 4.878162 4.071566 6.056886 8.282854 4.028707 5.110402 8.687953 0.000000 2.704837 2.191624 3.487805 4.131945 4.931206 2.512833 3.974439 4.649985 3.460842 1.094370 2.992159 2.149705 5.118700 2.995928 6.347115 5.399928 3.787181 4.645226 3.756487 6.455674 6.988524 3.584581 4.099924 6.207082 5.897076 4.867163 5.621890 0.000000 4.648766 3.466536 3.974120 5.920567 6.222400 4.925942 3.477971 5.381636 2.192003 2.151808 5.354985 1.096705 7.165348 5.354495 7.641354 4.645491 6.124103 2.703719 6.109037 8.381552 8.594667 5.549681 6.459406 4.896006 4.101638 6.965397 6.035707 2.486192 0.000000 2.745827 4.162232 4.971667 2.188229 3.475206 2.570234 6.421879 4.666440 7.051419 5.143201 3.044704 6.471937 1.094864 3.032522 3.934473 7.450620 3.816185 8.478257 3.792285 2.163561 3.452088 3.636094 4.125418 8.792931 9.255871 4.914938 5.601796 5.009381 7.277019 0.000000 2.699341 3.412720 4.535353 3.403867 4.516962 2.166259 5.599888 4.959136 5.734422 3.694570 3.445142 4.876240 3.701738 1.097337 5.558877 6.829906 2.177452 7.031598 3.894657 4.900183 5.721335 4.731991 3.424353 7.930042 8.024060 2.760528 5.962953 3.346809 5.431422 3.370712 0.000000 4.672181 4.923307 4.117611 3.481924 2.187147 6.003407 5.112267 2.712134 6.486887 6.350413 6.791965 6.987428 3.936357 6.751060 1.096749 5.105768 8.073819 7.567306 8.092064 3.449653 2.165660 6.557264 8.655813 6.415912 7.547191 9.052913 2.439682 7.069719 8.083374 5.031208 6.467308 0.000000 5.216006 4.235539 2.790084 5.155227 4.045219 6.655533 2.190809 2.688435 3.455541 4.976644 7.474918 4.680986 6.472581 7.427382 4.679845 1.094238 8.805208 3.912742 8.832863 6.849921 6.070553 7.169415 9.421174 2.151777 3.432124 9.767695 2.001615 6.057083 5.617893 7.343258 7.089803 4.294693 0.000000 6.330106 4.932406 4.691028 7.332500 7.165752 6.999468 3.467745 5.960149 2.178015 4.078586 7.516816 2.704425 8.725583 7.501673 8.442490 3.915464 8.427269 1.096661 8.430135 9.752791 9.629182 7.463084 8.847938 3.437381 2.171959 9.215274 6.206249 4.774552 2.446532 9.074350 7.392339 8.579710 5.009396 0.000000 4.718206 5.515079 6.858077 5.500652 6.835398 3.433429 7.849131 7.388879 7.686930 5.351624 2.170858 6.503499 5.361680 3.894471 7.804461 9.191045 3.447058 8.901283 1.097077 6.539838 7.685154 2.742778 2.173418 10.205954 10.080933 4.731449 8.444787 4.521315 6.712936 4.548326 4.991721 8.810229 9.558412 9.014176 0.000000 4.676409 5.922570 6.226093 3.460088 3.946255 4.980265 7.679496 5.366477 8.639516 7.172794 5.414421 8.384083 2.161747 5.400677 3.434826 8.366815 6.176280 10.021803 6.165896 1.095747 2.192434 5.607741 6.511437 9.770311 10.531407 7.050723 5.954056 7.267171 9.318508 2.495423 5.462695 4.346687 7.934867 10.787451 6.764457 0.000000 5.391433 6.213413 5.912530 3.959538 3.459353 6.290583 7.177491 4.652790 8.421980 7.646903 6.914104 8.594674 3.440990 6.884624 2.164350 7.441805 7.968387 9.656953 7.976435 2.194148 1.095591 6.812121 8.449585 8.803402 9.832959 8.867817 4.774698 8.083406 9.651224 4.347474 6.716241 2.502893 6.731230 10.589765 8.618887 2.514578 0.000000 2.954746 3.766112 4.585824 3.137198 4.070437 2.892502 5.747526 4.682430 6.139018 4.396024 2.181354 5.523904 3.267293 4.226518 4.882400 6.820781 4.915084 7.446076 3.289327 4.221069 4.949723 1.106179 4.513167 7.998544 8.280344 6.412251 5.589357 4.293799 6.213987 3.153522 4.978620 5.763884 6.910768 7.939907 3.516576 4.764911 5.865415 0.000000 4.080299 4.682845 5.727660 4.680578 5.713673 3.481048 6.672652 6.143913 6.701762 4.782010 2.174390 5.814446 4.805665 4.634299 6.639095 7.861613 4.895134 7.895609 2.644153 5.858172 6.705225 1.103792 4.055037 8.881357 8.901775 6.388332 7.082064 4.357011 6.220968 4.399980 5.599349 7.514826 8.145020 8.164479 2.369923 6.278264 7.618901 1.788686 0.000000 2.962055 3.143197 4.089982 3.784173 4.587354 2.893408 4.916775 4.692472 4.946361 3.241376 2.181516 4.177240 4.432778 4.228028 5.724377 6.111881 4.915000 6.146818 3.289891 5.571718 6.141167 1.106229 4.514006 7.100156 7.120830 6.403899 5.610632 3.108886 4.709345 4.352168 4.981722 6.489546 6.467154 6.488692 3.518835 6.270672 7.140877 1.773505 1.788553 0.000000 5.432800 6.278005 7.713750 6.258478 7.687931 3.927953 8.706714 8.285645 8.458871 6.001579 3.456887 7.164808 6.003339 3.425529 8.658381 10.100987 2.178936 9.661480 2.175782 7.195231 8.454669 4.726568 1.097202 11.104053 10.910387 2.769452 9.379963 5.020461 7.268812 5.034408 4.338873 9.710187 10.503285 9.695155 2.496160 7.313909 9.381192 5.407742 4.725195 5.409771 0.000000 7.212100 5.976875 4.713542 7.432543 6.456404 8.515682 3.457904 5.053663 3.930053 6.212473 9.261762 5.379563 8.813268 9.218914 7.148391 2.168077 10.516238 3.430410 10.544295 9.290173 8.539452 8.926428 11.112425 1.095647 2.185355 11.400978 4.469974 7.286240 5.974269 9.604529 8.874837 6.713736 2.468996 4.343906 11.219137 10.380599 9.180949 8.855368 9.812914 8.045621 12.148489 0.000000 7.669328 6.260935 5.436774 8.321742 7.716219 8.676983 3.963174 6.321386 3.456133 5.896421 9.302920 4.668225 9.762166 9.273255 8.728773 3.442281 10.384362 2.172961 10.402215 10.533235 10.067281 9.069392 10.898376 2.187733 1.095397 11.192126 6.121464 6.813345 4.798402 10.344156 9.021307 8.545359 4.330353 2.510337 11.015221 11.622128 10.873412 9.300936 9.843844 8.076241 11.831657 2.517811 0.000000 5.105995 5.894686 7.064341 5.667942 6.867575 4.127423 8.065353 7.454368 8.038004 5.919348 4.914153 7.019999 5.484238 2.731210 7.709086 9.300210 2.181141 9.237940 4.604602 6.500409 7.557666 6.410143 3.424560 10.333300 10.310367 1.104459 8.436472 5.281309 7.322495 4.799243 2.534000 8.663345 9.580211 9.431203 5.552052 6.697768 8.419307 6.759533 7.002076 6.889724 3.751813 11.285071 11.245863 0.000000 5.494642 6.005099 7.302518 6.417410 7.636492 4.353689 8.091683 7.990621 7.751183 5.597773 4.894965 6.541732 6.490562 3.072630 8.691396 9.418547 2.178921 8.824130 4.363401 7.687299 8.718896 6.385388 3.105847 10.297917 10.034094 1.107630 9.009016 4.759470 6.584054 5.790326 3.170856 9.628763 9.886412 8.815362 5.200506 7.995454 9.672514 7.000124 6.852430 6.723490 3.231566 11.318224 10.888608 1.780379 0.000000 5.936676 6.785768 8.112202 6.607993 7.955361 4.633446 9.113862 8.587352 8.948861 6.629472 4.919312 7.757405 6.294175 3.434716 8.827620 10.440464 2.180651 10.139482 4.113049 7.360982 8.577698 6.410755 2.719464 11.454368 11.322464 1.104477 9.633498 5.775488 7.915421 5.397143 3.764536 9.849378 10.785745 10.218731 4.811069 7.430865 9.443331 6.904514 6.733814 7.015607 2.514137 12.459560 12.242153 1.787995 1.781448 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H20</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="C"
                                 id="a1"
                                 x3="-0.708886"
                                 y3="0.274738"
                                 z3="0.026852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.57616"
                                 y3="-0.339454"
                                 z3="0.013748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.785014"
                                 y3="0.469683"
                                 z3="-0.094496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.826978"
                                 y3="1.699119"
                                 z3="-0.063836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.378699"
                                 y3="2.504632"
                                 z3="-0.169334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.950967"
                                 y3="-0.569064"
                                 z3="0.131743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.100114"
                                 y3="-0.195781"
                                 z3="-0.106818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.648492"
                                 y3="1.868611"
                                 z3="-0.182536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.165384"
                                 y3="-1.630363"
                                 z3="-0.003233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.706593"
                                 y3="-1.782312"
                                 z3="0.114522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.509509"
                                 y3="-0.898473"
                                 z3="1.403663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.939944"
                                 y3="-2.396501"
                                 z3="0.108238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.100893"
                                 y3="2.371556"
                                 z3="-0.049174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.57762"
                                 y3="-1.031907"
                                 z3="-1.051717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.259944"
                                 y3="3.93565"
                                 z3="-0.25775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.329044"
                                 y3="0.521177"
                                 z3="-0.217422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.752122"
                                 y3="-1.824814"
                                 z3="-1.022321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.431793"
                                 y3="-2.288363"
                                 z3="-0.012682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.686396"
                                 y3="-1.6874"
                                 z3="1.431524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.180216"
                                 y3="3.760225"
                                 z3="-0.133835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.988165"
                                 y3="4.553211"
                                 z3="-0.239942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.867897"
                                 y3="-0.419231"
                                 z3="2.693905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.300898"
                                 y3="-2.143449"
                                 z3="0.244584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.566887"
                                 y3="-0.141331"
                                 z3="-0.225598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.62333"
                                 y3="-1.558646"
                                 z3="-0.122351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.38442"
                                 y3="-2.333866"
                                 z3="-2.306444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.5330"
                                 y3="2.509068"
                                 z3="-0.262959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.208028"
                                 y3="-2.378151"
                                 z3="0.192568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.016793"
                                 y3="-3.48778"
                                 z3="0.185488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.012262"
                                 y3="1.769402"
                                 z3="0.025292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.132851"
                                 y3="-0.76293"
                                 z3="-2.018144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.175153"
                                 y3="4.534541"
                                 z3="-0.338865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.32216"
                                 y3="1.612363"
                                 z3="-0.298807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.458144"
                                 y3="-3.381825"
                                 z3="0.066765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.128801"
                                 y3="-1.944334"
                                 z3="2.402009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.157147"
                                 y3="4.256314"
                                 z3="-0.121032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.068275"
                                 y3="5.643813"
                                 z3="-0.306943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.817541"
                                 y3="0.685043"
                                 z3="2.734814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.436598"
                                 y3="-0.768808"
                                 z3="3.572958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.82872"
                                 y3="-0.786192"
                                 z3="2.789792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.213498"
                                 y3="-2.749742"
                                 z3="0.303066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.493415"
                                 y3="0.437025"
                                 z3="-0.312159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.590825"
                                 y3="-2.072259"
                                 z3="-0.129463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.235387"
                                 y3="-1.624546"
                                 z3="-3.139801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.938953"
                                 y3="-3.29984"
                                 z3="-2.615144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.470022"
                                 y3="-2.497038"
                                 z3="-2.185151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C26H20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2781999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H20/c1-17-11-12-18(2)24(15-17)26-22-10-6-4-8-20(22)16-25-21-9-5-3-7-19(21)13-14-23(25)26/h3-16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,22,25,21,24,20,18,15,16,13,23,19,12,10,14,8,17,11,9,5,7,4,2,6,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s1;s3;s3s5;s7;s2;s6;s9s10;s4;s6;s5;s7;s14;s9;s11;s13;s15s20;s11;s17s19;s16;s18s24;s17;s8;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2924897 0.1526496 0.1133885</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= 19306 NPrTT= 99396 LenC2= 16659 LenP2D= 52223.</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= 300 RedAO= T EigKep= 1.24D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 291 291 291 291 291 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">-1001.10022329010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22659421147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126370921364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.42451115564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197916944173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.41602367425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008487481394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.43974086597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023717191724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44115342622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001412560245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44134737924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193953023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44136841290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021033664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44155558725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187174346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44157884049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023253242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44157237565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006464844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44157964761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007271958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44157991409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44157991963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44157991985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44157992001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.44157991997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-1001.44157992</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.960842183987e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.472809339543e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.400636508014e+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=      292738 IEndB=      292738 NGot=   402653184 MDV=   402467387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402467387 LenY=   402376946</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= 402652420 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= 750000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.30D+03 1.78D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.03D+02 2.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.24D+00 7.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 4.70D-04 1.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 8.80D-08 1.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.09D-11 1.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 9.76D-15 6.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.17D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 669 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 311.80 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">425.692 -35.829 339.529 -0.871 -4.021 170.192</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">843.015 -94.127 728.605 -11.010 -19.423 306.784</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">PT10445.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-26T20:33:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-9.91924 -9.91870 -9.91708 -9.91626 -9.91587 -9.91567 -9.91548 -9.91178 -9.91167 -9.91037 -9.90739 -9.90688 -9.90657 -9.90610 -9.90572 -9.90567 -9.90560 -9.90444 -9.90418 -9.90205 -9.90156 -9.90004 -9.89971 -9.89831 -9.89037 -9.88467 -0.80742 -0.78713 -0.77759 -0.75362 -0.72414 -0.72189 -0.70414 -0.68957 -0.67515 -0.66887 -0.65299 -0.64683 -0.63356 -0.58945 -0.58207 -0.56768 -0.55810 -0.54649 -0.53563 -0.52673 -0.50107 -0.49329 -0.46509 -0.46246 -0.44666 -0.43500 -0.42617 -0.42224 -0.41283 -0.40570 -0.39479 -0.38573 -0.38296 -0.38064 -0.37264 -0.36985 -0.36463 -0.36149 -0.36005 -0.35758 -0.35141 -0.34925 -0.34448 -0.33589 -0.33251 -0.32463 -0.31430 -0.30499 -0.30265 -0.29839 -0.29740 -0.29440 -0.28747 -0.27473 -0.27368 -0.25471 -0.24034 -0.22499 -0.21900 -0.20553 -0.20014 -0.17753</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.08678 -0.06523 -0.03760 -0.03659 -0.03032 -0.02141 -0.00271 0.02099 0.06386 0.09038 0.09060 0.09558 0.09639 0.10245 0.10741 0.11310 0.11542 0.11916 0.12926 0.13028 0.13479 0.13680 0.13784 0.14222 0.15148 0.15447 0.15765 0.16008 0.16463 0.16680 0.17090 0.17500 0.17775 0.18269 0.19550 0.20441 0.20939 0.21135 0.21777 0.21954 0.22626 0.22737 0.22961 0.23968 0.24399 0.24510 0.24674 0.25230 0.25617 0.26124 0.26877 0.26950 0.27356 0.27978 0.28529 0.28849 0.29474 0.30221 0.31272 0.31462 0.32087 0.32444 0.33047 0.33599 0.33717 0.33845 0.34454 0.34955 0.35597 0.35835 0.36545 0.36939 0.37011 0.37250 0.37323 0.37987 0.38143 0.38597 0.38910 0.39119 0.39144 0.39666 0.39910 0.40267 0.40865 0.41085 0.41738 0.42015 0.42457 0.42765 0.42829 0.43138 0.43464 0.44331 0.44590 0.45127 0.46219 0.46392 0.47806 0.48739 0.49852 0.50093 0.51215 0.51992 0.53122 0.53444 0.53597 0.54849 0.55235 0.55954 0.56833 0.57308 0.58796 0.59323 0.59397 0.60627 0.61168 0.61705 0.62651 0.63988 0.64105 0.64665 0.64754 0.66274 0.67122 0.67936 0.69913 0.70396 0.71882 0.73014 0.74162 0.75673 0.77704 0.78614 0.82013 0.83278 0.84362 0.86760 0.88708 0.89890 0.91152 0.91831 0.94053 0.94551 0.95531 0.96208 0.96836 0.98083 0.98482 0.99616 1.00024 1.00843 1.01385 1.02413 1.03419 1.03847 1.05832 1.08138 1.08426 1.09795 1.11336 1.12024 1.13172 1.14895 1.16008 1.16651 1.18702 1.19884 1.21735 1.23521 1.23879 1.25123 1.25644 1.27673 1.28279 1.30161 1.30694 1.32940 1.33973 1.34395 1.38739 1.42666 1.47438 1.49423 1.50320 1.51927 22.26596 22.42518 22.45103 22.48914 22.53675 22.56466 22.57583 22.58069 22.60379 22.61205 22.63904 22.65016 22.65680 22.67887 22.68309 22.69597 22.70909 22.71522 22.72467 22.75688 22.77288 22.78267 22.79432 22.80925 22.81788 22.85096</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">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">0.015927 0.263361 0.316611 0.197890 0.502237 0.134713 0.124732 -0.804392 0.426026 -0.441755 0.309287 -0.514152 -0.382424 -0.536441 -0.483007 -0.347769 0.446509 -0.444648 -0.415034 -0.261303 -0.250873 -0.850995 -0.405688 -0.262691 -0.252485 -0.817369 0.232358 0.264291 0.232863 0.263753 0.256711 0.247061 0.222002 0.241207 0.230874 0.227670 0.228457 0.246647 0.223040 0.247385 0.228473 0.227091 0.229017 0.227629 0.234648 0.222557</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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="26">0.015927 0.263361 0.316611 0.197890 0.502237 0.134713 0.124732 -0.572034 0.426026 -0.177464 0.309287 -0.281289 -0.118671 -0.279730 -0.235947 -0.125768 0.446509 -0.203441 -0.184160 -0.033633 -0.022416 -0.133922 -0.177215 -0.035600 -0.023468 -0.132535</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">-1.20421463e-01 -8.78134687e-02 -1.62745263e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.25692016e+02 -3.58285264e+01 3.39528595e+02 -8.70810764e-01 -4.02052436e+00 1.70191659e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.4458 -3.9842 -0.0006 -0.0005 0.0005 4.2378 6.2373 30.8709 39.6781</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">-3.5703 30.8572 39.6633 53.2774 64.8825 74.4724 93.8017 128.9648 133.4739 146.9328 167.4153 208.7306 223.1816 226.6162 284.5390 296.5516 306.4646 324.1542 334.1604 365.3564 403.8355 422.5645 446.5281 449.3169 452.6379 459.6269 503.6164 517.3815 532.6535 534.0318 570.7124 575.2694 603.2467 625.7523 634.2243 648.0068 670.9097 706.7883 729.7338 736.4668 752.8233 759.1652 762.1916 783.4062 790.1836 814.3506 814.4798 827.8263 856.2504 868.1681 870.2732 889.6828 893.8931 907.7662 933.9119 935.9235 956.7451 959.9250 971.1218 976.5513 986.0308 992.9243 994.9906 1003.9814 1010.4411 1024.4774 1041.4775 1044.9846 1048.7966 1094.0219 1109.2450 1145.6995 1158.7523 1170.1192 1175.8923 1179.7656 1217.9562 1218.8295 1233.6692 1235.5923 1251.8088 1266.7861 1279.6480 1283.5244 1326.4148 1344.3095 1359.6160 1371.0780 1392.7421 1396.0254 1399.6375 1400.8913 1410.5960 1414.6755 1435.1427 1442.7709 1456.9827 1463.7612 1467.9067 1472.4729 1478.9066 1482.9444 1497.0190 1505.2695 1543.4514 1568.1828 1579.5919 1588.0572 1616.4173 1618.8315 1621.7821 1630.3716 2972.8946 2975.2335 3052.9779 3053.9386 3080.6619 3082.4482 3111.3697 3117.8679 3118.7298 3120.4274 3123.2087 3130.6351 3131.1795 3136.4184 3138.6362 3147.6726 3150.5129 3155.3932 3162.0517 3164.4836</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">3.7028 1.0210 4.3922 5.0085 4.4439 4.0335 1.1047 2.5020 4.0498 4.9463 4.0723 4.6146 4.1843 4.1106 4.6318 3.2220 3.5233 3.4815 5.1510 4.9304 3.1392 3.0158 5.0672 3.2401 3.2657 4.1103 4.9770 3.4728 5.3277 3.4234 2.8841 6.6641 4.6839 5.4239 4.8395 6.1532 6.6482 3.2682 3.9206 3.5024 5.2999 1.3512 1.3231 5.7252 2.7283 1.9761 2.3712 1.5596 1.8677 3.4583 1.6273 1.7865 4.2846 1.5367 2.3980 3.1152 1.3917 1.3783 1.4271 2.0957 1.3368 1.3417 1.3932 2.3457 1.4822 2.2290 2.1781 1.5568 1.5447 2.5245 2.3665 1.5069 1.3147 1.2969 1.1985 1.1775 1.7124 1.8056 2.8232 2.0040 1.7167 1.8480 1.7017 1.6949 2.4725 3.1266 6.7594 3.1522 4.0632 1.2954 2.2529 1.3762 2.8593 2.6848 3.3496 4.6651 2.7405 1.0466 1.1080 1.0543 1.1245 2.8325 3.2953 3.5262 6.6024 7.3964 5.8360 5.7390 6.2430 6.4123 6.4535 6.6539 1.0384 1.0369 1.0972 1.0951 1.0994 1.0998 1.0869 1.0915 1.0863 1.0867 1.0872 1.0887 1.0885 1.0968 1.0910 1.0944 1.0926 1.0961 1.1003 1.0995</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0000 0.0006 0.0041 0.0084 0.0110 0.0132 0.0057 0.0245 0.0425 0.0629 0.0672 0.1185 0.1228 0.1244 0.2209 0.1669 0.1950 0.2155 0.3389 0.3878 0.3016 0.3173 0.5953 0.3854 0.3942 0.5116 0.7437 0.5477 0.8906 0.5752 0.5535 1.2994 1.0043 1.2513 1.1469 1.5223 1.7631 0.9619 1.2301 1.1192 1.7697 0.4588 0.4529 2.0702 1.0037 0.7721 0.9268 0.6297 0.8068 1.5358 0.7262 0.8332 2.0171 0.7461 1.2323 1.6077 0.7506 0.7483 0.7929 1.1775 0.7658 0.7794 0.8126 1.3931 0.8916 1.3783 1.3920 1.0016 1.0011 1.7802 1.7156 1.1654 1.0401 1.0462 0.9764 0.9656 1.4967 1.5804 2.5316 1.8026 1.5849 1.7472 1.6418 1.6452 2.5630 3.3290 7.3619 3.4913 4.6436 1.4875 2.6003 1.5912 3.3521 3.1657 4.0648 5.7214 3.4276 1.3212 1.4066 1.3468 1.4491 3.6701 4.3511 4.7075 9.2670 10.7167 8.5793 8.5275 9.6106 9.9007 10.0007 10.4207 5.4072 5.4080 6.0251 6.0179 6.1475 6.1568 6.1991 6.2516 6.2253 6.2342 6.2483 6.2866 6.2875 6.3569 6.3321 6.3887 6.3897 6.4302 6.4817 6.4868</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.0036 0.5852 0.2062 0.3004 0.5352 0.0125 0.5204 0.6162 0.0421 0.2724 1.5326 0.3907 0.5467 1.0665 0.0200 2.1505 2.8457 0.0938 0.6065 0.2271 1.2662 3.3166 1.5531 5.6521 5.5534 2.3417 1.6936 0.3363 2.7167 12.2041 3.1076 6.1624 2.8745 2.9187 2.2346 1.9416 2.4849 5.6820 2.3431 4.2895 0.4709 16.9457 93.0533 4.2238 10.6512 4.1637 8.2379 17.5943 39.5451 5.8238 19.4989 5.5800 1.3198 1.4317 12.4575 4.8178 3.4979 0.4022 5.3160 4.9875 0.3391 0.2224 1.6518 2.2613 0.3584 10.2629 8.3440 1.8264 18.2636 3.8231 1.8044 9.2078 1.7339 1.5869 2.5197 0.5752 0.7151 0.9661 2.3204 9.0846 10.3044 0.6173 0.8986 2.9416 1.4447 6.7056 0.8233 3.4882 2.4012 7.9012 5.6720 13.4333 4.0303 10.2163 0.2864 5.9151 2.8545 12.7694 0.4349 11.9308 27.2644 8.8108 27.0690 24.6849 1.7184 2.8980 2.1660 1.5496 0.9762 6.4015 0.1783 0.4283 44.7816 21.8908 10.1919 20.4202 30.2952 20.0258 11.7215 13.9689 1.3052 0.8076 7.5688 1.2366 15.5065 37.3570 5.7938 21.3132 29.5463 23.3237 46.4182 39.5613</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H20/c1-17-11-12-18(2)24(15-17)26-22-10-6-4-8-20(22)16-25-21-9-5-3-7-19(21)13-14-23(25)26/h3-16H,1-2H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
