<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224069</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-3.44363"
                        y3="0.04009"
                        z3="0.02855"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.74674"
                        y3="-1.25119"
                        z3="0.13993"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.45171"
                        y3="1.06951"
                        z3="-0.08326"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.33221"
                        y3="-1.00304"
                        z3="0.09535"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09597"
                        y3="0.45587"
                        z3="-0.04835"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.79279"
                        y3="0.34988"
                        z3="0.02022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.24205"
                        y3="-2.53687"
                        z3="0.27043"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.83258"
                        y3="2.39588"
                        z3="-0.20158"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4457"
                        y3="-2.06297"
                        z3="0.18676"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.05331"
                        y3="1.14989"
                        z3="-0.13568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.16859"
                        y3="1.70224"
                        z3="-0.10069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.32616"
                        y3="-3.60364"
                        z3="0.36015"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.20743"
                        y3="2.70463"
                        z3="-0.20927"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.95413"
                        y3="-3.36991"
                        z3="0.31939"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.39585"
                        y3="0.58333"
                        z3="-0.11413"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.50292"
                        y3="1.3449"
                        z3="-0.11339"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.86651"
                        y3="0.79373"
                        z3="-0.09331"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2146"
                        y3="-0.31269"
                        z3="-0.88619"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.84143"
                        y3="1.39299"
                        z3="0.72442"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.51835"
                        y3="-0.81461"
                        z3="-0.8556"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.14052"
                        y3="0.88239"
                        z3="0.75439"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.48226"
                        y3="-0.22124"
                        z3="-0.03499"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.54917"
                        y3="-0.42624"
                        z3="0.10458"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.31198"
                        y3="-2.72641"
                        z3="0.30419"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.09524"
                        y3="3.19022"
                        z3="-0.28736"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.63362"
                        y3="-1.89422"
                        z3="0.15835"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.00631"
                        y3="2.2415"
                        z3="-0.23446"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.22637"
                        y3="1.96095"
                        z3="-0.10869"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.70235"
                        y3="-4.6203"
                        z3="0.46319"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.51647"
                        y3="3.74477"
                        z3="-0.30184"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.25818"
                        y3="-4.20444"
                        z3="0.39149"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.46515"
                        y3="-0.51255"
                        z3="-0.09083"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.44809"
                        y3="2.43669"
                        z3="-0.11633"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.47023"
                        y3="-0.77285"
                        z3="-1.5336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.58067"
                        y3="2.25115"
                        z3="1.34106"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.78337"
                        y3="-1.67062"
                        z3="-1.47423"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.89036"
                        y3="1.34565"
                        z3="1.39383"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.49608"
                        y3="-0.61526"
                        z3="-0.0111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <formula concise="C22H16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</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/C22H16/c1-2-9-17(10-3-1)11-8-16-22-20-14-6-4-12-18(20)19-13-5-7-15-21(19)22/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,11,12,13,14,15,18,19,16,6,7,8,9,10,17,1,2,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s15;s16;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/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-26008.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=000224069.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000224069</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 6 4 7 5 8 5 9 10 11 23 12 24 13 25 14 26 15 27 13 28 14 29 30 31 16 32 17 33 18 19 20 34 21 35 22 36 22 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4716 1.4339 1.3843 1.4368 1.3839 1.4886 1.385 1.4849 1.3848 1.3454 1.4088 1.087 1.4089 1.0871 1.4091 1.0872 1.4086 1.0928 1.4574 1.0971 1.393 1.089 1.3924 1.0889 1.089 1.089 1.3437 1.0983 1.4709 1.0932 1.405 1.4065 1.3974 1.0886 1.3962 1.0884 1.3981 1.0889 1.3993 1.0889 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 11 2 2 12 3 3 13 4 4 14 5 5 15 6 6 13 7 7 14 8 8 11 9 9 12 10 10 16 15 15 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">3 6 6 4 7 7 5 8 8 5 9 9 4 10 10 11 23 23 12 24 24 13 25 25 14 26 26 15 27 27 13 28 28 14 29 29 11 30 30 12 31 31 16 32 32 17 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">107.9546 131.1766 120.8688 108.1995 130.7555 121.0449 109.4058 120.2608 130.3333 109.2275 119.7356 131.0368 105.2123 124.3209 130.4668 118.3799 121.1927 120.4274 118.4743 121.1405 120.3853 118.5937 121.3276 120.0787 119.0322 120.8213 120.1465 125.833 118.8503 115.3167 120.8911 119.1945 119.9143 120.7711 119.2347 119.9942 121.0057 119.1185 119.8757 120.9418 119.1153 119.9428 122.5918 116.509 120.8977 123.4635 121.6494 114.8836 121.1352 119.397 119.4651 120.1098 119.9405 119.9463 120.107 119.9503 119.9408 120.2437 119.8021 119.9542 120.2383 119.8514 119.9103 119.8338 120.1096 120.0565</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 9 9 2 2 5 5 3 3 4 4 1 1 23 23 2 2 24 24 3 3 25 25 4 4 26 26 5 5 27 27 6 6 28 28 7 7 29 29 10 10 32 32 15 15 33 33 16 16 19 19 16 16 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">4 7 4 7 5 8 5 8 11 23 11 23 5 9 5 9 12 24 12 24 4 10 4 10 13 25 13 25 3 10 3 10 14 26 14 26 15 27 15 27 13 28 13 28 14 29 14 29 11 30 11 30 12 31 12 31 16 32 16 32 8 30 8 30 9 31 9 31 17 33 17 33 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-0.0067 179.8959 -179.9617 -0.0591 0.1136 -179.9493 -179.9259 0.0113 179.9422 -0.0533 -0.008 179.9966 -0.1029 179.7778 179.9832 -0.1361 -179.8477 0.1161 0.0443 -179.9919 -0.1718 179.7883 179.8994 -0.1405 -0.0039 179.9966 179.9184 -0.0811 0.1671 -179.7895 -179.6955 0.3479 0.1376 -179.7823 179.9882 0.0683 -179.5628 0.3262 0.3865 -179.7245 -0.0024 -179.9988 179.9931 -0.0034 0.042 179.9959 -179.9221 0.0318 -0.0064 179.9961 179.9931 -0.0044 -0.0533 -179.9934 179.8672 -0.0729 -175.2976 4.2712 4.8099 -175.6213 0.0098 -179.9927 -179.9938 0.0037 -0.0387 179.9009 -179.9922 -0.0527 -179.9313 0.7857 0.5184 -178.7647 42.3629 -138.2446 -138.3099 41.0826 179.6713 0.3421 0.2792 -179.0499 -179.9683 0.5331 -0.5655 179.9358 0.1235 -179.8308 179.4526 -0.5017 0.4507 -179.6082 179.9494 -0.1095 -0.2421 179.8562 179.7121 -0.1896 -0.0456 179.8563 -179.9866 -0.0848</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">217</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13530 NPrTT= 69888 LenC2= 11346 LenP2D= 36181.</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= 252 RedAO= T EigKep= 9.78D-05 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 217</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="108">0.00484 0.00590 0.01296 0.01481 0.01588 0.01709 0.01733 0.01752 0.01797 0.01896 0.01947 0.02027 0.02037 0.02047 0.02064 0.02078 0.02080 0.02085 0.02087 0.02093 0.02098 0.02108 0.02113 0.02116 0.02124 0.02131 0.02136 0.02154 0.02169 0.02187 0.02190 0.02344 0.02528 0.02720 0.03063 0.14904 0.15937 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16022 0.16088 0.16106 0.16233 0.21995 0.21998 0.22000 0.22000 0.22103 0.22496 0.22637 0.22739 0.23176 0.23419 0.24537 0.24639 0.24962 0.25054 0.26888 0.29962 0.32077 0.33630 0.34000 0.34369 0.34419 0.34508 0.34926 0.34928 0.34933 0.34937 0.34939 0.34952 0.35002 0.35011 0.35056 0.35128 0.35150 0.35165 0.35475 0.36172 0.37207 0.38010 0.40656 0.41399 0.41476 0.41708 0.42661 0.43142 0.44234 0.44842 0.45109 0.45635 0.45874 0.46237 0.46268 0.46956 0.47065 0.47876 0.48827 0.55954 0.60436</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.11323705D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00098481 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000034 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">2.78460 2.70673 2.66216 2.72129 2.66070 2.80904 2.66702 2.81255 2.67228 2.61929 2.67542 2.07053 2.67393 2.07061 2.67440 2.07121 2.67546 2.06478 2.72558 2.08019 2.68130 2.07064 2.67721 2.07055 2.07062 2.07051 2.60949 2.06712 2.76968 2.08106 2.69933 2.69703 2.65979 2.07020 2.66349 2.07355 2.67834 2.07086 2.67283 2.07035 2.07018 1.88377 2.28969 2.10972 1.89448 2.27265 2.11606 1.90692 2.09469 2.28158 1.89316 2.07708 2.31295 1.84645 2.14367 2.29307 2.07306 2.11269 2.09743 2.07723 2.10788 2.09808 2.07802 2.11659 2.08857 2.08748 2.12676 2.06895 2.25432 2.02795 2.00091 2.10408 2.09218 2.08692 2.09901 2.09399 2.09019 2.10680 2.08966 2.08673 2.10951 2.08556 2.08811 2.13508 2.06979 2.07831 2.22207 2.04675 2.01436 2.15322 2.07292 2.05704 2.10918 2.09456 2.07944 2.11678 2.07636 2.09004 2.10291 2.08972 2.09056 2.09542 2.09238 2.09539 2.08504 2.09807 2.10007 0.00031 -3.14077 3.14149 0.00041 -0.00044 3.14132 3.14151 0.00009 -3.14106 0.00048 0.00007 -3.14158 -0.00006 -3.14121 3.14108 -0.00007 3.14101 -0.00034 -0.00002 -3.14137 0.00040 3.14156 -3.14139 -0.00022 -0.00019 3.14125 -3.14157 -0.00013 -0.00020 -3.14131 3.14086 -0.00026 0.00010 3.14156 -3.14091 0.00054 3.14030 -0.00102 -0.00184 3.14002 -0.00013 3.14154 3.14152 0.00000 0.00007 -3.14136 3.14142 -0.00001 0.00013 3.14155 -3.14132 0.00010 -0.00005 3.14144 -3.14151 -0.00002 3.14072 -0.00077 -0.00114 3.14056 0.00003 -3.14139 3.14154 0.00012 -0.00004 -3.14153 3.14139 -0.00010 3.14074 -0.00091 -0.00096 3.14057 -0.00605 3.13627 3.13560 -0.00527 -3.14113 -0.00029 -0.00025 3.14058 3.14124 -0.00036 0.00034 -3.14127 0.00003 3.14142 -3.14081 0.00058 -0.00020 -3.14148 3.14141 0.00013 0.00012 -3.14152 -3.14127 0.00027 -0.00004 -3.14158 3.14125 -0.00030</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="207">0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00009 -0.00005 0.00002 -0.00015 -0.00006 -0.00009 0.00000 0.00008 0.00007 0.00001 -0.00001 0.00011 0.00011 0.00005 0.00005 -0.00009 -0.00008 -0.00001 0.00000 0.00021 0.00022 0.00011 0.00012 -0.00001 -0.00004 0.00010 0.00006 -0.00019 -0.00021 -0.00020 -0.00021 -0.00005 -0.00008 -0.00005 -0.00007 -0.00015 -0.00012 -0.00014 -0.00010 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00004 0.00003 0.00001 0.00002 0.00003 0.00004 -0.00007 -0.00014 -0.00011 -0.00017 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00012 -0.00004 0.00018 0.00002 0.00011 0.00027 0.00027 0.00043 0.00011 0.00007 -0.00004 -0.00008 -0.00009 -0.00008 0.00005 0.00006 0.00001 -0.00005 0.00005 -0.00001 -0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00003 0.00006 0.00003 0.00001 0.00004 -0.00003 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="207">2.78461 2.70674 2.66216 2.72130 2.66069 2.80906 2.66703 2.81256 2.67228 2.61931 2.67541 2.07053 2.67393 2.07061 2.67440 2.07120 2.67545 2.06478 2.72560 2.08019 2.68131 2.07063 2.67722 2.07055 2.07061 2.07051 2.60951 2.06713 2.76969 2.08108 2.69929 2.69701 2.65980 2.07021 2.66350 2.07353 2.67835 2.07086 2.67283 2.07034 2.07017 1.88377 2.28969 2.10973 1.89448 2.27263 2.11607 1.90692 2.09467 2.28159 1.89316 2.07707 2.31296 1.84644 2.14366 2.29308 2.07307 2.11267 2.09745 2.07723 2.10784 2.09811 2.07803 2.11657 2.08859 2.08748 2.12673 2.06897 2.25439 2.02789 2.00090 2.10408 2.09221 2.08689 2.09901 2.09403 2.09015 2.10680 2.08969 2.08669 2.10951 2.08559 2.08809 2.13502 2.06990 2.07826 2.22202 2.04682 2.01434 2.15317 2.07292 2.05710 2.10913 2.09454 2.07951 2.11677 2.07639 2.09003 2.10293 2.08968 2.09058 2.09540 2.09239 2.09540 2.08505 2.09809 2.10005 0.00024 -3.14060 3.14141 0.00057 -0.00054 3.14127 3.14142 0.00005 -3.14098 0.00058 0.00014 -3.14148 0.00016 -3.14061 3.14108 0.00031 3.14061 -0.00066 -0.00014 -3.14141 0.00063 -3.14105 -3.14121 0.00029 -0.00022 3.14132 -3.14153 0.00000 -0.00048 3.14121 3.14014 -0.00136 -0.00025 3.14083 -3.14079 0.00029 3.13934 -0.00177 -0.00236 3.13972 -0.00017 3.14151 3.14145 -0.00006 -0.00008 -3.14134 3.14120 -0.00007 0.00019 -3.14154 -3.14135 0.00011 0.00004 3.14141 -3.14106 0.00032 3.14032 -0.00183 -0.00175 3.13928 0.00000 -3.14145 3.14151 0.00006 0.00013 -3.14124 3.14140 0.00002 3.14042 -0.00138 -0.00061 3.14078 -0.00445 3.13764 3.13735 -0.00375 -3.14126 -0.00039 -0.00016 3.14072 3.14135 -0.00029 0.00022 -3.14142 0.00001 3.14140 -3.14088 0.00051 -0.00013 -3.14159 3.14151 0.00005 0.00009 -3.14156 -3.14130 0.00024 -0.00003 -3.14157 3.14143 -0.00011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000038 0.000008 0.005465 0.000985</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">-8.618988e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 6 4 7 5 8 5 9 10 11 23 12 24 13 25 14 26 15 27 13 28 14 29 30 31 16 32 17 33 18 19 20 34 21 35 22 36 22 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4735 1.4323 1.4088 1.44 1.408 1.4865 1.4113 1.4883 1.4141 1.3861 1.4158 1.0957 1.415 1.0957 1.4152 1.096 1.4158 1.0926 1.4423 1.1008 1.4189 1.0957 1.4167 1.0957 1.0957 1.0957 1.3809 1.0939 1.4657 1.1012 1.4284 1.4272 1.4075 1.0955 1.4095 1.0973 1.4173 1.0959 1.4144 1.0956 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 11 2 2 12 3 3 13 4 4 14 5 5 15 6 6 13 7 7 14 8 8 11 9 9 12 10 10 16 15 15 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">3 6 6 4 7 7 5 8 8 5 9 9 4 10 10 11 23 23 12 24 24 13 25 25 14 26 26 15 27 27 13 28 28 14 29 29 11 30 30 12 31 31 16 32 32 17 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">107.9322 131.1895 120.8782 108.5455 130.2132 121.2413 109.2586 120.0167 130.7247 108.4699 119.008 132.5221 105.7938 122.8231 131.3831 118.7776 121.0482 120.1741 119.0165 120.7724 120.2111 119.0617 121.2718 119.6665 119.6035 121.8542 118.5423 129.1631 116.1932 114.6437 120.5551 119.8729 119.5719 120.2646 119.9765 119.7588 120.7106 119.7288 119.5606 120.8661 119.4939 119.64 122.3311 118.5904 119.0785 127.3153 117.2704 115.4143 123.3706 118.7697 117.8597 120.8469 120.0097 119.1433 121.2827 118.9667 119.7506 120.4879 119.7319 119.7802 120.0585 119.8845 120.057 119.4643 120.2108 120.325</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 9 9 2 2 5 5 3 3 4 4 1 1 23 23 2 2 24 24 3 3 25 25 4 4 26 26 5 5 27 27 6 6 28 28 7 7 29 29 10 10 32 32 15 15 33 33 16 16 19 19 16 16 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">4 7 4 7 5 8 5 8 11 23 11 23 5 9 5 9 12 24 12 24 4 10 4 10 13 25 13 25 3 10 3 10 14 26 14 26 15 27 15 27 13 28 13 28 14 29 14 29 11 30 11 30 12 31 12 31 16 32 16 32 8 30 8 30 9 31 9 31 17 33 17 33 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">0.018 -179.953 179.9942 0.0233 -0.0253 179.9842 179.9955 0.0051 -179.9696 0.0273 0.0041 -179.999 -0.0036 -179.9779 179.9704 -0.0039 179.9667 -0.0194 -0.0011 -179.9872 0.0228 -180.0016 -179.9881 -0.0126 -0.0107 179.9806 -179.9988 -0.0074 -0.0114 180.0159 179.958 -0.0146 0.0058 179.9979 -179.9611 0.031 179.926 -0.0585 -0.1053 179.9102 -0.0075 179.9971 179.9956 0.0002 0.0042 -179.9865 179.9903 -0.0004 0.0073 -180.0026 -179.9842 0.006 -0.0028 179.9912 -179.9952 -0.0012 179.95 -0.0441 -0.0653 179.9406 0.0019 -179.9883 179.9972 0.0071 -0.0023 -179.9962 179.9885 -0.0055 179.9511 -0.0524 -0.0549 179.9417 -0.3469 179.6948 179.6565 -0.3018 -179.9732 -0.0166 -0.0146 179.9421 179.98 -0.0207 0.0194 -179.9814 0.0017 179.9904 -179.9553 0.0334 -0.0113 -179.9935 179.9895 0.0072 0.0068 -179.9959 -179.9818 0.0155 -0.0021 -179.9994 179.9801</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.443632"
                                 y3="0.040094"
                                 z3="0.028546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.74674"
                                 y3="-1.251193"
                                 z3="0.139933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.451709"
                                 y3="1.069512"
                                 z3="-0.083255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.33221"
                                 y3="-1.003042"
                                 z3="0.09535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.095968"
                                 y3="0.455869"
                                 z3="-0.048347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.792792"
                                 y3="0.349882"
                                 z3="0.020215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.242046"
                                 y3="-2.536866"
                                 z3="0.270426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.832575"
                                 y3="2.395881"
                                 z3="-0.201583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.445698"
                                 y3="-2.062968"
                                 z3="0.186758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.053308"
                                 y3="1.149891"
                                 z3="-0.135679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.168585"
                                 y3="1.702244"
                                 z3="-0.100693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.326163"
                                 y3="-3.603644"
                                 z3="0.360151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.207434"
                                 y3="2.704633"
                                 z3="-0.209268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.954128"
                                 y3="-3.369913"
                                 z3="0.319385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.395848"
                                 y3="0.58333"
                                 z3="-0.114127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.502921"
                                 y3="1.344901"
                                 z3="-0.113392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.866513"
                                 y3="0.793728"
                                 z3="-0.09331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.214605"
                                 y3="-0.312692"
                                 z3="-0.886193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.841429"
                                 y3="1.392993"
                                 z3="0.724422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.518348"
                                 y3="-0.814607"
                                 z3="-0.855595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.140521"
                                 y3="0.882391"
                                 z3="0.754391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.482265"
                                 y3="-0.221242"
                                 z3="-0.034989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.549165"
                                 y3="-0.426241"
                                 z3="0.104582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.311978"
                                 y3="-2.726409"
                                 z3="0.304193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.095241"
                                 y3="3.19022"
                                 z3="-0.287362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.633618"
                                 y3="-1.894219"
                                 z3="0.158346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.006308"
                                 y3="2.241501"
                                 z3="-0.234461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.226369"
                                 y3="1.960945"
                                 z3="-0.108687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.702347"
                                 y3="-4.620298"
                                 z3="0.463191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.516475"
                                 y3="3.744769"
                                 z3="-0.301835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.25818"
                                 y3="-4.204444"
                                 z3="0.391491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.465149"
                                 y3="-0.512554"
                                 z3="-0.090828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.448091"
                                 y3="2.436694"
                                 z3="-0.116327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.470232"
                                 y3="-0.772851"
                                 z3="-1.533597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.580671"
                                 y3="2.251145"
                                 z3="1.341058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.783368"
                                 y3="-1.670624"
                                 z3="-1.474234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.89036"
                                 y3="1.345647"
                                 z3="1.393827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.496081"
                                 y3="-0.615261"
                                 z3="-0.011102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C22H16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16/c1-2-9-17(10-3-1)11-8-16-22-20-14-6-4-12-18(20)19-13-5-7-15-21(19)22/h1-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,11,12,13,14,15,18,19,16,6,7,8,9,10,17,1,2,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s15;s16;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.471560 0.000000 1.433915 2.350006 0.000000 2.355992 1.436823 2.362342 0.000000 2.385437 2.382133 1.488560 1.484884 0.000000 1.384294 2.600789 2.451376 3.716406 3.698978 0.000000 2.596125 1.383948 3.708866 2.455757 3.696448 3.286447 0.000000 2.444603 3.664035 1.385033 3.727190 2.608243 2.842140 4.972168 0.000000 3.665448 2.440485 3.729533 1.384811 2.612023 4.974616 2.837453 5.072408 0.000000 3.672494 3.698842 2.506854 2.570633 1.345410 4.914163 4.961497 3.144067 3.267329 0.000000 2.398939 3.827012 2.789636 4.698380 4.259390 1.408802 4.671117 2.438904 6.046909 5.251141 0.000000 3.825641 2.399876 4.695823 2.796640 4.261443 4.672278 1.408867 6.047007 2.437190 5.338897 6.036902 0.000000 2.782035 4.231327 2.402513 4.701761 3.842402 2.437244 5.351205 1.409122 6.085845 4.536139 1.392976 6.607403 0.000000 4.232064 2.781121 4.702485 2.407325 3.846031 5.353664 2.435351 6.086407 1.408615 4.653025 6.607941 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5628485 0.1298274 0.1075267</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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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                     </list>
                  </module>
                  <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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0253</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.0241 -112.1400 -134.6854</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2738 1.3451 2.2782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2590 6.1432 -16.4022 -0.2738 1.3451 2.2782</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.7770 4.6593 -1.2126 -18.3750 -13.7929 19.4511 13.4727 2.4542 3.2864 26.5048</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9221.2551 -2211.6181 -291.3284 -178.9999 162.0318 -82.6713 17.7376 32.8832 63.4411 -1999.2299 -1897.7876 -497.2286 119.0561 18.3949 -24.2941</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="-3.490572"
                                 y3="0.041713"
                                 z3="0.021059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.881323"
                                 y3="-1.299677"
                                 z3="-0.00766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.432113"
                                 y3="1.006657"
                                 z3="0.032938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.448868"
                                 y3="-1.152097"
                                 z3="-0.012867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.124387"
                                 y3="0.300218"
                                 z3="0.012646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.839415"
                                 y3="0.447895"
                                 z3="0.036144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.484451"
                                 y3="-2.571758"
                                 z3="-0.028851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.733685"
                                 y3="2.385115"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.640107"
                                 y3="-2.311789"
                                 z3="-0.039746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.090324"
                                 y3="0.967773"
                                 z3="0.018146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.134031"
                                 y3="1.832409"
                                 z3="0.063292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.660384"
                                 y3="-3.721703"
                                 z3="-0.055735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.08904"
                                 y3="2.792142"
                                 z3="0.075225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.249868"
                                 y3="-3.589368"
                                 z3="-0.061048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.427162"
                                 y3="0.426594"
                                 z3="0.002176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.549619"
                                 y3="1.230879"
                                 z3="0.009474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.950753"
                                 y3="0.801021"
                                 z3="-0.00401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.351919"
                                 y3="-0.569815"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.974423"
                                 y3="1.795504"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.714342"
                                 y3="-0.922978"
                                 z3="-0.032208">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.338674"
                                 y3="1.441598"
                                 z3="-0.011926">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.716933"
                                 y3="0.07881"
                                 z3="-0.028186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.651279"
                                 y3="-0.287842"
                                 z3="0.027129">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.575279"
                                 y3="-2.675125"
                                 z3="-0.024922">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.940111"
                                 y3="3.14105"
                                 z3="0.070037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.45098"
                                 y3="-2.253909"
                                 z3="-0.044796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.040435"
                                 y3="2.067258"
                                 z3="0.037638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.176932"
                                 y3="2.168334"
                                 z3="0.075311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.113086"
                                 y3="-4.719354"
                                 z3="-0.072692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.33562"
                                 y3="3.859548"
                                 z3="0.096458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.621514"
                                 y3="-4.486708"
                                 z3="-0.082007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.551836"
                                 y3="-0.659988"
                                 z3="-0.016459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.389642"
                                 y3="2.320301"
                                 z3="0.027347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.595358"
                                 y3="-1.362116"
                                 z3="-0.022963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.686662"
                                 y3="2.854296"
                                 z3="0.012863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.001585"
                                 y3="-1.980444"
                                 z3="-0.044484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.105624"
                                 y3="2.223948"
                                 z3="-0.008357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.775996"
                                 y3="-0.201189"
                                 z3="-0.03756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C22H16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16/c1-2-9-17(10-3-1)11-8-16-22-20-14-6-4-12-18(20)19-13-5-7-15-21(19)22/h1-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,11,12,13,14,15,18,19,16,6,7,8,9,10,17,1,2,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s15;s16;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.473545 0.000000 1.432339 2.350024 0.000000 2.365351 1.440046 2.372569 0.000000 2.380279 2.376320 1.486478 1.488340 0.000000 1.408755 2.624891 2.471301 3.749425 3.718037 0.000000 2.613955 1.407979 3.730454 2.481793 3.717509 3.310356 0.000000 2.462914 3.688372 1.411324 3.764035 2.634179 2.861381 5.014197 0.000000 3.697002 2.459359 3.772089 1.414109 2.657038 5.025516 2.856221 5.143342 0.000000 3.698704 3.738004 2.522780 2.619908 1.386067 4.957109 5.030856 3.160009 3.360418 0.000000 2.430912 3.858716 2.825446 4.742731 4.292717 1.415773 4.703859 2.463159 6.113947 5.295613 0.000000 3.854660 2.432557 4.734697 2.841212 4.305788 4.705546 1.414985 6.108358 2.463662 5.437190 6.081221 0.000000 2.815308 4.267134 2.436217 4.747135 3.873341 2.461724 5.398869 1.415233 6.161045 4.560556 1.418885 6.669961 0.000000 4.267581 2.811971 4.746576 2.445857 3.892307 5.403128 2.455592 6.157180 1.415793 4.750781 6.670671 1.416720 6.985925 0.000000 4.932809 4.641460 3.902746 3.280860 2.554698 6.266706 5.754566 4.599111 3.431341 1.442313 6.710388 5.824067 6.002470 4.826846 0.000000 6.156148 5.991589 4.986831 4.654780 3.790048 7.430451 7.132428 5.408155 4.767314 2.473345 7.707348 7.188634 6.820093 6.138067 1.380883 0.000000 7.480006 7.147741 6.386284 5.742008 5.099816 8.797350 8.164467 6.869875 5.546788 3.864092 9.143390 8.010296 8.283062 6.806264 2.551224 1.465652 0.000000 7.866406 7.269982 6.964997 5.829943 5.545084 9.247677 8.088050 7.677491 5.287265 4.530656 9.785750 7.688175 9.086345 6.363912 3.089909 2.547875 1.428422 0.000000 8.644788 8.443514 7.448499 7.067332 6.279452 9.905996 9.519788 7.730859 6.956608 4.953775 10.108718 9.419817 9.118404 8.230576 3.802233 2.489691 1.427204 2.445948 0.000000 9.255480 8.603950 8.372124 7.166899 6.947405 10.642639 9.345389 9.073102 6.504451 5.933553 11.193233 8.830031 10.484272 7.457258 4.494712 3.828356 2.466417 1.407503 2.817564 0.000000 9.928487 9.618885 8.781679 8.208109 7.549876 11.222274 10.611367 9.121575 7.924145 6.266362 11.479606 10.375193 10.515170 9.104889 5.015314 3.794970 2.472361 2.827198 1.409459 2.445694 0.000000 10.207691 9.696760 9.196177 8.258067 7.844551 11.562419 10.540102 9.728362 7.735705 6.686131 11.980351 10.118237 11.141899 8.770777 5.301278 4.323793 2.859008 2.452360 2.446259 1.417315 1.414403 0.000000 2.185703 2.949183 3.469696 4.290547 4.564951 1.095680 3.148738 3.957038 5.404876 5.877300 2.182732 4.554527 3.453868 5.502751 7.114448 8.340357 9.663623 10.007284 10.828047 11.383508 12.114102 12.373769 0.000000 2.925732 2.182119 4.260519 3.477673 4.556614 3.134764 1.095721 5.385605 3.951938 5.919494 4.542889 2.182452 5.489760 3.448986 6.756530 8.125406 9.207456 9.172089 10.544380 10.437738 11.664559 11.623176 2.619084 0.000000 3.465865 4.540040 2.190679 4.321955 2.956184 3.957296 5.918694 1.096035 5.606739 2.974641 3.451624 6.901593 2.177076 6.766989 4.325668 4.879559 6.339045 7.305362 7.044584 8.667031 8.451813 9.183211 5.052911 6.386001 0.000000 4.561803 3.466436 4.353109 2.196459 3.001440 5.940924 3.948278 5.627936 1.092632 3.242417 6.921129 3.440221 6.788875 2.162544 2.853110 4.068290 4.645716 4.249012 6.071351 5.429044 6.951460 6.686107 6.411564 5.043916 5.902210 0.000000 4.070764 4.458135 2.690426 3.547509 2.116570 5.141525 5.826639 2.792362 4.432289 1.100789 5.179856 6.388678 4.192784 5.802762 2.148499 2.645057 4.110435 5.054344 4.941608 6.414016 6.329433 6.966626 6.159726 6.618076 2.253141 4.341409 0.000000 3.426659 4.784874 3.921091 5.778203 5.387207 2.179540 5.452410 3.450097 7.123284 6.381466 1.095734 6.861182 2.179088 7.579293 7.801362 8.777007 10.219874 10.879489 11.157839 12.286992 12.536991 13.062487 2.512257 5.102395 4.347051 7.968681 6.218303 0.000000 4.776928 3.428139 5.767329 3.936817 5.399844 5.449085 2.179909 7.115834 3.451533 6.527902 6.857719 1.095690 7.576077 2.179125 6.862962 8.214516 8.965327 8.540944 10.385397 9.609246 11.282588 10.938630 5.107904 2.513795 7.948723 4.333793 7.484316 7.539848 0.000000 3.910967 5.361289 3.430213 5.784624 4.794568 3.449177 6.488597 2.177490 7.194496 5.287483 2.178957 7.765626 1.095723 8.064306 6.708482 7.370481 8.833383 9.752242 9.536586 11.130627 10.945263 11.681971 4.351622 6.540192 2.501080 7.765685 4.729231 2.500216 8.667224 0.000000 5.361782 3.907612 5.785200 3.436412 4.814197 6.492685 3.444745 7.190510 2.175408 5.501645 7.766283 2.177823 8.064125 1.095667 5.323973 6.538750 6.990836 6.330947 8.413527 7.269506 9.142972 8.642896 6.552932 4.349408 7.742383 2.477300 6.588396 8.670467 2.502428 9.137090 0.000000 5.091136 4.479082 4.318796 3.040790 2.843415 6.486776 5.386948 5.257777 2.744741 2.187880 7.135770 5.207536 6.614008 4.053739 1.093870 2.138136 2.808827 2.801537 4.212341 4.170835 5.227859 5.217680 7.212854 6.449991 5.162273 1.937336 3.118514 8.230533 6.184102 7.423012 4.401310 0.000000 6.306261 6.394414 4.997501 5.176227 4.053314 7.467614 7.644631 5.123843 5.535354 2.667636 7.539561 7.874991 6.496018 6.941040 2.124412 1.101250 2.178591 3.493647 2.637659 4.645001 4.045802 4.873686 8.453332 8.571297 4.407064 4.968603 2.362818 8.568056 8.935702 6.899508 7.444084 3.096121 0.000000 7.223786 6.477000 6.476467 5.048607 5.004060 8.626995 7.182407 7.355640 4.340660 4.208959 9.295949 6.686033 8.735988 5.332759 2.810905 2.796113 2.192220 1.095505 3.445709 2.164029 3.922590 3.438098 9.308968 8.275464 7.136426 3.268469 4.939813 10.390928 7.501783 9.496339 5.248673 2.160789 3.875110 0.000000 8.647419 8.633093 7.354668 7.327795 6.347567 9.825348 9.808716 7.435316 7.420625 4.968433 9.873845 9.860403 8.776144 8.761773 4.064258 2.683737 2.181235 3.440594 1.097274 3.914838 2.173816 3.439042 10.804919 10.787005 6.633221 6.636121 4.712480 10.885408 10.872147 9.078497 9.059584 4.709373 2.358317 4.355497 0.000000 9.705383 8.909031 8.947403 7.496426 7.482256 11.109933 9.504461 9.765961 6.649953 6.605975 11.770786 8.835259 11.163002 7.427818 5.169270 4.715037 3.456024 2.170681 3.913417 1.095853 3.438758 2.180026 11.775367 10.599670 9.450574 5.557337 7.205965 12.866350 9.517334 11.873634 7.081539 4.641622 5.616734 2.484496 5.010691 0.000000 10.818613 10.590327 9.615192 9.196577 8.451879 12.076436 11.625356 9.840867 8.976093 7.126929 12.246125 11.433631 11.209386 10.178981 5.956133 4.663012 3.460917 3.922773 2.173857 3.440839 1.095580 2.180159 13.001881 12.666676 9.092444 8.021024 7.067075 13.282935 12.354579 11.558038 10.234597 6.257932 4.717101 5.018170 2.499833 4.347082 0.000000 11.269338 10.713823 10.279560 9.273777 8.914636 12.632313 11.507273 10.823674 8.676717 7.774260 13.069601 11.014189 12.237313 9.640878 6.379920 5.419229 3.954495 3.443906 3.440496 2.184359 2.182957 1.095491 13.427710 12.596607 10.275450 7.607205 8.061662 14.153147 11.789282 12.774928 9.427927 6.241082 5.947683 4.338858 4.345401 2.512833 2.516256 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5393079 0.1245583 0.1011882</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= 241 241 241 241 242 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13530 NPrTT= 69888 LenC2= 11212 LenP2D= 35683.</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= 252 RedAO= T EigKep= 1.10D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38.</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">-846.477954851904</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.583329463154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105374611251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.754051578582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170722115427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.748085501002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005966077580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.764481652877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016396151876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.764954593309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000472940431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.765025187234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070593926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.765038481558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013294324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.765005079356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033402202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.765004769357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000309999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.765005347381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000578023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.765005434630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.765005442815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.765005443541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.765005443609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.765005443676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-846.765005444</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.432166749077e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.935017910633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.760127225830e+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">Keep J ints in memory in canonical form, NReq=516428555.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212162 IEndB=      212162 NGot=   939524096 MDV=   431192554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192554 LenY=   431128609</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.97754856e-01 6.70272872e-02 4.86809112e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017647644 -0.004053356 -0.000031694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005225589 0.017363913 -0.001784447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006772923 -0.016829890 0.001635295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008129320 0.014822711 -0.001350393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035415125 -0.013672941 0.001299915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010910261 0.000293891 0.000168322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005482307 -0.009243086 0.000993954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001484175 0.010750839 -0.001027072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013418305 -0.009879178 0.000509880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032893362 0.010869412 -0.001958483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014056994 -0.006735658 0.000879747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013039934 -0.007615715 0.000875642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006339875 0.014564639 -0.001409778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015116840 -0.003207297 0.000051156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032101697 -0.008586370 -0.003430320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026207762 0.008187583 0.000150960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011818968 0.007416271 -0.000036602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002464320 -0.007420540 -0.002929836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002644076 0.006034748 0.001184103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000694349 -0.008988782 -0.005892580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006761557 0.005201475 0.006874787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010234348 -0.003705629 0.000731769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004380398 -0.003705991 0.000407462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005482214 -0.001352252 0.000220181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003507395 0.004708479 -0.000505645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002735285 -0.006645066 0.001387436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683010 0.001763075 0.000564456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004379652 0.001851195 -0.000110004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000978819 -0.004689657 0.000496472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001992949 0.004272096 -0.000359199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002455738 -0.003867093 0.000368110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006328521 0.007904993 -0.000031324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004881376 0.004421171 0.002817252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003508558 -0.000948843 -0.003348740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001934850 0.004144755 0.002729509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001329537 -0.003545868 -0.002958111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003296957 0.001876739 0.002891256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004985432 -0.001754773 -0.000073435</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035415125</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008678092</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779698978595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779768918242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069939646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779770010193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001091952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779769688090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000322103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779770191843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000503753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779770344445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779770384128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779770384963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779770385259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779770385270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-846.779770385</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">8.422435350566e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.890263805684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.738268125345e+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">Keep J ints in memory in canonical form, NReq=516428555.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212162 IEndB=      212162 NGot=   939524096 MDV=   431192554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192554 LenY=   431128609</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="252">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-9.926540 -9.921018 -9.919009 -9.917008 -9.915668 -9.914969 -9.914665 -9.914261 -9.914208 -9.913833 -9.913129 -9.910345 -9.909175 -9.908714 -9.908372 -9.907105 -9.906739 -9.905871 -9.905740 -9.905726 -9.905172 -9.905070 -0.810782 -0.787611 -0.765727 -0.746513 -0.725856 -0.702626 -0.683917 -0.681509 -0.673272 -0.646438 -0.642539 -0.594169 -0.571961 -0.557920 -0.546819 -0.529927 -0.520591 -0.510677 -0.495782 -0.472606 -0.457557 -0.445457 -0.434447 -0.420046 -0.416393 -0.405672 -0.396630 -0.386948 -0.385672 -0.380187 -0.374848 -0.373469 -0.362658 -0.359339 -0.354458 -0.341735 -0.335091 -0.316866 -0.313712 -0.312482 -0.310640 -0.303582 -0.301189 -0.290825 -0.286938 -0.270492 -0.252307 -0.234832 -0.230949 -0.225337 -0.194050 -0.180942 -0.107280 -0.059141 -0.048063 -0.042324 -0.028186 0.000126 0.007630 0.041483 0.062831 0.089145 0.096796 0.100169 0.101079 0.108113 0.115698 0.120514 0.123429 0.126380 0.130715 0.132107 0.133704 0.136551 0.149367 0.156719 0.170048 0.176240 0.187618 0.194379 0.198485 0.203069 0.208606 0.221301 0.222475 0.225142 0.231668 0.241554 0.241743 0.250829 0.253628 0.264698 0.266004 0.272049 0.277874 0.283174 0.283676 0.286075 0.289925 0.298718 0.304208 0.307026 0.311193 0.325431 0.330412 0.332551 0.334812 0.336806 0.347816 0.352035 0.355462 0.358276 0.360236 0.363411 0.365441 0.372868 0.373894 0.380347 0.383954 0.385103 0.386866 0.393443 0.396085 0.396433 0.399439 0.407335 0.411891 0.414478 0.415136 0.427099 0.437068 0.439273 0.440542 0.442925 0.458958 0.461732 0.463059 0.464593 0.477206 0.492132 0.501899 0.510570 0.513434 0.529346 0.538413 0.549064 0.551219 0.563464 0.583705 0.590713 0.595492 0.599012 0.602150 0.610478 0.619942 0.626151 0.638230 0.657031 0.660531 0.661516 0.688149 0.690292 0.716113 0.717134 0.739964 0.772756 0.820361 0.831961 0.845909 0.882521 0.895307 0.907618 0.920295 0.922541 0.943856 0.954591 0.958829 0.970061 0.975143 0.987071 0.989009 1.003095 1.016218 1.040781 1.053976 1.068140 1.105895 1.116324 1.124576 1.146153 1.151527 1.162748 1.182891 1.187411 1.209763 1.220196 1.242570 1.249613 1.272089 1.277549 1.293031 1.344742 1.374501 1.429384 1.441917 1.468912 1.485640 1.598305 22.245713 22.382315 22.454393 22.487348 22.509487 22.545623 22.556179 22.578016 22.596598 22.610050 22.626789 22.646012 22.678363 22.679728 22.717139 22.720404 22.739974 22.757398 22.777362 22.793618 22.807214 22.825751</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">15.954987 15.953405 15.954005 15.953722 15.953620 15.955423 15.955601 15.955069 15.955353 15.955285 15.952665 15.952049 15.952005 15.954392 15.951665 15.955752 15.954566 15.955787 15.954540 15.955788 15.955030 15.956110 1.469734 1.488564 1.493726 1.530619 1.530524 1.577766 1.605211 1.622449 1.626441 1.668045 1.664314 1.534048 1.486897 1.444535 1.530801 1.521286 1.374399 1.416902 1.244220 1.027446 1.237148 1.193616 1.378219 1.245556 1.370066 1.311425 1.337892 1.290029 1.296088 1.218806 1.338800 1.475774 0.896731 1.383488 1.343326 0.930677 1.278003 1.424814 0.964732 1.461220 1.458616 1.378188 1.002850 1.493944 1.464152 1.060006 1.093415 1.131920 1.155577 1.150986 1.237615 1.263339 1.354545 1.373400 1.360097 1.424842 1.477861 1.469369 1.523231 1.498985 1.169191 1.184570 1.238652 1.195212 1.623272 1.192404 1.166426 1.736055 1.201009 1.151621 1.119253 1.199168 1.169260 1.833839 1.247927 1.168874 1.183142 1.235435 1.383270 1.422741 1.703252 1.076470 1.322153 1.280119 1.113669 1.110707 1.101886 1.205224 1.264604 1.269751 1.283010 1.140473 1.283221 1.475107 1.221979 1.618847 1.309874 1.337589 1.390577 1.610831 1.420371 1.494139 1.341285 1.334056 1.528769 1.358161 1.821377 1.739998 2.047750 1.894133 1.417888 1.718708 1.422201 1.776187 1.741093 2.042890 1.772493 1.473174 1.680851 1.483252 1.705228 2.021714 1.933034 1.522077 2.099279 1.993347 1.512571 1.944397 2.078179 2.229672 1.527741 2.334777 2.140638 2.085043 1.523880 1.930241 2.123510 1.519136 1.500303 1.532190 2.001652 1.904342 2.178857 1.553170 2.399277 1.994227 1.540622 1.550814 2.420681 2.213043 2.199437 2.274748 2.571423 3.044387 2.659449 2.524390 2.404476 2.800457 1.958031 2.566676 2.484430 2.740684 2.770744 2.627577 2.557529 2.530450 2.398896 2.346484 2.344792 2.647467 2.969638 2.937752 2.844928 2.898399 2.923399 2.817405 2.904172 2.966283 2.818444 2.879012 2.899460 2.899036 2.945128 2.813976 2.953209 2.950839 2.858478 2.722513 2.694355 2.588265 2.663404 2.636144 2.843409 2.600908 2.891246 2.841035 2.793107 2.967289 2.980222 2.773893 2.712738 2.889739 2.861037 2.861832 2.881201 2.880871 2.899402 2.954263 57.413332 57.407651 57.406963 57.406278 57.409845 57.405465 57.410227 57.405159 57.402905 57.403337 57.404073 57.400993 57.399258 57.399413 57.406383 57.395860 57.396072 57.392495 57.390751 57.392320 57.381017 57.383865</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.422435350566D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3629.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 19:33:08 2017</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.173681 0.151560 0.050644 0.093382 0.392290 -0.420344 -0.432742 -0.397209 -0.327199 -0.392516 -0.245515 -0.236293 -0.256269 -0.302396 -0.125305 -0.363644 0.414015 -0.419968 -0.406757 -0.235507 -0.232390 -0.242369 0.252236 0.254262 0.245253 0.214535 0.237573 0.231148 0.231181 0.229869 0.231433 0.207018 0.231183 0.252873 0.244755 0.231486 0.231472 0.234574</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.91497 -9.91466 -9.91426 -9.91421 -9.91383 -9.91313 -9.91035 -9.90917 -9.90871 -9.90837 -9.90711 -9.90674 -9.90587 -9.90574 -9.90573 -9.90517 -9.90507 -0.81078 -0.78761 -0.76573 -0.74651 -0.72586 -0.70263 -0.68392 -0.68151 -0.67327 -0.64644 -0.64254 -0.59417 -0.57196 -0.55792 -0.54682 -0.52993 -0.52059 -0.51068 -0.49578 -0.47261 -0.45756 -0.44546 -0.43445 -0.42005 -0.41639 -0.40567 -0.39663 -0.38695 -0.38567 -0.38019 -0.37485 -0.37347 -0.36266 -0.35934 -0.35446 -0.34173 -0.33509 -0.31687 -0.31371 -0.31248 -0.31064 -0.30358 -0.30119 -0.29082 -0.28694 -0.27049 -0.25231 -0.23483 -0.23095 -0.22534 -0.19405 -0.18094</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.72359065e-01 8.45269253e-02 -1.31002276e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4548 0.2148 -0.0033</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4706</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.7406 -108.5927 -139.8424</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8679 -0.1681 0.4992</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.9847 9.1325 -22.1171 0.8679 -0.1681 0.4992</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.1112 9.0755 -0.4620 -0.0943 2.7853 -0.3621 -6.4061 3.4259 -0.2704 -0.3355</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9444.6374 -2418.3480 -160.0171 -210.3140 10.8544 -221.3218 -12.9060 25.6324 -25.4544 -2002.7939 -2107.9661 -548.5935 -0.1874 6.4496 -96.4911</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-846.7797704</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.596E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.224E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.6537728,6.789785,-16.4435578,0.6452676,-0.1249483,0.3711215</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H16)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5723591 0.0845269 -0.00131</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.49057206"
                        y3="0.0417127"
                        z3="0.02105854">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018023 -0.000002070 -0.000012299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004288 -0.000014714 0.000002000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010523 -0.000002986 0.000010664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016409 -0.000007522 0.000016546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014393 0.000012431 -0.000024661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003558 0.000005803 -0.000002146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002258 -0.000002337 -0.000002621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015679 0.000009282 0.000004089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009912 -0.000018572 0.000007059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009748 0.000005977 0.000011183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010499 -0.000015269 -0.000002647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007966 -0.000004050 0.000003122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013776 0.000005692 -0.000002169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013774 0.000004694 0.000003678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008280 -0.000013690 -0.000010151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000026218 -0.000006289 0.000006428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017708 -0.000011668 0.000010847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000916 0.000001670 -0.000011753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011035 0.000014493 0.000011329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013475 0.000006571 -0.000003077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009016 0.000006784 0.000013042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015692 0.000011536 -0.000007945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006462 -0.000005933 0.000000730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004004 0.000005944 0.000002571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000028 -0.000007701 -0.000005447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003226 0.000005082 -0.000009623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002408 0.000000395 0.000001050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002899 0.000004141 -0.000002647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000011901 -0.000003089 0.000001852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010265 -0.000006583 -0.000005274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004675 -0.000003651 0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002136 0.000000875 0.000013688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007257 0.000011847 -0.000020134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002357 0.000002371 0.000001733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001837 -0.000000793 -0.000003420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001629 0.000004516 0.000003849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002744 0.000002613 -0.000010318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002889 0.000004199 0.000008885</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.88132252"
                        y3="-1.29967659"
                        z3="-0.00765981"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.43211301"
                        y3="1.0066569"
                        z3="0.03293842"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.44886789"
                        y3="-1.1520966"
                        z3="-0.01286681"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12438672"
                        y3="0.30021775"
                        z3="0.01264603"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.83941521"
                        y3="0.44789507"
                        z3="0.03614423"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.48445143"
                        y3="-2.57175835"
                        z3="-0.02885059"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.73368494"
                        y3="2.38511483"
                        z3="0.06021083"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.64010702"
                        y3="-2.31178939"
                        z3="-0.03974583"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.09032395"
                        y3="0.96777264"
                        z3="0.0181456"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.1340307"
                        y3="1.83240897"
                        z3="0.06329229"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.66038399"
                        y3="-3.7217027"
                        z3="-0.05573495"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.08904036"
                        y3="2.79214193"
                        z3="0.07522531"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.24986793"
                        y3="-3.58936822"
                        z3="-0.06104806"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.42716234"
                        y3="0.42659392"
                        z3="0.00217553"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.54961922"
                        y3="1.23087946"
                        z3="0.0094735"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.95075284"
                        y3="0.80102127"
                        z3="-0.00400961"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.35191856"
                        y3="-0.5698147"
                        z3="-0.02030759"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.97442272"
                        y3="1.79550395"
                        z3="0.00009277"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.71434206"
                        y3="-0.9229778"
                        z3="-0.03220783"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.3386741"
                        y3="1.44159773"
                        z3="-0.01192592"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.71693284"
                        y3="0.07880959"
                        z3="-0.02818627"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.65127916"
                        y3="-0.28784235"
                        z3="0.02712908"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.57527909"
                        y3="-2.67512451"
                        z3="-0.02492233"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.94011099"
                        y3="3.14104971"
                        z3="0.07003658"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.45097959"
                        y3="-2.25390949"
                        z3="-0.04479628"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.04043548"
                        y3="2.06725813"
                        z3="0.03763826"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.17693173"
                        y3="2.16833429"
                        z3="0.07531089"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.11308648"
                        y3="-4.71935426"
                        z3="-0.07269236"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.33562026"
                        y3="3.85954826"
                        z3="0.09645781"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.62151398"
                        y3="-4.48670762"
                        z3="-0.08200736"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.55183593"
                        y3="-0.65998844"
                        z3="-0.01645879"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.38964232"
                        y3="2.32030101"
                        z3="0.02734668"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.59535831"
                        y3="-1.36211583"
                        z3="-0.02296322"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.68666223"
                        y3="2.85429605"
                        z3="0.01286297"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.00158461"
                        y3="-1.98044414"
                        z3="-0.04448398"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.10562372"
                        y3="2.22394805"
                        z3="-0.00835703"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.77599565"
                        y3="-0.20118922"
                        z3="-0.03755968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H16/c1-2-9-17(10-3-1)11-8-16-22-20-14-6-4-12-18(20)19-13-5-7-15-21(19)22/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,11,12,13,14,15,18,19,16,6,7,8,9,10,17,1,2,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s15;s16;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224069</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H16)]</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="-3.49057"
                        y3="0.04171"
                        z3="0.02106"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.88132"
                        y3="-1.29968"
                        z3="-0.00766"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.43211"
                        y3="1.00666"
                        z3="0.03294"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.44887"
                        y3="-1.1521"
                        z3="-0.01287"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12439"
                        y3="0.30022"
                        z3="0.01265"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.83942"
                        y3="0.4479"
                        z3="0.03614"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.48445"
                        y3="-2.57176"
                        z3="-0.02885"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.73369"
                        y3="2.38512"
                        z3="0.06021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.64011"
                        y3="-2.31179"
                        z3="-0.03975"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.09032"
                        y3="0.96777"
                        z3="0.01815"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.13403"
                        y3="1.83241"
                        z3="0.06329"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.66038"
                        y3="-3.7217"
                        z3="-0.05574"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.08904"
                        y3="2.79214"
                        z3="0.07523"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.24987"
                        y3="-3.58937"
                        z3="-0.06105"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.42716"
                        y3="0.42659"
                        z3="0.00218"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.54962"
                        y3="1.23088"
                        z3="0.00947"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.95075"
                        y3="0.80102"
                        z3="-0.00401"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.35192"
                        y3="-0.56982"
                        z3="-0.02031"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.97442"
                        y3="1.7955"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.71434"
                        y3="-0.92298"
                        z3="-0.03221"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.33867"
                        y3="1.4416"
                        z3="-0.01193"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.71693"
                        y3="0.07881"
                        z3="-0.02819"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.65128"
                        y3="-0.28784"
                        z3="0.02713"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.57528"
                        y3="-2.67513"
                        z3="-0.02492"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.94011"
                        y3="3.14105"
                        z3="0.07004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.45098"
                        y3="-2.25391"
                        z3="-0.0448"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.04044"
                        y3="2.06726"
                        z3="0.03764"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.17693"
                        y3="2.16833"
                        z3="0.07531"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.11309"
                        y3="-4.71935"
                        z3="-0.07269"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.33562"
                        y3="3.85955"
                        z3="0.09646"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.62151"
                        y3="-4.48671"
                        z3="-0.08201"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.55184"
                        y3="-0.65999"
                        z3="-0.01646"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.38964"
                        y3="2.3203"
                        z3="0.02735"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.59536"
                        y3="-1.36212"
                        z3="-0.02296"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.68666"
                        y3="2.8543"
                        z3="0.01286"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.00159"
                        y3="-1.98044"
                        z3="-0.04448"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.10562"
                        y3="2.22395"
                        z3="-0.00836"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.7760"
                        y3="-0.20119"
                        z3="-0.03756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <formula concise="C22H16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</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/C22H16/c1-2-9-17(10-3-1)11-8-16-22-20-14-6-4-12-18(20)19-13-5-7-15-21(19)22/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,11,12,13,14,15,18,19,16,6,7,8,9,10,17,1,2,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s15;s16;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/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-3654.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=000224069-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000224069</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000139 0.000040 0.042049 0.016064</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.182764e-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">1462.9723688642</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-3.490572"
                                 y3="0.041713"
                                 z3="0.021059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.881323"
                                 y3="-1.299677"
                                 z3="-0.00766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.432113"
                                 y3="1.006657"
                                 z3="0.032938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.448868"
                                 y3="-1.152097"
                                 z3="-0.012867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.124387"
                                 y3="0.300218"
                                 z3="0.012646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.839415"
                                 y3="0.447895"
                                 z3="0.036144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.484451"
                                 y3="-2.571758"
                                 z3="-0.028851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.733685"
                                 y3="2.385115"
                                 z3="0.060211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.640107"
                                 y3="-2.311789"
                                 z3="-0.039746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.090324"
                                 y3="0.967773"
                                 z3="0.018146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.134031"
                                 y3="1.832409"
                                 z3="0.063292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.660384"
                                 y3="-3.721703"
                                 z3="-0.055735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.08904"
                                 y3="2.792142"
                                 z3="0.075225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.249868"
                                 y3="-3.589368"
                                 z3="-0.061048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.427162"
                                 y3="0.426594"
                                 z3="0.002176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.549619"
                                 y3="1.230879"
                                 z3="0.009474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.950753"
                                 y3="0.801021"
                                 z3="-0.00401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.351919"
                                 y3="-0.569815"
                                 z3="-0.020308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.974423"
                                 y3="1.795504"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.714342"
                                 y3="-0.922978"
                                 z3="-0.032208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.338674"
                                 y3="1.441598"
                                 z3="-0.011926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.716933"
                                 y3="0.07881"
                                 z3="-0.028186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.651279"
                                 y3="-0.287842"
                                 z3="0.027129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.575279"
                                 y3="-2.675125"
                                 z3="-0.024922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.940111"
                                 y3="3.14105"
                                 z3="0.070037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.45098"
                                 y3="-2.253909"
                                 z3="-0.044796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.040435"
                                 y3="2.067258"
                                 z3="0.037638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.176932"
                                 y3="2.168334"
                                 z3="0.075311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.113086"
                                 y3="-4.719354"
                                 z3="-0.072692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.33562"
                                 y3="3.859548"
                                 z3="0.096458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.621514"
                                 y3="-4.486708"
                                 z3="-0.082007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.551836"
                                 y3="-0.659988"
                                 z3="-0.016459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.389642"
                                 y3="2.320301"
                                 z3="0.027347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.595358"
                                 y3="-1.362116"
                                 z3="-0.022963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.686662"
                                 y3="2.854296"
                                 z3="0.012863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.001585"
                                 y3="-1.980444"
                                 z3="-0.044484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.105624"
                                 y3="2.223948"
                                 z3="-0.008357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.775996"
                                 y3="-0.201189"
                                 z3="-0.03756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C22H16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16/c1-2-9-17(10-3-1)11-8-16-22-20-14-6-4-12-18(20)19-13-5-7-15-21(19)22/h1-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,11,12,13,14,15,18,19,16,6,7,8,9,10,17,1,2,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s15;s16;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.473545 0.000000 1.432338 2.350024 0.000000 2.365352 1.440047 2.372570 0.000000 2.380279 2.376321 1.486477 1.488341 0.000000 1.408754 2.624891 2.471301 3.749425 3.718036 0.000000 2.613955 1.407978 3.730454 2.481792 3.717509 3.310356 0.000000 2.462914 3.688373 1.411324 3.764036 2.634179 2.861381 5.014197 0.000000 3.697001 2.459360 3.772089 1.414108 2.657038 5.025515 2.856220 5.143342 0.000000 3.698704 3.738005 2.522780 2.619909 1.386067 4.957108 5.030855 3.160009 3.360418 0.000000 2.430912 3.858716 2.825447 4.742732 4.292717 1.415774 4.703859 2.463159 6.113947 5.295613 0.000000 3.854661 2.432557 4.734697 2.841212 4.305788 4.705546 1.414985 6.108358 2.463662 5.437190 6.081222 0.000000 2.815308 4.267134 2.436217 4.747135 3.873341 2.461724 5.398869 1.415233 6.161044 4.560555 1.418885 6.669961 0.000000 4.267581 2.811971 4.746576 2.445856 3.892307 5.403127 2.455591 6.157180 1.415793 4.750781 6.670671 1.416720 6.985924 0.000000 4.932808 4.641460 3.902746 3.280860 2.554698 6.266705 5.754565 4.599111 3.431341 1.442313 6.710388 5.824067 6.002469 4.826846 0.000000 6.156148 5.991589 4.986831 4.654779 3.790047 7.430451 7.132427 5.408155 4.767313 2.473344 7.707348 7.188634 6.820092 6.138066 1.380883 0.000000 7.480006 7.147741 6.386284 5.742008 5.099816 8.797350 8.164467 6.869876 5.546788 3.864092 9.143391 8.010296 8.283062 6.806264 2.551224 1.465652 0.000000 7.866406 7.269983 6.964997 5.829943 5.545085 9.247678 8.088049 7.677492 5.287265 4.530656 9.785751 7.688176 9.086345 6.363912 3.089909 2.547876 1.428423 0.000000 8.644788 8.443515 7.448499 7.067332 6.279452 9.905996 9.519788 7.730859 6.956608 4.953775 10.108719 9.419818 9.118404 8.230576 3.802233 2.489692 1.427205 2.445948 0.000000 9.255480 8.603950 8.372124 7.166899 6.947405 10.642638 9.345388 9.073102 6.504450 5.933553 11.193233 8.830031 10.484272 7.457257 4.494712 3.828356 2.466417 1.407502 2.817564 0.000000 9.928486 9.618885 8.781679 8.208110 7.549876 11.222274 10.611366 9.121575 7.924145 6.266362 11.479606 10.375194 10.515169 9.104889 5.015315 3.794970 2.472361 2.827198 1.409459 2.445694 0.000000 10.207691 9.696761 9.196177 8.258067 7.844551 11.562419 10.540102 9.728363 7.735705 6.686131 11.980352 10.118238 11.141899 8.770777 5.301278 4.323793 2.859008 2.452360 2.446258 1.417316 1.414403 0.000000 2.185703 2.949182 3.469696 4.290547 4.564951 1.095679 3.148738 3.957038 5.404875 5.877300 2.182732 4.554527 3.453868 5.502751 7.114448 8.340357 9.663623 10.007284 10.828047 11.383508 12.114102 12.373769 0.000000 2.925733 2.182119 4.260520 3.477672 4.556614 3.134765 1.095722 5.385605 3.951938 5.919494 4.542890 2.182452 5.489760 3.448986 6.756530 8.125406 9.207456 9.172089 10.544380 10.437738 11.664559 11.623176 2.619085 0.000000 3.465865 4.540041 2.190679 4.321956 2.956184 3.957297 5.918694 1.096036 5.606738 2.974641 3.451625 6.901593 2.177076 6.766989 4.325668 4.879559 6.339045 7.305363 7.044584 8.667031 8.451813 9.183211 5.052911 6.386002 0.000000 4.561803 3.466436 4.353109 2.196459 3.001441 5.940924 3.948278 5.627936 1.092633 3.242417 6.921129 3.440222 6.788875 2.162545 2.853110 4.068289 4.645715 4.249011 6.071351 5.429044 6.951460 6.686107 6.411564 5.043917 5.902210 0.000000 4.070764 4.458136 2.690426 3.547509 2.116569 5.141525 5.826638 2.792362 4.432288 1.100789 5.179856 6.388678 4.192783 5.802761 2.148499 2.645057 4.110435 5.054345 4.941609 6.414017 6.329433 6.966626 6.159725 6.618076 2.253140 4.341408 0.000000 3.426659 4.784874 3.921091 5.778203 5.387207 2.179540 5.452410 3.450097 7.123284 6.381466 1.095734 6.861182 2.179089 7.579293 7.801362 8.777007 10.219875 10.879490 11.157839 12.286992 12.536991 13.062487 2.512257 5.102395 4.347051 7.968681 6.218303 0.000000 4.776928 3.428139 5.767329 3.936816 5.399843 5.449084 2.179909 7.115834 3.451533 6.527902 6.857719 1.095689 7.576077 2.179125 6.862961 8.214515 8.965326 8.540944 10.385397 9.609245 11.282588 10.938630 5.107904 2.513794 7.948723 4.333793 7.484315 7.539848 0.000000 3.910966 5.361289 3.430213 5.784624 4.794567 3.449177 6.488597 2.177490 7.194496 5.287483 2.178957 7.765626 1.095723 8.064305 6.708481 7.370481 8.833383 9.752242 9.536586 11.130626 10.945263 11.681971 4.351621 6.540193 2.501080 7.765684 4.729230 2.500216 8.667223 0.000000 5.361783 3.907612 5.785200 3.436412 4.814198 6.492685 3.444745 7.190511 2.175409 5.501646 7.766284 2.177823 8.064125 1.095667 5.323974 6.538750 6.990836 6.330947 8.413527 7.269506 9.142972 8.642896 6.552932 4.349408 7.742384 2.477301 6.588396 8.670467 2.502427 9.137090 0.000000 5.091136 4.479082 4.318796 3.040791 2.843416 6.486776 5.386948 5.257777 2.744741 2.187880 7.135770 5.207537 6.614007 4.053739 1.093870 2.138135 2.808826 2.801537 4.212341 4.170835 5.227858 5.217680 7.212854 6.449991 5.162273 1.937336 3.118514 8.230534 6.184102 7.423011 4.401310 0.000000 6.306260 6.394415 4.997501 5.176227 4.053314 7.467613 7.644630 5.123842 5.535353 2.667636 7.539561 7.874991 6.496018 6.941040 2.124412 1.101250 2.178592 3.493647 2.637659 4.645001 4.045802 4.873686 8.453332 8.571297 4.407064 4.968603 2.362818 8.568056 8.935702 6.899508 7.444084 3.096120 0.000000 7.223786 6.477000 6.476466 5.048606 5.004060 8.626994 7.182407 7.355640 4.340659 4.208959 9.295949 6.686033 8.735987 5.332759 2.810905 2.796113 2.192220 1.095506 3.445710 2.164029 3.922591 3.438099 9.308967 8.275464 7.136426 3.268468 4.939813 10.390928 7.501783 9.496339 5.248673 2.160789 3.875110 0.000000 8.647418 8.633094 7.354667 7.327795 6.347567 9.825347 9.808715 7.435316 7.420625 4.968432 9.873845 9.860403 8.776144 8.761772 4.064258 2.683738 2.181235 3.440594 1.097274 3.914838 2.173815 3.439042 10.804918 10.787005 6.633221 6.636120 4.712480 10.885409 10.872146 9.078496 9.059585 4.709372 2.358317 4.355497 0.000000 9.705383 8.909032 8.947403 7.496426 7.482256 11.109933 9.504461 9.765962 6.649954 6.605976 11.770786 8.835260 11.163002 7.427818 5.169270 4.715037 3.456023 2.170681 3.913417 1.095853 3.438759 2.180026 11.775367 10.599671 9.450574 5.557337 7.205966 12.866351 9.517334 11.873634 7.081540 4.641622 5.616734 2.484496 5.010691 0.000000 10.818613 10.590328 9.615193 9.196577 8.451879 12.076436 11.625356 9.840868 8.976093 7.126929 12.246126 11.433631 11.209386 10.178982 5.956133 4.663012 3.460918 3.922773 2.173857 3.440840 1.095580 2.180158 13.001881 12.666676 9.092444 8.021023 7.067076 13.282936 12.354579 11.558038 10.234598 6.257932 4.717101 5.018171 2.499833 4.347082 0.000000 11.269339 10.713824 10.279560 9.273778 8.914637 12.632313 11.507273 10.823674 8.676718 7.774261 13.069602 11.014190 12.237313 9.640878 6.379920 5.419229 3.954495 3.443906 3.440496 2.184359 2.182957 1.095492 13.427710 12.596607 10.275450 7.607205 8.061663 14.153147 11.789281 12.774928 9.427928 6.241082 5.947683 4.338859 4.345402 2.512833 2.516255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H16</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="3.524343"
                                 y3="-0.286449"
                                 z3="0.001039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.999992"
                                 y3="1.090646"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.407714"
                                 y3="-1.183517"
                                 z3="0.000794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.561105"
                                 y3="1.032862"
                                 z3="-0.001095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.146615"
                                 y3="-0.396597"
                                 z3="-0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.845219"
                                 y3="-0.776218"
                                 z3="0.002028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.681338"
                                 y3="2.322786"
                                 z3="-0.001639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.62267"
                                 y3="-2.578375"
                                 z3="0.00166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.826287"
                                 y3="2.24106"
                                 z3="-0.002976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.107403"
                                 y3="-0.987039"
                                 z3="-0.000655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.052854"
                                 y3="-2.176683"
                                 z3="0.002695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.930635"
                                 y3="3.522212"
                                 z3="-0.003624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.949992"
                                 y3="-3.069393"
                                 z3="0.002531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.514597"
                                 y3="3.478274"
                                 z3="-0.004259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.407867"
                                 y3="-0.363292"
                                 z3="-0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.578348"
                                 y3="-1.095964"
                                 z3="-0.001755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.949927"
                                 y3="-0.579336"
                                 z3="-0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.264715"
                                 y3="0.81393"
                                 z3="0.010014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.033711"
                                 y3="-1.507909"
                                 z3="-0.009182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.602445"
                                 y3="1.251581"
                                 z3="0.011319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.37322"
                                 y3="-1.0694"
                                 z3="-0.007973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.665649"
                                 y3="0.314404"
                                 z3="0.002274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.701427"
                                 y3="-0.092535"
                                 z3="0.002233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.7765"
                                 y3="2.357792"
                                 z3="-0.001309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.783457"
                                 y3="-3.283369"
                                 z3="0.00181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.266296"
                                 y3="2.251481"
                                 z3="-0.003604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.126236"
                                 y3="-2.087667"
                                 z3="-0.001271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.072766"
                                 y3="-2.577196"
                                 z3="0.00342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.44472"
                                 y3="4.489812"
                                 z3="-0.004831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.129476"
                                 y3="-4.150315"
                                 z3="0.00325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.943462"
                                 y3="4.413309"
                                 z3="-0.005863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.464475"
                                 y3="0.729111"
                                 z3="0.001462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.486685"
                                 y3="-2.19339"
                                 z3="-0.004359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.460143"
                                 y3="1.557391"
                                 z3="0.017876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.812622"
                                 y3="-2.58265"
                                 z3="-0.016975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.823099"
                                 y3="2.324958"
                                 z3="0.01958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.187535"
                                 y3="-1.8023"
                                 z3="-0.014689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.705176"
                                 y3="0.66007"
                                 z3="0.003264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C22H16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16/c1-2-9-17(10-3-1)11-8-16-22-20-14-6-4-12-18(20)19-13-5-7-15-21(19)22/h1-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,11,12,13,14,15,18,19,16,6,7,8,9,10,17,1,2,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s15;s16;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5393078 0.1245583 0.1011882</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= 13530 NPrTT= 69888 LenC2= 11212 LenP2D= 35683.</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= 252 RedAO= T EigKep= 1.10D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38.</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">-846.515630854058</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.612606075833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096975221776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.767154081284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154548005450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.760327165056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006826916228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.778987308351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018660143295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779537650590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000550342239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779623381367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085730777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779646804947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023423580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779693996760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047191813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779693242906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000753854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779694323543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001080636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779694371051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779694385612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779694388317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779694388460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779694388442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.779694388472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-846.779694388</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">8.422439105166e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.890264387971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.738268414201e+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">Keep J ints in memory in canonical form, NReq=516428971.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212578 IEndB=      212578 NGot=   939524096 MDV=   431192138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192138 LenY=   431128193</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523460 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="9">Keep J ints in memory in canonical form, NReq=516227789.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.34D+03 5.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 5.68D+02 5.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 4.78D+00 1.85D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.53D-03 2.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.20D-07 3.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.91D-11 3.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 5.39D-15 6.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 558 with 117 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 324.40 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">585.061 2.705 299.727 0.106 0.181 88.407</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1299.594 58.603 648.779 0.390 0.569 132.852</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">PT3295.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 19:47:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.92654 -9.92102 -9.91901 -9.91701 -9.91567 -9.91496 -9.91466 -9.91425 -9.91420 -9.91383 -9.91312 -9.91034 -9.90917 -9.90871 -9.90836 -9.90711 -9.90673 -9.90587 -9.90574 -9.90572 -9.90516 -9.90506 -0.81078 -0.78760 -0.76572 -0.74651 -0.72585 -0.70263 -0.68392 -0.68151 -0.67327 -0.64644 -0.64254 -0.59417 -0.57196 -0.55792 -0.54682 -0.52993 -0.52059 -0.51067 -0.49578 -0.47260 -0.45755 -0.44545 -0.43445 -0.42004 -0.41639 -0.40567 -0.39663 -0.38695 -0.38567 -0.38019 -0.37485 -0.37347 -0.36265 -0.35934 -0.35446 -0.34173 -0.33509 -0.31686 -0.31371 -0.31248 -0.31064 -0.30358 -0.30119 -0.29082 -0.28694 -0.27049 -0.25231 -0.23483 -0.23095 -0.22533 -0.19405 -0.18094</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.10728 -0.05914 -0.04806 -0.04232 -0.02818 0.00013 0.00763 0.04148 0.06283 0.08915 0.09680 0.10020 0.10108 0.10811 0.11571 0.12052 0.12343 0.12638 0.13072 0.13210 0.13371 0.13655 0.14936 0.15672 0.17005 0.17623 0.18762 0.19438 0.19849 0.20306 0.20860 0.22130 0.22248 0.22514 0.23167 0.24155 0.24175 0.25083 0.25364 0.26470 0.26604 0.27205 0.27787 0.28318 0.28372 0.28609 0.28997 0.29871 0.30421 0.30702 0.31120 0.32542 0.33044 0.33255 0.33482 0.33681 0.34782 0.35203 0.35546 0.35829 0.36023 0.36341 0.36545 0.37289 0.37393 0.38035 0.38396 0.38510 0.38689 0.39345 0.39609 0.39646 0.39946 0.40732 0.41189 0.41453 0.41513 0.42709 0.43707 0.43933 0.44054 0.44292 0.45896 0.46174 0.46308 0.46458 0.47721 0.49213 0.50189 0.51057 0.51343 0.52932 0.53842 0.54907 0.55123 0.56346 0.58369 0.59071 0.59548 0.59901 0.60214 0.61048 0.61994 0.62615 0.63823 0.65703 0.66053 0.66152 0.68815 0.69029 0.71611 0.71712 0.73994 0.77274 0.82035 0.83199 0.84589 0.88251 0.89531 0.90762 0.92030 0.92254 0.94385 0.95459 0.95884 0.97008 0.97516 0.98712 0.98902 1.00311 1.01623 1.04077 1.05399 1.06813 1.10588 1.11635 1.12458 1.14616 1.15146 1.16275 1.18293 1.18742 1.20974 1.22017 1.24259 1.24964 1.27209 1.27755 1.29303 1.34475 1.37449 1.42938 1.44191 1.46891 1.48564 1.59831 22.24572 22.38232 22.45440 22.48735 22.50949 22.54563 22.55618 22.57802 22.59660 22.61005 22.62679 22.64602 22.67837 22.67973 22.71715 22.72041 22.73998 22.75740 22.77736 22.79362 22.80722 22.82576</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.146727 0.131220 0.036976 0.131474 0.351713 -0.402766 -0.416567 -0.377719 -0.347702 -0.355786 -0.242575 -0.238599 -0.253979 -0.275199 -0.177565 -0.333479 0.482811 -0.389945 -0.395420 -0.238124 -0.239959 -0.241890 0.244973 0.247285 0.236869 0.219836 0.224098 0.227053 0.227689 0.225700 0.225201 0.211510 0.217466 0.221112 0.229618 0.227370 0.228946 0.231627</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">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="22">0.146727 0.131220 0.036976 0.131474 0.351713 -0.157794 -0.169282 -0.140850 -0.127866 -0.131688 -0.015522 -0.010910 -0.028279 -0.049997 0.033945 -0.116013 0.482811 -0.168833 -0.165801 -0.010753 -0.011013 -0.010263</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.76552505e-01 -4.86805691e-02 2.80703560e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.85061129e+02 2.70496520e+00 2.99727312e+02 1.06255258e-01 1.80643817e-01 8.84066833e+01</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">-7.3946 -0.0006 -0.0002 0.0010 3.3555 7.0690 24.5601 32.7276 38.7897</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">24.3529 32.7189 38.7744 77.5595 106.8995 134.6990 136.6307 165.0972 174.7190 213.7279 244.1501 283.3322 320.6110 327.7490 401.7571 406.5781 417.0053 431.9437 461.1910 467.5144 511.1210 515.5849 541.3640 567.3742 614.6934 614.9323 625.8814 638.9151 652.2476 692.4217 721.8932 736.8411 752.1777 767.7042 769.0526 788.0114 796.6867 841.8632 843.5356 865.7911 875.8997 883.5404 900.8445 912.9302 923.3921 943.8071 948.0907 976.4329 978.8446 981.0712 984.4683 986.6175 993.5771 998.0412 1023.0871 1025.2559 1032.2310 1075.8676 1083.3417 1111.6697 1134.3555 1168.9667 1172.3438 1174.7321 1190.5677 1195.9650 1206.5582 1228.0807 1249.6607 1264.1120 1299.9303 1304.7973 1313.0826 1330.0369 1361.0533 1382.0199 1391.0925 1402.2513 1436.7546 1438.6278 1445.8789 1466.9844 1475.2203 1484.3527 1576.3001 1582.0562 1586.5322 1594.3490 1608.8856 1610.5813 1613.5586 1633.0512 3076.5772 3081.4145 3119.6727 3120.1404 3124.0835 3126.1199 3128.2196 3136.1050 3139.0753 3141.5798 3148.7211 3151.8304 3159.1404 3160.9872 3166.1803 3174.8261</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.9357 4.4010 5.2575 4.2882 4.5463 3.6102 5.3700 3.0683 5.2807 2.3692 5.1401 3.9299 4.9176 3.7876 2.8257 2.9930 6.5259 3.6455 3.0208 4.8146 5.4910 2.8948 6.0570 3.2420 6.8275 6.5698 5.4852 3.5732 6.1922 1.6892 5.3960 1.5539 1.4247 1.7114 5.7692 2.4632 2.4433 1.2997 4.3804 1.6236 1.3836 1.6554 6.1186 1.6504 1.5174 1.4684 1.4347 1.3324 1.2837 1.3361 1.2773 6.1040 7.2001 1.3042 2.2975 2.1900 1.9739 3.0651 1.6631 1.7384 1.8814 1.1151 1.1094 1.0961 1.1192 2.0739 2.0611 1.8227 1.7479 1.8415 1.7943 1.7311 1.5697 1.3593 2.1570 5.4568 3.1601 3.5136 2.3113 2.5581 2.6451 2.7472 3.4426 2.5278 5.5707 6.2012 6.6352 5.4425 5.9514 7.2916 6.6509 6.5195 1.0882 1.0887 1.0869 1.0855 1.0856 1.0860 1.0888 1.0904 1.0913 1.0943 1.0957 1.0938 1.0941 1.1000 1.1015 1.0930</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0014 0.0028 0.0047 0.0152 0.0306 0.0386 0.0591 0.0493 0.0950 0.0638 0.1805 0.1859 0.2978 0.2397 0.2687 0.2915 0.6686 0.4007 0.3786 0.6200 0.8452 0.4534 1.0459 0.6149 1.5200 1.4637 1.2660 0.8594 1.5521 0.4772 1.6568 0.4971 0.4749 0.5943 2.0104 0.9012 0.9137 0.5427 1.8364 0.7171 0.6254 0.7614 2.9255 0.8104 0.7623 0.7707 0.7598 0.7484 0.7247 0.7577 0.7294 3.5007 4.1879 0.7654 1.4169 1.3563 1.2391 2.0903 1.1500 1.2657 1.4264 0.8978 0.8984 0.8912 0.9347 1.7478 1.7678 1.6196 1.6083 1.7337 1.7864 1.7365 1.5946 1.4168 2.3542 6.1407 3.6030 4.0706 2.8110 3.1193 3.2580 3.4833 4.4141 3.2815 8.1553 9.1447 9.8401 8.1510 9.0765 11.1439 10.2023 10.2439 6.0684 6.0906 6.2325 6.2261 6.2428 6.2533 6.2775 6.3183 6.3355 6.3632 6.4005 6.4019 6.4334 6.4758 6.5057 6.4912</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.0152 0.1372 0.1423 0.4341 1.5964 0.1037 0.0345 0.5221 0.2709 2.1474 0.1221 0.0070 3.3901 0.3371 0.8691 5.4545 0.0354 1.5627 0.6685 7.8242 0.5546 7.5053 13.1198 0.0091 1.1843 0.5470 2.7955 9.3588 0.9539 47.3551 0.5389 86.6576 31.2759 64.5498 5.1134 10.7169 40.8435 0.0047 1.2068 0.5450 0.0022 0.2014 2.1881 0.0807 0.1162 0.0699 1.3941 11.6574 38.1078 4.4171 14.8972 0.0734 3.4076 10.1985 4.0099 4.9293 6.7563 3.1204 8.7197 1.8516 4.3043 1.7866 0.0929 0.6892 3.1225 6.7758 0.4499 4.0636 19.6773 4.6771 4.2782 0.2767 1.1965 4.0284 0.7730 15.3846 4.6015 1.6346 31.9707 30.2091 61.3050 2.4148 81.8256 0.7196 0.7982 1.9797 2.4641 6.5713 1.1597 7.4058 5.4013 63.0760 3.6420 22.4792 8.9949 4.5249 2.8510 5.5026 1.1093 9.6411 6.5966 23.8865 16.8692 55.1029 14.4151 61.4717 45.6047 35.6442</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">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</array>
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                        <array dataType="xsd:double" id="a1.72" size="3">0.000032652 -0.000016504 -0.000002933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">-0.000012779 0.000012465 0.000002851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">0.000000939 0.000005964 -0.000009565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">-0.000006094 0.000011909 0.000007263</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.881323"
                        y3="-1.299677"
                        z3="-0.00766"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.432113"
                        y3="1.006657"
                        z3="0.032938"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.448868"
                        y3="-1.152097"
                        z3="-0.012867"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.124387"
                        y3="0.300218"
                        z3="0.012646"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.839415"
                        y3="0.447895"
                        z3="0.036144"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.484451"
                        y3="-2.571758"
                        z3="-0.028851"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.733685"
                        y3="2.385115"
                        z3="0.060211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.640107"
                        y3="-2.311789"
                        z3="-0.039746"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.090324"
                        y3="0.967773"
                        z3="0.018146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.134031"
                        y3="1.832409"
                        z3="0.063292"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.660384"
                        y3="-3.721703"
                        z3="-0.055735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.08904"
                        y3="2.792142"
                        z3="0.075225"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.249868"
                        y3="-3.589368"
                        z3="-0.061048"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.427162"
                        y3="0.426594"
                        z3="0.002176"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.549619"
                        y3="1.230879"
                        z3="0.009474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.950753"
                        y3="0.801021"
                        z3="-0.00401"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.351919"
                        y3="-0.569815"
                        z3="-0.020308"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.974423"
                        y3="1.795504"
                        z3="0.000093"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.714342"
                        y3="-0.922978"
                        z3="-0.032208"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.338674"
                        y3="1.441598"
                        z3="-0.011926"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.716933"
                        y3="0.07881"
                        z3="-0.028186"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.651279"
                        y3="-0.287842"
                        z3="0.027129"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.575279"
                        y3="-2.675125"
                        z3="-0.024922"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.940111"
                        y3="3.14105"
                        z3="0.070037"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.45098"
                        y3="-2.253909"
                        z3="-0.044796"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.040435"
                        y3="2.067258"
                        z3="0.037638"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.176932"
                        y3="2.168334"
                        z3="0.075311"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.113086"
                        y3="-4.719354"
                        z3="-0.072692"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.33562"
                        y3="3.859548"
                        z3="0.096458"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.621514"
                        y3="-4.486708"
                        z3="-0.082007"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.551836"
                        y3="-0.659988"
                        z3="-0.016459"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.389642"
                        y3="2.320301"
                        z3="0.027347"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.595358"
                        y3="-1.362116"
                        z3="-0.022963"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.686662"
                        y3="2.854296"
                        z3="0.012863"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.001585"
                        y3="-1.980444"
                        z3="-0.044484"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.105624"
                        y3="2.223948"
                        z3="-0.008357"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.775996"
                        y3="-0.201189"
                        z3="-0.03756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H16/c1-2-9-17(10-3-1)11-8-16-22-20-14-6-4-12-18(20)19-13-5-7-15-21(19)22/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,11,12,13,14,15,18,19,16,6,7,8,9,10,17,1,2,3,4,5/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s7;s8s11;s9s12;s10;s15;s16;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
