<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.18242"
                        y3="-1.23074"
                        z3="-0.65688"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.56328"
                        y3="-0.2881"
                        z3="0.26994"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.89457"
                        y3="-0.7440"
                        z3="0.1215"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.12774"
                        y3="-1.53856"
                        z3="-0.94479"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.27507"
                        y3="0.65153"
                        z3="0.22546"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.62412"
                        y3="-1.5779"
                        z3="-0.63226"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.81972"
                        y3="0.74257"
                        z3="0.34059"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.35561"
                        y3="-0.43357"
                        z3="-0.30228"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0591"
                        y3="-0.29001"
                        z3="-0.08508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.93748"
                        y3="-1.45383"
                        z3="1.47417"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.56822"
                        y3="1.07457"
                        z3="-0.18308"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.19331"
                        y3="1.62438"
                        z3="0.08336"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2431"
                        y3="2.01345"
                        z3="0.9079"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.42067"
                        y3="-0.26667"
                        z3="-0.02858"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.06799"
                        y3="3.02805"
                        z3="-0.19245"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.08642"
                        y3="-0.65178"
                        z3="1.15189"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.16194"
                        y3="0.12485"
                        z3="-1.14952"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.47382"
                        y3="-0.64606"
                        z3="1.21263"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.56065"
                        y3="0.13967"
                        z3="-1.11306"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.20003"
                        y3="-0.24682"
                        z3="0.06994"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.42045"
                        y3="0.09768"
                        z3="-0.83073"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.28981"
                        y3="-1.07513"
                        z3="-1.93836"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.53128"
                        y3="-2.56652"
                        z3="-1.0201"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.06923"
                        y3="-1.86485"
                        z3="-1.55005"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.41528"
                        y3="-2.38553"
                        z3="0.10275"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.45335"
                        y3="-0.85328"
                        z3="2.23243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.45401"
                        y3="-2.41908"
                        z3="1.39955"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.92403"
                        y3="-1.64446"
                        z3="1.84876"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.28292"
                        y3="1.30676"
                        z3="0.62901"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.01686"
                        y3="1.49165"
                        z3="-1.10393"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.03161"
                        y3="2.68818"
                        z3="0.11395"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.94542"
                        y3="2.45437"
                        z3="1.6441"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.68263"
                        y3="1.79097"
                        z3="1.48022"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.43118"
                        y3="3.97101"
                        z3="0.22979"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.81719"
                        y3="3.25004"
                        z3="-0.79903"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.8422"
                        y3="2.64843"
                        z3="-0.8710"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.50502"
                        y3="-0.95539"
                        z3="2.02263"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.64549"
                        y3="0.42275"
                        z3="-2.06237"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.01027"
                        y3="-0.93943"
                        z3="2.11187"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.12087"
                        y3="0.44587"
                        z3="-1.98918"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.4190"
                        y3="-0.03124"
                        z3="-0.39271"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.24411"
                        y3="1.14224"
                        z3="-1.10234"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.27576"
                        y3="-0.57604"
                        z3="-1.67997"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</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/C19H22O2/c1-4-15-16(13-5-7-14(21-3)8-6-13)11-12-19(2)17(15)9-10-18(19)20/h5-9H,4,10-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,21,13,16,17,18,19,12,11,6,4,14,20,7,9,5,8,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1OCCC3CC3C3C3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s3;s8;s5s11;s7;s9;s13;s14;s14;s16;s17;s2s18s19;s2;s4;s4;s6;s6;s10;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s21;s21;/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-20058.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=000194030.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">000194030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 20 21 4 5 8 10 6 22 23 7 12 9 24 25 9 13 11 14 26 27 28 12 29 30 31 15 32 33 16 17 34 35 36 18 37 19 38 20 39 20 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.202 1.3785 1.4474 1.535 1.5304 1.5526 1.5282 1.5363 1.1082 1.1069 1.4627 1.3453 1.5091 1.1102 1.1118 1.3513 1.5065 1.5277 1.481 1.0962 1.0973 1.0972 1.5045 1.1064 1.106 1.0765 1.5287 1.1089 1.1109 1.4089 1.3997 1.0952 1.0958 1.0972 1.3887 1.0901 1.3993 1.0903 1.4116 1.0874 1.3992 1.0841 1.098 1.0936 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">20 4 4 4 5 5 8 3 3 3 6 6 22 3 3 7 4 4 4 9 9 24 5 5 9 1 1 3 6 6 7 3 3 3 26 26 27 8 8 8 12 12 29 5 5 11 7 7 7 15 15 32 9 9 16 13 13 13 34 34 35 14 14 18 14 14 19 16 16 20 17 17 20 2 2 18 2 2 2 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">21 5 8 10 8 10 10 6 22 23 22 23 23 7 12 12 9 24 25 24 25 25 9 13 13 3 11 11 7 14 14 26 27 28 27 28 28 12 29 30 29 30 30 11 31 31 15 32 33 32 33 33 16 17 17 34 35 36 35 36 36 18 37 37 19 38 38 20 39 39 20 40 40 18 19 19 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">117.863 108.4798 112.5809 112.8579 102.5413 112.0113 107.9416 111.1544 109.4665 110.233 109.6472 110.2967 105.9043 117.701 112.0831 129.9728 114.7313 109.1245 109.6905 109.4628 108.0534 105.3604 119.1893 117.5792 123.2174 126.5271 125.5908 107.8812 123.7532 113.6641 122.5714 111.7769 111.1994 110.9143 107.9036 107.0806 107.7697 104.323 110.7523 111.3314 112.5588 112.3548 105.6608 112.2221 127.5259 120.2276 111.5142 110.0612 110.1224 110.051 109.5231 105.3897 119.9852 120.198 119.8139 111.1881 111.6243 111.0445 107.8716 107.5971 107.3218 120.5038 119.5609 119.9353 120.7615 119.7396 119.4989 118.6674 121.8645 119.4682 118.4179 119.9013 121.6807 112.5115 125.6531 121.8355 101.7659 110.3614 110.3623 110.9693 110.9638 111.976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">21 21 20 20 20 5 5 5 8 8 8 10 10 10 4 4 8 8 10 10 4 4 5 5 10 10 4 4 4 5 5 5 8 8 8 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 7 7 4 4 24 24 25 25 5 5 13 13 5 5 5 9 9 9 1 1 1 3 3 3 6 6 7 7 8 8 29 29 30 30 7 7 7 32 32 32 33 33 33 9 9 17 17 9 9 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">18 19 41 42 43 6 22 23 6 22 23 6 22 23 7 12 7 12 7 12 1 11 1 11 1 11 26 27 28 26 27 28 26 27 28 9 24 25 9 24 25 9 24 25 9 13 9 13 11 31 11 31 7 14 7 14 7 14 6 14 6 14 15 32 33 15 32 33 12 29 30 12 29 30 16 17 16 17 5 31 5 31 5 31 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 2 19 2 19 2 18 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">179.9229 -0.0697 -179.9593 62.1872 -62.1116 55.4956 -65.7801 178.1135 168.26 46.9843 -69.1221 -69.2355 169.4887 53.3823 -48.4024 126.4993 -167.6841 7.2175 76.8283 -108.2701 54.2849 -126.024 170.6564 -9.6526 -70.9449 108.7461 177.6785 -61.6563 58.2546 54.8967 175.5619 -64.5272 -57.2564 63.4088 -176.6802 -39.0793 -162.3086 82.7388 82.0905 -41.1388 -156.0914 -161.6604 75.1102 -39.8424 21.9221 -159.3952 -151.9094 26.7734 -1.8592 179.954 172.2478 -5.9389 11.9308 -169.2679 134.9788 -46.22 -110.7738 68.0274 -2.5336 178.7692 178.862 0.1649 -91.2046 31.227 146.9925 87.4208 -150.1477 -34.3821 -171.4706 67.1867 -50.0632 8.8346 -112.508 130.2421 -93.3857 85.9969 85.4316 -95.1858 -4.4879 173.8478 115.6486 -66.0157 -125.2144 53.1213 176.6493 56.1373 -63.5781 54.2119 -66.3001 173.9845 -61.2018 178.2862 58.5708 179.3883 -0.6511 0.0034 179.964 -179.4189 0.6236 -0.0353 -179.9928 0.0264 -179.9672 -179.934 0.0723 0.0357 -179.9675 179.9933 -0.0099 179.9812 -0.0259 -0.0249 179.968 179.9869 -0.005 -0.0098 179.9983</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 12734 LenP2D= 40806.</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= 254 RedAO= T EigKep= 6.76D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 12 out of a maximum of 254</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="123">0.00239 0.00386 0.00400 0.00504 0.00557 0.00620 0.00995 0.01065 0.01155 0.01326 0.01379 0.01655 0.01813 0.01956 0.01977 0.02013 0.02055 0.02082 0.02090 0.02098 0.02107 0.02133 0.02246 0.02456 0.03427 0.03594 0.04268 0.04395 0.04808 0.05284 0.05496 0.05521 0.05567 0.05603 0.05641 0.05652 0.06159 0.06955 0.07673 0.07837 0.08202 0.08547 0.09260 0.09778 0.09835 0.09943 0.10601 0.11652 0.12786 0.13037 0.15261 0.15914 0.15979 0.15984 0.15991 0.15999 0.16000 0.16000 0.16008 0.16018 0.16029 0.16039 0.16108 0.16520 0.16990 0.20192 0.21564 0.22029 0.22498 0.23024 0.23947 0.24286 0.24849 0.25029 0.25348 0.25448 0.25836 0.27015 0.27653 0.27854 0.28323 0.28691 0.29297 0.29637 0.30753 0.31160 0.31441 0.32042 0.32469 0.32590 0.32710 0.32791 0.32901 0.32975 0.33024 0.33423 0.33911 0.33978 0.34005 0.34049 0.34131 0.34186 0.34261 0.34398 0.34542 0.34784 0.34835 0.34946 0.35127 0.35579 0.36275 0.37143 0.39319 0.41340 0.41736 0.44859 0.45333 0.45896 0.48298 0.51103 0.53412 0.55235 0.93549</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.23922320D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00166138 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000092 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="244">2.36710 2.65238 2.76798 2.92151 2.88712 2.92066 2.95221 2.92198 2.09198 2.08881 2.77875 2.59357 2.89641 2.09370 2.09889 2.61863 2.88662 2.91924 2.82826 2.08830 2.08830 2.08541 2.86626 2.09971 2.09290 2.06723 2.93736 2.09152 2.08295 2.69544 2.68107 2.08963 2.08702 2.08791 2.65515 2.07115 2.67015 2.07226 2.67961 2.06800 2.67725 2.06780 2.07832 2.09301 2.09295 2.05013 1.90602 2.00713 1.94218 1.79164 1.95005 1.86228 1.91243 1.90131 1.93162 1.91093 1.93242 1.87448 2.08572 1.94224 2.25465 2.00379 1.90710 1.92682 1.89863 1.89376 1.82506 2.07767 2.05286 2.14878 2.19440 2.19837 1.89038 2.13359 2.00201 2.14755 1.93946 1.91901 1.93043 1.89445 1.87742 1.90199 1.79571 1.90974 1.93154 1.98996 1.98916 1.84821 1.96048 2.18712 2.13403 1.95284 1.91249 1.93368 1.91052 1.88751 1.86450 2.11303 2.11999 2.04921 1.93367 1.94641 1.92443 1.88879 1.88618 1.88241 2.12127 2.07869 2.08290 2.12765 2.08464 2.07058 2.09314 2.11929 2.07073 2.08403 2.08403 2.11512 2.01445 2.17783 2.09089 1.83505 1.94300 1.94329 1.91447 1.91455 1.91208 3.13949 0.00309 -3.13963 1.07169 -1.06752 0.99974 -1.09043 3.13565 3.00221 0.91204 -1.14507 -1.16111 3.03191 0.97480 -0.75578 2.35248 -2.89331 0.21495 1.40043 -1.77450 0.80359 -2.34709 2.87130 -0.27938 -1.35914 1.77337 3.13533 -1.05005 1.05136 0.99970 3.09750 -1.08427 -0.94555 1.15225 -3.02952 -0.76695 -2.90507 1.38016 1.31731 -0.82081 -2.81876 -2.90238 1.24268 -0.75527 0.20964 -3.02362 -2.89188 0.15805 -0.06662 3.13394 3.03754 -0.04509 0.22838 -2.92253 2.37106 -0.77985 -1.93635 1.19592 0.07181 -3.05968 -2.97280 0.17890 -1.48466 0.63772 2.69070 1.56124 -2.59956 -0.54659 -2.90588 1.25572 -0.77442 0.24482 -1.87676 2.37628 -2.09378 0.99971 1.03841 -2.15128 -0.11284 2.97184 1.95331 -1.24519 -2.20492 0.87977 3.09412 0.98904 -1.10176 0.97060 -1.13448 3.05790 -1.05463 3.12347 1.03267 3.10464 -0.00948 0.00926 -3.10486 -3.11502 0.05411 -0.01984 -3.13390 0.00514 -3.12987 3.11920 -0.01581 0.01579 -3.12405 3.13007 -0.00978 3.13696 -0.00955 -0.01103 3.12564 3.13551 -0.00068 -0.00786 3.13914</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000027 0.000007 0.009478 0.001661</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.536486e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 20 21 4 5 8 10 6 22 23 7 12 9 24 25 9 13 11 14 26 27 28 12 29 30 31 15 32 33 16 17 34 35 36 18 37 19 38 20 39 20 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2526 1.4036 1.4648 1.546 1.5278 1.5455 1.5622 1.5462 1.107 1.1054 1.4705 1.3725 1.5327 1.1079 1.1107 1.3857 1.5275 1.5448 1.4967 1.1051 1.1051 1.1036 1.5168 1.1111 1.1075 1.0939 1.5544 1.1068 1.1023 1.4264 1.4188 1.1058 1.1044 1.1049 1.405 1.096 1.413 1.0966 1.418 1.0943 1.4167 1.0942 1.0998 1.1076 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">20 4 4 4 5 5 8 3 3 3 6 6 22 3 3 7 4 4 4 9 9 24 5 5 9 1 1 3 6 6 7 3 3 3 26 26 27 8 8 8 12 12 29 5 5 11 7 7 7 15 15 32 9 9 16 13 13 13 34 34 35 14 14 18 14 14 19 16 16 20 17 17 20 2 2 18 2 2 2 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">21 5 8 10 8 10 10 6 22 23 22 23 23 7 12 12 9 24 25 24 25 25 9 13 13 3 11 11 7 14 14 26 27 28 27 28 28 12 29 30 29 30 30 11 31 31 15 32 33 32 33 33 16 17 17 34 35 36 35 36 36 18 37 37 19 38 38 20 39 39 20 40 40 18 19 19 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">117.4638 109.2069 115.0001 111.279 102.6531 111.7295 106.7009 109.5743 108.9371 110.6737 109.4882 110.7193 107.3996 119.5027 111.2821 129.1818 114.8087 109.2687 110.3987 108.7836 108.5047 104.568 119.0414 117.62 123.1158 125.73 125.9571 108.3107 122.2458 114.7066 123.0453 111.1226 109.9512 110.6053 108.5442 107.5682 108.9761 102.8868 109.4199 110.6691 114.0161 113.9707 105.8946 112.3272 125.3126 122.2712 111.8896 109.5777 110.7919 109.4644 108.1464 106.8282 121.0678 121.4663 117.4113 110.7911 111.5213 110.2619 108.2195 108.0704 107.8543 121.5399 119.1002 119.3415 121.9053 119.4409 118.6355 119.9283 121.4264 118.6443 119.4062 119.4062 121.1875 115.4196 124.7805 119.7992 105.1405 111.3259 111.3422 109.6913 109.6958 109.5543</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">21 21 20 20 20 5 5 5 8 8 8 10 10 10 4 4 8 8 10 10 4 4 5 5 10 10 4 4 4 5 5 5 8 8 8 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 7 7 4 4 24 24 25 25 5 5 13 13 5 5 5 9 9 9 1 1 1 3 3 3 6 6 7 7 8 8 29 29 30 30 7 7 7 32 32 32 33 33 33 9 9 17 17 9 9 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">18 19 41 42 43 6 22 23 6 22 23 6 22 23 7 12 7 12 7 12 1 11 1 11 1 11 26 27 28 26 27 28 26 27 28 9 24 25 9 24 25 9 24 25 9 13 9 13 11 31 11 31 7 14 7 14 7 14 6 14 6 14 15 32 33 15 32 33 12 29 30 12 29 30 16 17 16 17 5 31 5 31 5 31 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 2 19 2 19 2 18 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">179.8793 0.1771 -179.8874 61.4035 -61.1644 57.2811 -62.4768 179.6595 172.014 52.2562 -65.6076 -66.5266 173.7155 55.8518 -43.3028 134.787 -165.7742 12.3156 80.2386 -101.6716 46.0424 -134.4782 164.5133 -16.0073 -77.8731 101.6064 179.6411 -60.1636 60.2382 57.2786 177.4739 -62.1243 -54.1761 66.0192 -173.5789 -43.9431 -166.4483 79.0775 75.4766 -47.0287 -161.5028 -166.2943 71.2005 -43.2737 12.0112 -173.2406 -165.6923 9.0558 -3.8172 179.5616 174.038 -2.5833 13.0854 -167.4485 135.8519 -44.6821 -110.9449 68.5212 4.1145 -175.3068 -170.3287 10.2499 -85.065 36.5387 154.1656 89.4524 -148.944 -31.3171 -166.4948 71.9477 -44.3712 14.0272 -107.5303 136.1509 -119.9646 57.2794 59.4967 -123.2594 -6.4652 170.2741 111.9166 -71.344 -126.3324 50.407 177.2802 56.6679 -63.1264 55.6114 -65.001 175.2048 -60.4258 178.9618 59.1675 177.8828 -0.5431 0.5308 -177.8951 -178.4773 3.1002 -1.1365 -179.5591 0.2945 -179.3282 178.7168 -0.9059 0.9049 -178.9951 179.3398 -0.5602 179.7348 -0.5472 -0.6321 179.086 179.6512 -0.0388 -0.4506</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.182423"
                                 y3="-1.230736"
                                 z3="-0.656879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.563278"
                                 y3="-0.288098"
                                 z3="0.269938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.894573"
                                 y3="-0.744001"
                                 z3="0.121498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.127738"
                                 y3="-1.538558"
                                 z3="-0.944793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.27507"
                                 y3="0.651528"
                                 z3="0.225462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.624116"
                                 y3="-1.577903"
                                 z3="-0.632259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.819722"
                                 y3="0.742565"
                                 z3="0.340586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.355613"
                                 y3="-0.433565"
                                 z3="-0.302282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.059102"
                                 y3="-0.290013"
                                 z3="-0.085078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.937477"
                                 y3="-1.453833"
                                 z3="1.47417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.56822"
                                 y3="1.074574"
                                 z3="-0.183076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.19331"
                                 y3="1.624375"
                                 z3="0.083364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.243096"
                                 y3="2.013451"
                                 z3="0.907898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.420667"
                                 y3="-0.26667"
                                 z3="-0.028584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.067986"
                                 y3="3.028045"
                                 z3="-0.192447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.086417"
                                 y3="-0.651776"
                                 z3="1.151886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.161939"
                                 y3="0.124852"
                                 z3="-1.149516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.47382"
                                 y3="-0.646062"
                                 z3="1.212633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.560645"
                                 y3="0.139666"
                                 z3="-1.113056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.200025"
                                 y3="-0.246815"
                                 z3="0.06994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.420451"
                                 y3="0.097675"
                                 z3="-0.830733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.289807"
                                 y3="-1.075131"
                                 z3="-1.938362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.531281"
                                 y3="-2.56652"
                                 z3="-1.020102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.069234"
                                 y3="-1.864845"
                                 z3="-1.550046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.415281"
                                 y3="-2.38553"
                                 z3="0.102753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.453354"
                                 y3="-0.853282"
                                 z3="2.232432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.454007"
                                 y3="-2.419084"
                                 z3="1.399554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.924025"
                                 y3="-1.644462"
                                 z3="1.848755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.282917"
                                 y3="1.306758"
                                 z3="0.629005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.016862"
                                 y3="1.491649"
                                 z3="-1.103928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.031609"
                                 y3="2.688184"
                                 z3="0.113954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.945417"
                                 y3="2.454368"
                                 z3="1.644098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.682626"
                                 y3="1.790966"
                                 z3="1.480222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.431175"
                                 y3="3.971005"
                                 z3="0.22979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.817193"
                                 y3="3.250036"
                                 z3="-0.799034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.842202"
                                 y3="2.648428"
                                 z3="-0.871002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.505016"
                                 y3="-0.955386"
                                 z3="2.022625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.645492"
                                 y3="0.42275"
                                 z3="-2.062373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.010269"
                                 y3="-0.939426"
                                 z3="2.111872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.120868"
                                 y3="0.44587"
                                 z3="-1.989175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.419002"
                                 y3="-0.031243"
                                 z3="-0.392705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.244112"
                                 y3="1.142238"
                                 z3="-1.10234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.275755"
                                 y3="-0.576042"
                                 z3="-1.679968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22O2/c1-4-15-16(13-5-7-14(21-3)8-6-13)11-12-19(2)17(15)9-10-18(19)20/h5-9H,4,10-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,21,13,16,17,18,19,12,11,6,4,14,20,7,9,5,8,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1OCCC3CC3C3C3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s3;s8;s5s11;s7;s9;s13;s14;s14;s16;s17;s2s18s19;s2;s4;s4;s6;s6;s10;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 10.826710 0.000000 2.465165 8.471430 0.000000 3.083626 7.886124 1.535035 0.000000 3.574094 7.894591 1.530390 2.487505 0.000000 4.571575 6.384466 2.533479 1.536263 2.903738 0.000000 4.891014 6.466061 2.561813 2.926880 1.462730 2.523739 0.000000 1.202013 9.936448 1.552610 2.568513 2.405119 3.916946 3.781413 0.000000 5.240261 5.633578 2.879006 2.564611 2.427643 1.509075 1.351277 4.304392 0.000000 3.103373 8.664407 1.528209 2.552300 2.535863 3.131146 3.254852 2.491553 3.474302 0.000000 2.432322 10.232759 2.490196 3.655766 2.367363 4.774239 3.799433 1.527709 4.712096 3.434913 0.000000 3.557554 8.964943 2.387447 3.492377 1.345284 4.167428 2.545127 2.394742 3.676481 3.387500 1.504543 0.000000 6.113119 6.278384 3.905419 4.427314 2.539581 3.926205 1.506483 4.936114 2.515115 4.427461 4.558334 3.087879 0.000000 6.702610 4.153408 4.344153 3.879216 3.816556 2.502977 2.484791 5.785169 1.481031 4.760362 6.139183 4.987722 2.973896 0.000000 6.776408 6.434970 4.806625 5.122606 3.363390 4.678375 2.509097 5.618099 3.322226 5.647800 5.030958 3.561238 1.528703 3.565353 0.000000 7.512846 3.605365 5.087285 4.789734 4.645367 3.374592 3.323859 6.607721 2.502839 5.097713 7.003328 5.847916 3.548182 1.408914 4.407083 0.000000 7.484649 3.708704 5.285707 4.605450 4.674933 3.305909 3.390026 6.596068 2.497632 5.948110 6.865203 5.696249 3.685641 1.399736 3.705287 2.430083 0.000000 8.875103 2.320053 6.461934 6.068648 5.975616 4.589666 4.596004 7.977477 3.780524 6.467273 8.341642 7.133075 4.580539 2.428991 5.203174 1.388744 2.809820 0.000000 8.861565 2.471071 6.631352 5.933165 6.009093 4.549004 4.654479 7.978289 3.787338 7.173463 8.235130 7.017955 4.697209 2.433248 4.624816 2.815971 1.399260 2.456367 0.000000 9.461855 1.378464 7.112185 6.537497 6.538965 5.053436 5.123474 8.565767 4.262166 7.373784 8.870863 7.626463 5.054928 2.781175 5.278949 2.408722 2.403956 1.411566 1.399162 0.000000 11.679965 1.447426 9.401321 8.704126 8.776924 7.243817 7.362607 10.802085 6.533828 9.761689 11.051004 9.777054 7.148139 5.076813 7.024834 4.824552 4.270514 3.662120 2.874015 2.420780 0.000000 3.167592 8.195545 2.172191 1.108246 2.768339 2.175594 3.264778 2.712180 3.004516 3.494033 3.590742 3.491565 4.672212 4.250703 5.044151 5.374030 4.677636 6.582725 6.031969 6.843778 8.858381 0.000000 2.990786 8.507485 2.181011 1.106898 3.460189 2.182903 3.966226 2.897059 3.488327 2.761243 4.255267 4.384007 5.470750 4.678708 6.224175 5.450405 5.411704 6.688386 6.666607 7.202757 9.341697 1.767980 0.000000 5.229201 6.125656 3.468846 2.170307 3.788176 1.110208 3.307009 4.688126 2.150890 4.188273 5.545238 4.960094 4.594877 2.662483 5.079594 3.663169 3.016198 4.655218 4.169538 4.844476 6.817984 2.388594 2.614357 0.000000 4.963490 6.338008 2.973526 2.178812 3.563368 1.111808 3.163086 4.415930 2.133855 3.018330 5.413032 4.878233 4.475370 2.806692 5.443113 3.219484 3.809496 4.402578 4.864442 5.086868 7.332458 3.065476 2.402294 1.767090 0.000000 3.388255 9.245024 2.186372 3.510216 2.771414 4.090980 3.614115 2.723051 4.148382 1.096244 3.285458 3.290122 4.503144 5.404849 5.774476 5.647765 6.627657 7.004903 7.834183 7.976113 10.381682 4.335733 3.790037 5.175197 4.014126 0.000000 2.937432 9.334268 2.179976 2.833775 3.492426 3.583871 4.249341 2.766121 4.273459 1.097306 3.993975 4.260268 5.495365 5.516784 6.679080 5.820740 6.671448 7.153554 7.878182 8.066649 10.431355 3.781964 2.593819 4.523716 3.304039 1.773534 0.000000 4.131166 7.771235 2.176284 2.802967 2.833705 2.801718 3.031824 3.464946 3.008684 1.097150 4.302704 3.925937 4.134134 4.075497 5.474206 4.189833 5.367979 5.526136 6.483598 6.528521 8.935602 3.847101 3.073970 3.878230 2.423636 1.764092 1.772757 0.000000 2.846484 10.968703 3.188630 4.530763 3.104725 5.622854 4.507950 2.180805 5.508887 3.719712 1.106425 2.182902 5.096763 6.917090 5.680649 7.643059 7.745058 8.990805 9.088755 9.625608 11.855865 4.606894 5.029248 6.479955 6.132195 3.253314 4.221440 4.634614 0.000000 2.763810 10.816394 3.317214 4.189811 3.160776 5.379669 4.501525 2.187770 5.365795 4.432414 1.105984 2.180051 5.206588 6.759425 5.389526 7.754969 7.307900 9.056928 8.683408 9.452578 11.525187 3.836857 4.759609 5.995340 6.137031 4.367443 4.899364 5.302751 1.762960 0.000000 4.536311 9.096959 3.434928 4.450087 2.175489 4.955033 2.954529 3.416366 4.212490 4.360660 2.247918 1.076463 2.976813 5.345488 3.133189 6.198937 5.927897 7.392219 7.173445 7.804658 9.846045 4.350266 5.398919 5.681077 5.708579 4.148228 5.283500 4.796676 2.691097 2.618427 0.000000 6.068501 7.195314 4.043153 4.903437 2.651554 4.641578 2.155275 4.874217 3.362623 4.389899 4.285685 2.859686 1.108897 3.974955 2.174624 4.368343 4.783993 5.415578 5.767524 6.020792 8.120025 5.205648 5.901037 5.442964 5.106995 4.192426 5.486653 4.219001 4.600144 5.005511 2.597731 0.000000 6.935177 5.441329 4.590048 4.986439 3.408916 4.185622 2.157537 5.788757 2.707545 4.861471 5.554382 4.123329 1.110863 2.656137 2.169324 2.836445 3.446712 3.715033 4.211280 4.302737 6.413297 5.360652 5.963933 4.807574 4.532763 4.966306 5.902776 4.328119 6.045389 6.265109 4.057983 1.765639 0.000000 7.704335 6.669337 5.770928 6.187323 4.282839 5.713768 3.464079 6.526613 4.300673 6.505779 5.792557 4.320301 2.178644 4.359328 1.095155 4.996018 4.437445 5.616135 5.126010 5.658603 7.211021 6.129283 7.285438 6.121713 6.413904 6.509523 7.569427 6.300911 6.317312 6.132464 3.694580 2.489068 2.525743 0.000000 6.257217 7.373704 4.595130 4.966831 3.150752 4.834676 2.754297 5.131871 3.690038 5.638213 4.379754 3.011201 2.184570 4.238966 1.095796 5.240341 4.331840 6.135078 5.379449 6.177019 7.894421 4.708899 6.067890 5.223549 5.721395 5.742504 6.627631 5.673797 5.075265 4.563124 2.460257 2.572630 3.094083 1.771072 0.000000 7.168673 5.675693 5.143648 5.133891 3.860988 4.479839 2.803971 6.069547 3.172453 6.050979 5.676524 4.271400 2.178429 3.089027 1.097249 4.065894 2.861418 4.703256 3.707076 4.532414 6.133908 4.981328 6.212753 4.654186 5.279223 6.351777 7.020863 5.786017 6.447262 5.976707 3.997265 3.091758 2.507780 1.769151 1.766551 0.000000 7.209535 4.470646 4.797432 4.726792 4.483416 3.459644 3.334171 6.326489 2.707692 4.503887 6.772743 5.700015 3.621119 2.165387 4.779050 1.090134 3.414812 2.151269 3.906052 3.402664 5.780319 5.486751 5.305246 4.008660 3.069000 4.963857 5.207930 3.501911 7.289411 7.635326 6.123691 4.215961 2.917700 5.351329 5.571354 4.669034 0.000000 7.164486 4.614545 5.171343 4.396928 4.545034 3.346485 3.457423 6.312247 2.706172 6.085417 6.524327 5.427900 3.862590 2.159200 3.573893 3.417672 1.090307 3.900103 2.156189 3.394218 4.941947 4.212553 5.240944 2.904454 4.101340 6.787624 6.787183 5.684342 7.485174 6.815286 5.634169 4.957641 3.917793 4.395303 3.956563 2.649204 4.313491 0.000000 9.605021 2.495754 7.188645 6.883116 6.752419 5.423600 5.412519 8.721927 4.669915 6.995888 9.105683 7.910719 5.316028 3.426396 6.049158 2.169222 3.896879 1.087415 3.430271 2.164533 3.942522 7.490912 7.432938 5.559531 5.070825 7.465094 7.642788 5.981818 9.675099 9.886384 8.169411 6.024573 4.350544 6.361170 7.023486 5.639759 2.506893 4.987185 0.000000 9.546583 2.779001 7.422072 6.638808 6.771627 5.334018 5.470397 8.687332 4.651802 8.088502 8.897051 7.692951 5.467588 3.412142 5.130469 3.900010 2.155338 3.444207 1.084064 2.173944 2.598328 6.588838 7.366457 4.805122 5.741919 8.768044 8.778962 7.459218 9.799345 9.239882 7.785181 6.549960 5.066311 5.564550 5.802088 4.105024 4.990064 2.476566 4.330111 0.000000 12.661141 1.987154 10.350954 9.680756 9.737728 8.193979 8.307410 11.781833 7.488901 10.619117 12.039945 10.751227 8.036174 6.013986 7.964721 5.586348 5.313552 4.303437 3.928745 3.259191 1.097995 9.886341 10.287341 7.795846 8.195373 11.214955 11.275473 9.742627 12.812997 12.548934 10.810516 8.960487 7.225446 8.076832 8.875066 7.117844 6.454695 6.027215 4.326334 3.695138 0.000000 11.678833 2.095839 9.411229 8.792005 8.635990 7.402209 7.220770 10.746042 6.543445 9.883297 10.851550 9.523827 6.847185 5.138443 6.521404 5.058305 4.207307 4.028850 2.864657 2.735325 1.093608 8.856830 9.527286 7.007234 7.631835 10.447184 10.629958 9.121026 11.657488 11.266394 9.482000 7.807300 6.166085 6.600510 7.375421 5.612732 6.051815 4.752540 4.433344 2.404074 1.805826 0.000000 11.522377 2.095869 9.347107 8.490325 8.846140 7.050506 7.494475 10.721208 6.538800 9.777666 11.070547 9.879998 7.476493 5.137573 7.330659 5.057241 4.206675 4.027764 2.864516 2.734817 1.093632 8.583980 9.053249 6.475861 7.156976 10.489962 10.370561 8.990539 11.936465 11.494797 10.024986 8.507533 6.846358 7.647348 8.107085 6.369861 6.050872 4.752174 4.431989 2.404881 1.805787 1.813048 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8228683 0.1462049 0.1363957</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-9.91106 -9.90494 -9.90431 -9.90338 -9.90271 -9.90113 -9.90063 -9.89996 -9.89949 -9.89887 -9.89755 -9.89404 -9.89370 -9.88846 -9.88452 -9.87580 -0.98231 -0.98068 -0.79995 -0.78456 -0.74362 -0.71791 -0.69738 -0.68614 -0.67284 -0.65094 -0.64197 -0.61343 -0.59138 -0.56675 -0.55776 -0.54032 -0.53506 -0.50594 -0.48284 -0.46648 -0.44907 -0.43692 -0.43031 -0.42292 -0.42193 -0.41143 -0.40388 -0.40157 -0.38650 -0.38267 -0.37889 -0.37554 -0.37204 -0.36031 -0.35504 -0.35075 -0.34715 -0.34279 -0.33566 -0.33209 -0.32171 -0.31798 -0.31703 -0.31129 -0.29655 -0.29424 -0.28515 -0.28054 -0.27749 -0.26328 -0.23929 -0.23085 -0.19381 -0.19074 -0.18434</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.05365 -0.04569 -0.03808 -0.02151 0.03404 0.04942 0.07949 0.08500 0.09152 0.09799 0.10203 0.10323 0.10737 0.12130 0.12513 0.12974 0.13627 0.14196 0.14462 0.14874 0.15307 0.15640 0.15874 0.16372 0.16502 0.16907 0.17450 0.17688 0.17902 0.18121 0.18484 0.19251 0.19511 0.19848 0.20432 0.20592 0.21187 0.21368 0.22186 0.22429 0.22803 0.23291 0.23942 0.25282 0.26382 0.27677 0.27697 0.28346 0.28693 0.29239 0.29634 0.29879 0.30366 0.30808 0.31217 0.32287 0.33136 0.33353 0.34186 0.35127 0.36073 0.36249 0.37050 0.37982 0.38456 0.38775 0.39323 0.40032 0.40222 0.41077 0.41756 0.41939 0.42701 0.43766 0.44054 0.44665 0.45318 0.45914 0.47124 0.47205 0.48140 0.49360 0.50590 0.51012 0.51990 0.52427 0.53746 0.54500 0.55547 0.55698 0.57547 0.58159 0.58883 0.59411 0.59888 0.61453 0.62671 0.64262 0.65542 0.66708 0.67453 0.68506 0.69651 0.73261 0.74307 0.74851 0.76547 0.78411 0.79211 0.80726 0.82258 0.83850 0.85483 0.87938 0.88688 0.90621 0.91376 0.92248 0.94414 0.96807 0.97363 0.98163 0.98772 0.99669 1.02616 1.02976 1.04600 1.05203 1.05975 1.06892 1.09252 1.10439 1.11590 1.12112 1.13552 1.14390 1.15016 1.15860 1.16551 1.17849 1.19145 1.20210 1.22006 1.23051 1.24208 1.26678 1.28183 1.29852 1.31418 1.32960 1.38521 1.41496 1.43182 1.48784 1.53108 1.72685 1.80327 22.31754 22.44727 22.51304 22.51866 22.55989 22.58085 22.58633 22.60768 22.62426 22.62784 22.66919 22.68003 22.69353 22.71087 22.72883 22.73815 22.77160 22.81029 22.83282 41.56191 41.56986</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3273 1.9159 -0.6357</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8918</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.6445 -124.8878 -119.6350</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.4692 -13.9683 -3.0731</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.2554 -0.4987 4.7541 -7.4692 -13.9683 -3.0731</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">219.0844 -6.6251 3.1301 -3.9893 78.2117 -26.0097 12.8237 -7.2720 6.3718 4.4922</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8291.1749 -1354.2338 -643.0338 -297.1754 -438.9108 -42.0302 3.9958 77.7527 -13.5476 -1706.2105 -1464.3749 -341.2930 -71.7031 15.1493 -22.4173</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.175512"
                                 y3="-1.160053"
                                 z3="-0.916873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.700116"
                                 y3="-0.190956"
                                 z3="0.405917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.888896"
                                 y3="-0.737785"
                                 z3="-0.015812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.094234"
                                 y3="-1.353697"
                                 z3="-1.190236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.303496"
                                 y3="0.631991"
                                 z3="0.323569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.598264"
                                 y3="-1.447743"
                                 z3="-0.810619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.843964"
                                 y3="0.802548"
                                 z3="0.377533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.365728"
                                 y3="-0.406662"
                                 z3="-0.328915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.030375"
                                 y3="-0.202553"
                                 z3="-0.120531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.894979"
                                 y3="-1.687598"
                                 z3="1.224518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.673299"
                                 y3="1.004681"
                                 z3="0.218718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.292828"
                                 y3="1.566808"
                                 z3="0.499577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.305497"
                                 y3="2.143265"
                                 z3="0.873409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.462484"
                                 y3="-0.16948"
                                 z3="-0.019325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.226155"
                                 y3="3.194215"
                                 z3="-0.269092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.113116"
                                 y3="-0.107768"
                                 z3="1.248505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.285022"
                                 y3="-0.256208"
                                 z3="-1.172055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.513896"
                                 y3="-0.120488"
                                 z3="1.357135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.695307"
                                 y3="-0.257686"
                                 z3="-1.084756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.31353"
                                 y3="-0.189797"
                                 z3="0.188173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.568715"
                                 y3="-0.264073"
                                 z3="-0.771235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.209299"
                                 y3="-0.706075"
                                 z3="-2.08066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.494585"
                                 y3="-2.350119"
                                 z3="-1.452274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.002175"
                                 y3="-1.653914"
                                 z3="-1.721497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.419708"
                                 y3="-2.326384"
                                 z3="-0.155087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.458189"
                                 y3="-1.242117"
                                 z3="2.064483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.364621"
                                 y3="-2.651946"
                                 z3="0.958681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.865597"
                                 y3="-1.874486"
                                 z3="1.575621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.318493"
                                 y3="0.919013"
                                 z3="1.119254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.256668"
                                 y3="1.591175"
                                 z3="-0.517687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.131212"
                                 y3="2.618023"
                                 z3="0.755529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.954992"
                                 y3="2.527155"
                                 z3="1.683195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.703113"
                                 y3="2.025418"
                                 z3="1.3021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.119281"
                                 y3="4.170403"
                                 z3="0.118845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.208216"
                                 y3="3.342523"
                                 z3="-0.752076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.486498"
                                 y3="2.862345"
                                 z3="-1.04545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.504097"
                                 y3="-0.075381"
                                 z3="2.159152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.819861"
                                 y3="-0.29809"
                                 z3="-2.164218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.011002"
                                 y3="-0.083996"
                                 z3="2.331366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.290302"
                                 y3="-0.309583"
                                 z3="-2.001616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.593796"
                                 y3="-0.253939"
                                 z3="-0.37291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.418554"
                                 y3="0.607928"
                                 z3="-1.437403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.39859"
                                 y3="-1.19891"
                                 z3="-1.340256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22O2/c1-4-15-16(13-5-7-14(21-3)8-6-13)11-12-19(2)17(15)9-10-18(19)20/h5-9H,4,10-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,21,13,16,17,18,19,12,11,6,4,14,20,7,9,5,8,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1OCCC3CC3C3C3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s3;s8;s5s11;s7;s9;s13;s14;s14;s16;s17;s2s18s19;s2;s4;s4;s6;s6;s10;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 10.998554 0.000000 2.493758 8.616728 0.000000 3.099435 8.040620 1.545997 0.000000 3.605356 8.046230 1.527796 2.505664 0.000000 4.587510 6.536747 2.526411 1.546247 2.918816 0.000000 4.928447 6.619127 2.590192 2.944565 1.470454 2.556537 0.000000 1.252614 10.094935 1.545544 2.607380 2.399445 3.938232 3.789997 0.000000 5.293713 5.754634 2.910083 2.594015 2.461862 1.532716 1.385721 4.345154 0.000000 3.172490 8.762745 1.562242 2.565875 2.557744 3.078021 3.335397 2.493402 3.495779 0.000000 2.495568 10.443770 2.505052 3.768113 2.401220 4.866192 3.837953 1.544795 4.809288 3.379708 0.000000 3.603692 9.163599 2.395817 3.580704 1.372458 4.250271 2.568253 2.394179 3.762814 3.357824 1.516762 0.000000 6.150940 6.460226 3.970531 4.436998 2.564814 3.977059 1.527535 4.942993 2.562512 4.637262 4.560996 3.065322 0.000000 6.771249 4.258969 4.388336 3.927295 3.865557 2.550840 2.534173 5.841245 1.496651 4.779048 6.251651 5.088904 3.044917 0.000000 6.623851 6.858259 4.755520 5.002173 3.351356 4.688229 2.553407 5.486890 3.405648 5.760694 4.980874 3.555811 1.554382 3.772046 0.000000 7.675953 3.685573 5.197648 5.020119 4.572659 3.658840 3.214279 6.674804 2.545152 5.251424 6.953663 5.708707 3.325287 1.426367 4.321850 0.000000 7.519416 3.762595 5.323368 4.514720 4.907166 3.140657 3.648663 6.705668 2.543550 5.884288 7.207102 6.101652 4.080708 1.418759 4.361969 2.431192 0.000000 9.041992 2.385234 6.577370 6.281802 5.956218 4.834318 4.560983 8.063072 3.840845 6.599023 8.342192 7.064975 4.466132 2.470898 5.255460 1.405044 2.815201 0.000000 8.918176 2.499164 6.687665 5.893314 6.225796 4.463870 4.885423 8.097763 3.848828 7.128061 8.563070 7.394114 5.060179 2.475565 5.287607 2.823103 1.412985 2.452462 0.000000 9.602314 1.403579 7.226123 6.656885 6.669235 5.167760 5.255507 8.697352 4.354879 7.435053 9.065915 7.812767 5.219975 2.858660 5.680614 2.443943 2.443251 1.417989 1.416742 0.000000 11.779255 1.464752 9.499552 8.741255 8.984301 7.264174 7.576620 10.944315 6.631380 9.776040 11.356612 10.110249 7.466922 5.162163 7.640823 4.894502 4.302412 3.725923 2.890470 2.451906 0.000000 3.218527 8.307060 2.174041 1.107027 2.753109 2.181400 3.191049 2.794359 2.973777 3.515359 3.779567 3.605226 4.524348 4.244882 4.735705 5.488586 4.607262 6.701963 6.004768 6.925420 8.886140 0.000000 2.981657 8.675713 2.195114 1.105352 3.476078 2.195914 4.001506 2.922351 3.529577 2.786479 4.335170 4.448509 5.512841 4.739929 6.106173 5.792518 5.225670 6.997563 6.544319 7.328608 9.325171 1.783014 0.000000 5.258777 6.259573 3.475890 2.179239 3.834545 1.107938 3.338973 4.747159 2.161096 4.128977 5.714190 5.112203 4.609133 2.691869 5.065966 3.960547 2.736190 4.918550 4.003281 4.941234 6.783160 2.428743 2.601786 0.000000 4.955634 6.505922 2.939376 2.195835 3.539738 1.110682 3.202169 4.391653 2.159498 2.904878 5.415603 4.882657 4.587876 2.865887 5.525167 3.647948 3.554633 4.756683 4.698632 5.204457 7.312375 3.088020 2.447115 1.755047 0.000000 3.441572 9.366447 2.214966 3.530725 2.806488 4.060501 3.722986 2.692576 4.195818 1.105080 3.151419 3.219679 4.776916 5.450304 5.964282 5.743867 6.665708 7.097067 7.877773 8.063965 10.465977 4.362256 3.811008 5.142689 3.915927 0.000000 3.003793 9.409117 2.199991 2.813748 3.509073 3.497608 4.315665 2.775143 4.275678 1.105079 3.953619 4.244268 5.688546 5.515439 6.747962 6.046688 6.496003 7.340371 7.729857 8.099992 10.361743 3.789298 2.580846 4.414234 3.165277 1.794205 0.000000 4.204578 7.838526 2.207236 2.823732 2.835810 2.735395 3.105746 3.468778 3.006714 1.103552 4.244288 3.877804 4.366844 4.065343 5.637594 4.365598 5.234136 5.662437 6.373013 6.553228 8.901617 3.853791 3.128898 3.793676 2.300033 1.781916 1.797813 0.000000 2.913550 11.097325 3.152189 4.571083 3.131406 5.621966 4.537083 2.182286 5.546095 3.560748 1.111116 2.215165 5.166175 6.961525 5.747692 7.503319 8.027745 8.896530 9.353655 9.740239 12.094601 4.748416 5.027369 6.553859 6.012873 3.004109 4.073714 4.464796 0.000000 2.781221 11.139127 3.358911 4.373281 3.216982 5.569700 4.571139 2.195624 5.539796 4.400365 1.107514 2.211806 5.172432 6.963855 5.285603 7.766567 7.792183 9.130584 9.158478 9.760062 11.972716 4.123919 4.902689 6.292016 6.234976 4.234345 4.874790 5.281298 1.770650 0.000000 4.609766 9.273885 3.451830 4.542673 2.194544 5.039751 2.944543 3.442204 4.282326 4.337526 2.295445 1.093931 2.867744 5.428868 3.133879 5.930931 6.427470 7.212408 7.632673 7.976837 10.233576 4.465816 5.473767 5.846022 5.712147 4.089126 5.279045 4.738878 2.793408 2.681988 0.000000 6.178077 7.301372 4.157697 4.961400 2.694196 4.705972 2.165953 4.928385 3.399948 4.662411 4.276496 2.790823 1.106783 4.001825 2.188058 4.067563 5.137826 5.204546 6.086228 6.113448 8.391744 5.117974 5.999110 5.475503 5.217533 4.540791 5.757979 4.496134 4.684473 4.921824 2.367436 0.000000 7.044806 5.539450 4.719609 5.045325 3.455265 4.268490 2.178000 5.853919 2.743308 5.170954 5.578658 4.101452 1.102251 2.672150 2.167549 2.557629 3.718830 3.536728 4.456778 4.379855 6.629162 5.233188 6.079241 4.814255 4.724648 5.345507 6.208230 4.677855 6.125137 6.246534 3.918158 1.773777 0.000000 7.584280 7.088694 5.758262 6.093359 4.293264 5.739541 3.512437 6.423808 4.382059 6.680154 5.744614 4.308846 2.204335 4.545093 1.105786 4.853273 5.094285 5.609681 5.817610 6.050445 7.877311 5.834393 7.198467 6.109360 6.524859 6.773416 7.706318 6.527068 6.414183 5.996534 3.657999 2.510282 2.518315 0.000000 6.003314 7.845474 4.473890 4.799114 3.115066 4.829297 2.803600 4.919892 3.788631 5.661644 4.291241 3.010882 2.212538 4.472552 1.104405 5.190191 5.032888 6.224111 6.092349 6.622011 8.572547 4.377036 5.878027 5.230554 5.754532 5.832178 6.596244 5.750435 5.125394 4.417253 2.548664 2.580598 3.099610 1.790568 0.000000 6.946550 6.213769 5.041267 4.945316 3.825278 4.450697 2.835097 5.894397 3.242874 6.106481 5.627836 4.283553 2.196896 3.346258 1.104873 4.090194 3.602234 4.882095 4.475778 5.048126 6.844199 4.590489 6.018483 4.592650 5.341990 6.486820 7.018194 5.902535 6.493104 5.905791 4.048585 3.104150 2.501671 1.789259 1.785691 0.000000 7.433412 4.549040 4.946477 5.079417 4.285732 3.888809 3.075437 6.383969 2.750950 4.777515 6.564452 5.334929 3.138495 2.180905 4.424975 1.096006 3.426292 2.164384 3.918874 3.433768 5.854326 5.671251 5.848614 4.451972 3.758156 5.098481 5.637750 3.864210 6.972657 7.459948 5.541721 3.612043 2.406132 4.909913 5.245375 4.464887 0.000000 7.157799 4.655475 5.194360 4.169303 4.904713 3.000210 3.842898 6.453033 2.758470 5.970257 7.038233 6.059145 4.438980 2.178262 4.469215 3.430583 1.096593 3.911678 2.164293 3.429847 4.949058 4.050625 4.830335 2.313888 3.628533 6.828683 6.493996 5.482154 7.951015 7.507174 6.445290 5.521269 4.319858 5.298281 4.941403 3.608026 4.340602 0.000000 9.803111 2.563572 7.317464 7.161545 6.664591 5.742579 5.307930 8.794931 4.728486 7.175599 9.003643 7.708862 5.071341 3.468141 5.955045 2.185206 3.909299 1.094336 3.435073 2.167024 4.024980 7.651477 7.859638 5.915736 5.553552 7.563153 7.929593 6.189622 9.461222 9.839361 7.797140 5.647950 4.056002 6.175812 6.963396 5.701398 2.512828 5.005717 0.000000 9.565646 2.792465 7.461076 6.520031 7.054871 5.158678 5.766963 8.816700 4.713617 7.995944 9.327557 8.202479 5.950092 3.456250 5.972991 3.917161 2.170753 3.452502 1.094232 2.193185 2.589802 6.512162 7.106353 4.506778 5.446223 8.800107 8.535096 7.289762 10.177338 9.846805 8.441065 7.009852 5.406911 6.477966 6.718104 5.044234 5.012961 2.475812 4.347830 0.000000 12.812968 2.048551 10.499927 9.784448 9.961242 8.290151 8.536693 11.960580 7.628520 10.706145 12.345678 11.072260 8.348577 6.142080 8.547057 5.717360 5.368586 4.433559 3.962948 3.328524 1.099798 9.960999 10.360233 7.840752 8.280020 11.360623 11.296481 9.793010 13.051038 12.983060 11.160078 9.221922 7.448667 8.699713 9.515972 7.789559 6.597549 6.045581 4.492038 3.683592 0.000000 11.739636 2.133588 9.511072 8.739372 8.898076 7.338554 7.488393 10.888474 6.631720 9.954755 11.221825 9.948984 7.273924 5.213247 7.225371 5.124756 4.231221 4.095983 2.879188 2.776686 1.107572 8.751013 9.391183 6.813398 7.550917 10.641237 10.586714 9.157939 12.016303 11.752594 10.002373 8.233514 6.494646 7.402295 8.131131 6.358090 6.128132 4.743111 4.525338 2.385292 1.804759 0.000000 11.581908 2.133766 9.392773 8.495559 9.046922 7.021282 7.707867 10.840710 6.619067 9.653356 11.396181 10.244890 7.811224 5.212459 8.020860 5.124213 4.223555 4.093943 2.873834 2.775226 1.107541 8.653717 8.968076 6.428231 7.011776 10.428336 10.134925 8.789512 12.158323 12.012753 10.477519 8.780660 7.058101 8.389769 8.878855 7.178686 6.120803 4.738686 4.519338 2.381844 1.804784 1.809558 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7918481 0.1415497 0.1317126</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= 242 243 243 243 243 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 12664 LenP2D= 40461.</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= 254 RedAO= T EigKep= 6.73D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43.</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">-886.033945115300</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.131485392959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097540277659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.357921303094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226435910135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.662782087208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.695139215886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.358064819793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.695282732585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437217183780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079152363987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437595486727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000378302947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437769036520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173549794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437800229001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031192480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437803951237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003722236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437741836745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062114492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437742158451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437742106166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437742330185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437742335642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437742336191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437742336309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.437742336255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</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">-886.437742336</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.829537231948e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.341914325424e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.933220254624e+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=532916097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215232 IEndB=      215232 NGot=   939524096 MDV=   414898560</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898560 LenY=   414833603</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=  32385 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">1.30907683e+00 7.53758447e-01 -2.50114113e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052361718 -0.054310239 -0.022894158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010030922 -0.001672487 0.005461539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004587606 0.010276022 -0.008030760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003662332 -0.007666832 -0.007694474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009942950 -0.020359958 -0.001582613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002289900 -0.007719030 -0.004063527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013951421 0.012836208 0.010639147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050388804 0.046701061 0.021200689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008491341 -0.014467238 -0.004398963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002944450 -0.005953722 0.007343886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004790430 0.011259279 0.000380184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015758854 0.005873750 0.001499253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006124600 0.001344911 0.010626279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008821727 0.002761030 0.002310585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917125 0.006583410 -0.003824235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003641813 -0.002403877 0.005071693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001727668 0.000448111 -0.005079830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000240903 0.000125010 -0.000750382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003278552 0.001130298 -0.004164960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001515990 -0.004169871 0.012621117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007034138 -0.003642850 0.011174849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491705 0.001493209 0.000992036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000134522 -0.000182930 0.000343316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000253501 -0.000321166 0.001919556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001714170 -0.000255434 -0.000764834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002927069 0.003760800 0.003623460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003075955 -0.004443574 -0.001786565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004911036 -0.000502224 0.001800352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003355198 -0.001396226 0.001260248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002202306 -0.001104881 -0.001537377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005536169 0.011616115 0.000346613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779049 -0.000701165 -0.002298954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001278394 0.000944125 -0.003291842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002348720 0.006456651 0.002414846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005065979 0.001247418 -0.002919864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003343917 -0.002062519 -0.002207048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002645343 -0.000872190 0.002934998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367439 0.000929658 -0.003005365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003530418 -0.000748520 0.002527104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004074305 0.001953261 -0.005195771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004792720 0.002247040 -0.006400909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000894979 0.007558496 -0.005589313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001105118 -0.002588932 -0.009010003</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054310239</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010888751</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">-886.453246816946</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453289178280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042361334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453355255609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066077329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453352415490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002840119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453356088019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003672528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453356046126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453356121953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453356127757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453356128030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453356128149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453356128146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-886.453356128</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.818859819040e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.297422633298e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.911567696793e+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=532916097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215232 IEndB=      215232 NGot=   939524096 MDV=   414898560</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898560 LenY=   414833603</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=  32385 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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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="254">-18.795829 -18.757306 -9.985192 -9.967440 -9.954407 -9.917723 -9.912861 -9.912042 -9.911266 -9.910650 -9.909155 -9.908285 -9.907773 -9.906325 -9.905695 -9.901672 -9.900662 -9.896472 -9.892347 -9.890899 -9.880610 -0.971139 -0.952626 -0.795208 -0.780285 -0.739090 -0.714445 -0.694506 -0.681583 -0.669182 -0.648280 -0.640597 -0.613696 -0.590569 -0.568221 -0.555911 -0.540841 -0.535831 -0.504253 -0.481264 -0.466289 -0.447410 -0.438371 -0.427065 -0.418691 -0.415928 -0.409513 -0.402937 -0.399395 -0.383328 -0.380823 -0.377044 -0.375191 -0.371139 -0.360060 -0.357451 -0.347047 -0.343028 -0.340498 -0.332147 -0.331409 -0.319233 -0.317375 -0.313273 -0.311892 -0.300083 -0.294156 -0.286811 -0.282472 -0.279617 -0.264416 -0.243852 -0.230458 -0.203772 -0.195229 -0.177382 -0.064402 -0.062274 -0.042007 -0.021050 0.032994 0.040312 0.078088 0.083402 0.088046 0.093856 0.096136 0.100890 0.108457 0.119366 0.122669 0.126223 0.132950 0.136281 0.141484 0.145305 0.149166 0.151542 0.159320 0.161204 0.163914 0.164274 0.166039 0.171694 0.177125 0.177682 0.183326 0.185235 0.188579 0.195737 0.196303 0.199383 0.202689 0.209917 0.214637 0.225036 0.227582 0.229724 0.240445 0.252991 0.257545 0.264351 0.270525 0.274614 0.283637 0.289783 0.292717 0.295534 0.299839 0.302733 0.306440 0.317573 0.327235 0.334883 0.337769 0.350503 0.352735 0.353792 0.361664 0.369074 0.374386 0.385044 0.386065 0.390800 0.403337 0.407440 0.409485 0.416334 0.418615 0.421366 0.426589 0.433905 0.441373 0.453144 0.458169 0.466824 0.469882 0.477232 0.486969 0.496295 0.509078 0.518675 0.521219 0.536427 0.540679 0.551214 0.555371 0.558778 0.575453 0.584414 0.594490 0.608374 0.620840 0.631981 0.644871 0.654468 0.668257 0.672061 0.700613 0.719838 0.739158 0.748103 0.763931 0.785422 0.791342 0.798359 0.820173 0.842778 0.852532 0.872444 0.878493 0.906633 0.916607 0.923091 0.938592 0.954049 0.963693 0.969454 0.982923 0.999455 1.011158 1.032344 1.036606 1.042195 1.048933 1.072429 1.085414 1.091957 1.096285 1.116785 1.129980 1.137044 1.147137 1.158560 1.168765 1.180811 1.186062 1.196378 1.204796 1.231543 1.232341 1.259279 1.276425 1.294691 1.319265 1.353075 1.394734 1.403640 1.413353 1.489381 1.512282 1.718663 1.785028 22.314801 22.438747 22.506396 22.509277 22.554481 22.574899 22.583675 22.599517 22.618040 22.622959 22.658626 22.672119 22.686357 22.704642 22.715782 22.734138 22.753606 22.785761 22.812211 41.555884 41.556649</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.818859819040D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5499.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-21T16:28:12.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.137658 -0.260981 0.086975 -0.504287 0.346892 -0.555179 0.181986 0.052798 0.079389 -0.783285 -0.559832 -0.460983 -0.539957 0.306272 -0.725820 -0.380537 -0.409875 -0.370529 -0.384912 0.321543 -0.540824 0.226118 0.237780 0.242319 0.235287 0.228343 0.241790 0.240005 0.246010 0.246694 0.260355 0.210219 0.238275 0.221556 0.229081 0.245054 0.248389 0.248399 0.257102 0.246786 0.244614 0.222276 0.222355</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        id="a29"
                        x3="-5.31849314"
                        y3="0.91901302"
                        z3="1.11925429"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.2566684"
                        y3="1.59117513"
                        z3="-0.51768684"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.13121181"
                        y3="2.61802283"
                        z3="0.75552875"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.95499244"
                        y3="2.52715537"
                        z3="1.68319453"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.70311265"
                        y3="2.02541796"
                        z3="1.30209997"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.11928088"
                        y3="4.17040306"
                        z3="0.11884516"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.20821556"
                        y3="3.34252315"
                        z3="-0.75207581"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.4864976"
                        y3="2.86234458"
                        z3="-1.04545006"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.50409686"
                        y3="-0.07538124"
                        z3="2.15915165"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.81986129"
                        y3="-0.29809038"
                        z3="-2.16421755"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.01100216"
                        y3="-0.08399627"
                        z3="2.33136609"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.29030169"
                        y3="-0.30958273"
                        z3="-2.00161578"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.59379607"
                        y3="-0.25393937"
                        z3="-0.37291008"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.41855385"
                        y3="0.607928"
                        z3="-1.43740337"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.39858969"
                        y3="-1.19891031"
                        z3="-1.34025598"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22O2/c1-4-15-16(13-5-7-14(21-3)8-6-13)11-12-19(2)17(15)9-10-18(19)20/h5-9H,4,10-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,21,13,16,17,18,19,12,11,6,4,14,20,7,9,5,8,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1OCCC3CC3C3C3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s3;s8;s5s11;s7;s9;s13;s14;s14;s16;s17;s2s18s19;s2;s4;s4;s6;s6;s10;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s21;s21;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Oct-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H22O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.17551"
                        y3="-1.16005"
                        z3="-0.91687"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.70012"
                        y3="-0.19096"
                        z3="0.40592"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.8889"
                        y3="-0.73779"
                        z3="-0.01581"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.09423"
                        y3="-1.3537"
                        z3="-1.19024"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.3035"
                        y3="0.63199"
                        z3="0.32357"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59826"
                        y3="-1.44774"
                        z3="-0.81062"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.84396"
                        y3="0.80255"
                        z3="0.37753"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.36573"
                        y3="-0.40666"
                        z3="-0.32892"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03038"
                        y3="-0.20255"
                        z3="-0.12053"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.89498"
                        y3="-1.6876"
                        z3="1.22452"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.6733"
                        y3="1.00468"
                        z3="0.21872"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.29283"
                        y3="1.56681"
                        z3="0.49958"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3055"
                        y3="2.14326"
                        z3="0.87341"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.46248"
                        y3="-0.16948"
                        z3="-0.01933"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.22616"
                        y3="3.19422"
                        z3="-0.26909"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.11312"
                        y3="-0.10777"
                        z3="1.24851"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.28502"
                        y3="-0.25621"
                        z3="-1.17206"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5139"
                        y3="-0.12049"
                        z3="1.35714"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.69531"
                        y3="-0.25769"
                        z3="-1.08476"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.31353"
                        y3="-0.1898"
                        z3="0.18817"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.56872"
                        y3="-0.26407"
                        z3="-0.77124"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.2093"
                        y3="-0.70608"
                        z3="-2.08066"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.49459"
                        y3="-2.35012"
                        z3="-1.45227"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.00218"
                        y3="-1.65391"
                        z3="-1.7215"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.41971"
                        y3="-2.32638"
                        z3="-0.15509"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.45819"
                        y3="-1.24212"
                        z3="2.06448"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.36462"
                        y3="-2.65195"
                        z3="0.95868"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8656"
                        y3="-1.87449"
                        z3="1.57562"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.31849"
                        y3="0.91901"
                        z3="1.11925"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.25667"
                        y3="1.59118"
                        z3="-0.51769"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.13121"
                        y3="2.61802"
                        z3="0.75553"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.95499"
                        y3="2.52716"
                        z3="1.6832"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.70311"
                        y3="2.02542"
                        z3="1.3021"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.11928"
                        y3="4.1704"
                        z3="0.11885"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.20822"
                        y3="3.34252"
                        z3="-0.75208"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.4865"
                        y3="2.86235"
                        z3="-1.04545"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.5041"
                        y3="-0.07538"
                        z3="2.15915"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.81986"
                        y3="-0.29809"
                        z3="-2.16422"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.0110"
                        y3="-0.0840"
                        z3="2.33137"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.2903"
                        y3="-0.30958"
                        z3="-2.00162"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.5938"
                        y3="-0.25394"
                        z3="-0.37291"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.41855"
                        y3="0.60793"
                        z3="-1.4374"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.39859"
                        y3="-1.19891"
                        z3="-1.34026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <formula concise="C 19 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</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/C19H22O2/c1-4-15-16(13-5-7-14(21-3)8-6-13)11-12-19(2)17(15)9-10-18(19)20/h5-9H,4,10-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,21,13,16,17,18,19,12,11,6,4,14,20,7,9,5,8,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1OCCC3CC3C3C3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s3;s8;s5s11;s7;s9;s13;s14;s14;s16;s17;s2s18s19;s2;s4;s4;s6;s6;s10;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s21;s21;/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-3209.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=000194030-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000194030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000261 0.000060 0.080464 0.026403</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.081103e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1617.5155897986</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.175512"
                                 y3="-1.160053"
                                 z3="-0.916873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.700116"
                                 y3="-0.190956"
                                 z3="0.405917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.888896"
                                 y3="-0.737785"
                                 z3="-0.015812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.094234"
                                 y3="-1.353697"
                                 z3="-1.190236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.303496"
                                 y3="0.631991"
                                 z3="0.323569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.598264"
                                 y3="-1.447743"
                                 z3="-0.810619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.843964"
                                 y3="0.802548"
                                 z3="0.377533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.365728"
                                 y3="-0.406662"
                                 z3="-0.328915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.030375"
                                 y3="-0.202553"
                                 z3="-0.120531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.894979"
                                 y3="-1.687598"
                                 z3="1.224518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.673299"
                                 y3="1.004681"
                                 z3="0.218718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.292828"
                                 y3="1.566808"
                                 z3="0.499577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.305497"
                                 y3="2.143265"
                                 z3="0.873409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.462484"
                                 y3="-0.16948"
                                 z3="-0.019325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.226155"
                                 y3="3.194215"
                                 z3="-0.269092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.113116"
                                 y3="-0.107768"
                                 z3="1.248505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.285022"
                                 y3="-0.256208"
                                 z3="-1.172055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.513896"
                                 y3="-0.120488"
                                 z3="1.357135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.695307"
                                 y3="-0.257686"
                                 z3="-1.084756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.31353"
                                 y3="-0.189797"
                                 z3="0.188173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.568715"
                                 y3="-0.264073"
                                 z3="-0.771235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.209299"
                                 y3="-0.706075"
                                 z3="-2.08066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.494585"
                                 y3="-2.350119"
                                 z3="-1.452274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.002175"
                                 y3="-1.653914"
                                 z3="-1.721497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.419708"
                                 y3="-2.326384"
                                 z3="-0.155087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.458189"
                                 y3="-1.242117"
                                 z3="2.064483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.364621"
                                 y3="-2.651946"
                                 z3="0.958681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.865597"
                                 y3="-1.874486"
                                 z3="1.575621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.318493"
                                 y3="0.919013"
                                 z3="1.119254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.256668"
                                 y3="1.591175"
                                 z3="-0.517687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.131212"
                                 y3="2.618023"
                                 z3="0.755529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.954992"
                                 y3="2.527155"
                                 z3="1.683195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.703113"
                                 y3="2.025418"
                                 z3="1.3021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.119281"
                                 y3="4.170403"
                                 z3="0.118845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.208216"
                                 y3="3.342523"
                                 z3="-0.752076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.486498"
                                 y3="2.862345"
                                 z3="-1.04545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.504097"
                                 y3="-0.075381"
                                 z3="2.159152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.819861"
                                 y3="-0.29809"
                                 z3="-2.164218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.011002"
                                 y3="-0.083996"
                                 z3="2.331366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.290302"
                                 y3="-0.309583"
                                 z3="-2.001616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.593796"
                                 y3="-0.253939"
                                 z3="-0.37291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.418554"
                                 y3="0.607928"
                                 z3="-1.437403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.39859"
                                 y3="-1.19891"
                                 z3="-1.340256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22O2/c1-4-15-16(13-5-7-14(21-3)8-6-13)11-12-19(2)17(15)9-10-18(19)20/h5-9H,4,10-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,21,13,16,17,18,19,12,11,6,4,14,20,7,9,5,8,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1OCCC3CC3C3C3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s3;s8;s5s11;s7;s9;s13;s14;s14;s16;s17;s2s18s19;s2;s4;s4;s6;s6;s10;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 10.998555 0.000000 2.493759 8.616728 0.000000 3.099435 8.040620 1.545997 0.000000 3.605356 8.046231 1.527795 2.505664 0.000000 4.587511 6.536747 2.526411 1.546247 2.918817 0.000000 4.928448 6.619127 2.590192 2.944566 1.470454 2.556537 0.000000 1.252614 10.094935 1.545545 2.607381 2.399445 3.938232 3.789997 0.000000 5.293713 5.754634 2.910083 2.594015 2.461863 1.532716 1.385721 4.345155 0.000000 3.172490 8.762745 1.562242 2.565876 2.557744 3.078021 3.335397 2.493402 3.495779 0.000000 2.495568 10.443770 2.505052 3.768113 2.401220 4.866192 3.837953 1.544795 4.809288 3.379707 0.000000 3.603693 9.163599 2.395816 3.580705 1.372457 4.250271 2.568253 2.394180 3.762814 3.357824 1.516763 0.000000 6.150940 6.460226 3.970531 4.436998 2.564814 3.977059 1.527535 4.942994 2.562513 4.637263 4.560996 3.065322 0.000000 6.771249 4.258969 4.388336 3.927295 3.865558 2.550840 2.534174 5.841246 1.496651 4.779049 6.251652 5.088904 3.044917 0.000000 6.623851 6.858258 4.755519 5.002172 3.351356 4.688229 2.553406 5.486890 3.405647 5.760694 4.980874 3.555811 1.554381 3.772046 0.000000 7.675954 3.685572 5.197648 5.020119 4.572659 3.658839 3.214279 6.674804 2.545152 5.251424 6.953663 5.708706 3.325287 1.426367 4.321849 0.000000 7.519416 3.762595 5.323368 4.514720 4.907167 3.140658 3.648663 6.705669 2.543550 5.884288 7.207102 6.101652 4.080709 1.418759 4.361969 2.431192 0.000000 9.041992 2.385234 6.577369 6.281801 5.956218 4.834317 4.560982 8.063072 3.840845 6.599023 8.342192 7.064975 4.466132 2.470897 5.255459 1.405043 2.815200 0.000000 8.918177 2.499163 6.687665 5.893314 6.225796 4.463870 4.885424 8.097764 3.848828 7.128062 8.563071 7.394114 5.060179 2.475565 5.287607 2.823103 1.412985 2.452461 0.000000 9.602314 1.403579 7.226122 6.656885 6.669235 5.167759 5.255507 8.697352 4.354879 7.435054 9.065915 7.812766 5.219975 2.858659 5.680613 2.443942 2.443251 1.417988 1.416742 0.000000 11.779255 1.464752 9.499551 8.741254 8.984300 7.264173 7.576619 10.944315 6.631379 9.776040 11.356611 10.110248 7.466922 5.162162 7.640822 4.894501 4.302411 3.725922 2.890469 2.451905 0.000000 3.218527 8.307061 2.174041 1.107027 2.753109 2.181401 3.191049 2.794359 2.973777 3.515359 3.779566 3.605226 4.524348 4.244882 4.735705 5.488587 4.607262 6.701963 6.004769 6.925420 8.886140 0.000000 2.981657 8.675712 2.195114 1.105351 3.476077 2.195914 4.001506 2.922351 3.529576 2.786479 4.335169 4.448509 5.512840 4.739929 6.106172 5.792517 5.225670 6.997562 6.544319 7.328607 9.325171 1.783014 0.000000 5.258777 6.259573 3.475890 2.179238 3.834545 1.107938 3.338973 4.747159 2.161096 4.128977 5.714189 5.112203 4.609133 2.691869 5.065965 3.960547 2.736191 4.918549 4.003282 4.941233 6.783159 2.428743 2.601786 0.000000 4.955635 6.505922 2.939376 2.195835 3.539739 1.110682 3.202170 4.391654 2.159498 2.904879 5.415603 4.882658 4.587876 2.865888 5.525167 3.647948 3.554633 4.756683 4.698632 5.204457 7.312375 3.088020 2.447115 1.755047 0.000000 3.441572 9.366447 2.214966 3.530725 2.806489 4.060501 3.722986 2.692576 4.195818 1.105079 3.151419 3.219679 4.776917 5.450305 5.964282 5.743867 6.665708 7.097067 7.877774 8.063965 10.465977 4.362256 3.811008 5.142689 3.915928 0.000000 3.003793 9.409117 2.199992 2.813748 3.509073 3.497608 4.315666 2.775143 4.275678 1.105079 3.953619 4.244269 5.688546 5.515440 6.747962 6.046689 6.496004 7.340371 7.729858 8.099992 10.361743 3.789298 2.580846 4.414234 3.165278 1.794205 0.000000 4.204578 7.838526 2.207236 2.823732 2.835810 2.735395 3.105746 3.468778 3.006714 1.103552 4.244288 3.877804 4.366845 4.065344 5.637594 4.365599 5.234137 5.662437 6.373014 6.553228 8.901617 3.853791 3.128898 3.793676 2.300034 1.781916 1.797813 0.000000 2.913550 11.097325 3.152189 4.571083 3.131406 5.621966 4.537083 2.182285 5.546095 3.560747 1.111116 2.215165 5.166175 6.961525 5.747691 7.503319 8.027744 8.896530 9.353655 9.740238 12.094600 4.748415 5.027369 6.553858 6.012873 3.004109 4.073714 4.464795 0.000000 2.781221 11.139127 3.358910 4.373280 3.216982 5.569700 4.571139 2.195623 5.539795 4.400364 1.107514 2.211806 5.172431 6.963855 5.285603 7.766567 7.792183 9.130583 9.158478 9.760061 11.972715 4.123918 4.902688 6.292015 6.234976 4.234344 4.874790 5.281298 1.770650 0.000000 4.609767 9.273885 3.451830 4.542674 2.194545 5.039752 2.944543 3.442204 4.282326 4.337526 2.295446 1.093931 2.867744 5.428869 3.133880 5.930931 6.427470 7.212408 7.632674 7.976837 10.233576 4.465817 5.473767 5.846022 5.712148 4.089126 5.279046 4.738878 2.793408 2.681988 0.000000 6.178078 7.301372 4.157697 4.961400 2.694196 4.705973 2.165952 4.928386 3.399949 4.662411 4.276497 2.790823 1.106783 4.001825 2.188058 4.067562 5.137826 5.204545 6.086228 6.113448 8.391743 5.117975 5.999109 5.475502 5.217533 4.540791 5.757979 4.496134 4.684473 4.921825 2.367436 0.000000 7.044806 5.539449 4.719609 5.045325 3.455265 4.268490 2.178000 5.853919 2.743308 5.170955 5.578658 4.101452 1.102251 2.672150 2.167549 2.557628 3.718830 3.536728 4.456778 4.379854 6.629161 5.233189 6.079241 4.814255 4.724648 5.345507 6.208231 4.677856 6.125137 6.246534 3.918159 1.773777 0.000000 7.584280 7.088694 5.758261 6.093359 4.293264 5.739542 3.512436 6.423809 4.382059 6.680154 5.744614 4.308846 2.204335 4.545093 1.105787 4.853273 5.094285 5.609681 5.817610 6.050444 7.877310 5.834393 7.198466 6.109360 6.524859 6.773417 7.706318 6.527068 6.414183 5.996534 3.657999 2.510282 2.518315 0.000000 6.003315 7.845475 4.473889 4.799114 3.115066 4.829298 2.803599 4.919892 3.788631 5.661644 4.291241 3.010881 2.212538 4.472553 1.104406 5.190191 5.032888 6.224111 6.092349 6.622011 8.572547 4.377036 5.878026 5.230554 5.754533 5.832179 6.596244 5.750435 5.125393 4.417253 2.548664 2.580599 3.099610 1.790569 0.000000 6.946551 6.213769 5.041267 4.945316 3.825279 4.450698 2.835097 5.894398 3.242874 6.106482 5.627836 4.283553 2.196896 3.346258 1.104873 4.090194 3.602234 4.882094 4.475779 5.048125 6.844198 4.590490 6.018483 4.592650 5.341991 6.486821 7.018195 5.902536 6.493104 5.905791 4.048585 3.104150 2.501671 1.789259 1.785692 0.000000 7.433412 4.549040 4.946477 5.079417 4.285733 3.888809 3.075438 6.383970 2.750951 4.777515 6.564453 5.334929 3.138496 2.180905 4.424974 1.096007 3.426293 2.164384 3.918874 3.433768 5.854326 5.671251 5.848614 4.451972 3.758157 5.098482 5.637751 3.864211 6.972657 7.459948 5.541721 3.612042 2.406132 4.909913 5.245375 4.464887 0.000000 7.157799 4.655475 5.194360 4.169303 4.904713 3.000210 3.842898 6.453033 2.758470 5.970258 7.038233 6.059145 4.438979 2.178262 4.469214 3.430583 1.096593 3.911678 2.164294 3.429848 4.949058 4.050625 4.830335 2.313888 3.628533 6.828683 6.493996 5.482155 7.951014 7.507173 6.445290 5.521268 4.319858 5.298281 4.941402 3.608026 4.340603 0.000000 9.803111 2.563572 7.317464 7.161545 6.664591 5.742579 5.307930 8.794931 4.728486 7.175599 9.003643 7.708861 5.071340 3.468141 5.955044 2.185206 3.909300 1.094336 3.435072 2.167024 4.024979 7.651477 7.859638 5.915736 5.553552 7.563153 7.929593 6.189622 9.461222 9.839360 7.797140 5.647949 4.056001 6.175812 6.963396 5.701398 2.512828 5.005718 0.000000 9.565647 2.792465 7.461076 6.520032 7.054872 5.158678 5.766964 8.816701 4.713617 7.995945 9.327557 8.202480 5.950092 3.456250 5.972991 3.917162 2.170753 3.452502 1.094232 2.193186 2.589802 6.512163 7.106353 4.506778 5.446223 8.800108 8.535096 7.289763 10.177339 9.846805 8.441066 7.009852 5.406912 6.477966 6.718105 5.044235 5.012961 2.475813 4.347831 0.000000 12.812969 2.048551 10.499927 9.784448 9.961242 8.290151 8.536693 11.960580 7.628520 10.706146 12.345678 11.072260 8.348576 6.142080 8.547057 5.717360 5.368586 4.433559 3.962948 3.328524 1.099798 9.960999 10.360233 7.840752 8.280019 11.360623 11.296481 9.793011 13.051037 12.983059 11.160078 9.221921 7.448667 8.699713 9.515972 7.789558 6.597549 6.045582 4.492038 3.683592 0.000000 11.739637 2.133588 9.511072 8.739372 8.898076 7.338554 7.488394 10.888474 6.631720 9.954756 11.221825 9.948984 7.273924 5.213246 7.225371 5.124755 4.231221 4.095982 2.879188 2.776687 1.107571 8.751013 9.391183 6.813399 7.550917 10.641237 10.586714 9.157939 12.016303 11.752594 10.002373 8.233514 6.494646 7.402295 8.131132 6.358090 6.128132 4.743111 4.525338 2.385292 1.804759 0.000000 11.581908 2.133766 9.392773 8.495559 9.046923 7.021282 7.707868 10.840711 6.619067 9.653357 11.396181 10.244890 7.811225 5.212459 8.020859 5.124213 4.223555 4.093943 2.873834 2.775226 1.107541 8.653718 8.968076 6.428232 7.011777 10.428337 10.134925 8.789512 12.158323 12.012753 10.477520 8.780660 7.058101 8.389769 8.878855 7.178686 6.120804 4.738686 4.519338 2.381843 1.804784 1.809558 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H22O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.194056"
                                 y3="-1.42195"
                                 z3="-0.611722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.667562"
                                 y3="-0.103526"
                                 z3="0.508643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.916205"
                                 y3="-0.777097"
                                 z3="0.17211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.110107"
                                 y3="-1.664104"
                                 z3="-0.80438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.337043"
                                 y3="0.636629"
                                 z3="0.161788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.617188"
                                 y3="-1.653306"
                                 z3="-0.401941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.878441"
                                 y3="0.82181"
                                 z3="0.182382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.391128"
                                 y3="-0.541631"
                                 z3="-0.225214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.05821"
                                 y3="-0.272377"
                                 z3="-0.041668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.930503"
                                 y3="-1.385784"
                                 z3="1.610824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.70677"
                                 y3="0.960521"
                                 z3="-0.051148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.330105"
                                 y3="1.581279"
                                 z3="0.09035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.347467"
                                 y3="2.246413"
                                 z3="0.330482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.433652"
                                 y3="-0.208304"
                                 z3="0.059371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.260989"
                                 y3="2.977853"
                                 z3="-1.03832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.073348"
                                 y3="0.172082"
                                 z3="1.276178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.266153"
                                 y3="-0.577457"
                                 z3="-1.028538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.473182"
                                 y3="0.193271"
                                 z3="1.395181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.675645"
                                 y3="-0.550687"
                                 z3="-0.93293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.282875"
                                 y3="-0.163189"
                                 z3="0.287018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.546296"
                                 y3="-0.465417"
                                 z3="-0.605968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.219187"
                                 y3="-1.260817"
                                 z3="-1.829548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.505793"
                                 y3="-2.696182"
                                 z3="-0.811354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.01289"
                                 y3="-2.078495"
                                 z3="-1.22751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.442064"
                                 y3="-2.338818"
                                 z3="0.454224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.501905"
                                 y3="-0.746548"
                                 z3="2.308016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.395523"
                                 y3="-2.388074"
                                 z3="1.591606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.903686"
                                 y3="-1.474102"
                                 z3="2.00538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.359374"
                                 y3="1.100375"
                                 z3="0.837181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.285294"
                                 y3="1.34113"
                                 z3="-0.91546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.173227"
                                 y3="2.663805"
                                 z3="0.075883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.004744"
                                 y3="2.818074"
                                 z3="1.01324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.657752"
                                 y3="2.244283"
                                 z3="0.782685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.078765"
                                 y3="4.021648"
                                 z3="-0.904815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.239273"
                                 y3="2.995985"
                                 z3="-1.550514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.459033"
                                 y3="2.465212"
                                 z3="-1.701276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.456545"
                                 y3="0.428918"
                                 z3="2.144982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.809533"
                                 y3="-0.86873"
                                 z3="-1.982044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.961911"
                                 y3="0.474976"
                                 z3="2.332922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.278525"
                                 y3="-0.828031"
                                 z3="-1.802965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.567931"
                                 y3="-0.351187"
                                 z3="-0.215112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.399672"
                                 y3="0.21113"
                                 z3="-1.470549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.383282"
                                 y3="-1.513776"
                                 z3="-0.923802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22O2/c1-4-15-16(13-5-7-14(21-3)8-6-13)11-12-19(2)17(15)9-10-18(19)20/h5-9H,4,10-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,21,13,16,17,18,19,12,11,6,4,14,20,7,9,5,8,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1OCCC3CC3C3C3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s3;s8;s5s11;s7;s9;s13;s14;s14;s16;s17;s2s18s19;s2;s4;s4;s6;s6;s10;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7918481 0.1415497 0.1317126</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= 14535 NPrTT= 73660 LenC2= 12664 LenP2D= 40461.</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= 254 RedAO= T EigKep= 6.73D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 241 242 243 243 243 MxSgAt= 43 MxSgA2= 43.</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">-886.072272467372</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.139602220635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067329753263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.345173815720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205571595086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.879846064778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.465327750942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.255654431592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.375808366814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.446377303154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190722871562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.451414384190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005037081036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453091682401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001677298211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453306142000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214459600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453317092494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010950494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453269315351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047777144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453272962306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003646955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453269890886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003071420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453274085933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004195047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453274195377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453274197987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453274198122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453274198187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.453274198174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-886.453274198</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.818862688544e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.297422981333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.911567848481e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215656 IEndB=      215656 NGot=   402653184 MDV=   402518939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518939 LenY=   402453982</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652496 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 7.48D+02 1.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.78D+02 3.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.75D-01 6.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.57D-04 1.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 4.26D-08 1.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.33D-12 1.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.79D-15 2.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 601 with 132 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 223.20 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">335.489 -23.565 176.790 -1.219 10.576 157.334</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">572.966 -83.186 336.383 6.592 43.930 307.905</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">PT6244.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-21T16:54:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.79583 -18.75731 -9.98519 -9.96744 -9.95441 -9.91773 -9.91285 -9.91202 -9.91126 -9.91065 -9.90915 -9.90828 -9.90777 -9.90632 -9.90569 -9.90167 -9.90066 -9.89648 -9.89234 -9.89091 -9.88061 -0.97113 -0.95263 -0.79520 -0.78028 -0.73908 -0.71445 -0.69450 -0.68158 -0.66918 -0.64828 -0.64060 -0.61370 -0.59057 -0.56822 -0.55590 -0.54084 -0.53583 -0.50425 -0.48126 -0.46629 -0.44741 -0.43837 -0.42706 -0.41869 -0.41593 -0.40952 -0.40293 -0.39939 -0.38333 -0.38082 -0.37704 -0.37519 -0.37114 -0.36006 -0.35745 -0.34705 -0.34303 -0.34050 -0.33215 -0.33141 -0.31923 -0.31737 -0.31327 -0.31190 -0.30008 -0.29416 -0.28681 -0.28247 -0.27962 -0.26442 -0.24385 -0.23045 -0.20377 -0.19523 -0.17738</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.06440 -0.06227 -0.04200 -0.02105 0.03300 0.04031 0.07809 0.08340 0.08805 0.09386 0.09614 0.10089 0.10846 0.11936 0.12266 0.12622 0.13295 0.13628 0.14149 0.14531 0.14916 0.15154 0.15932 0.16121 0.16391 0.16428 0.16604 0.17170 0.17713 0.17768 0.18332 0.18524 0.18858 0.19573 0.19630 0.19938 0.20269 0.20991 0.21463 0.22504 0.22758 0.22972 0.24044 0.25300 0.25754 0.26435 0.27052 0.27461 0.28362 0.28978 0.29271 0.29553 0.29984 0.30271 0.30644 0.31756 0.32724 0.33489 0.33779 0.35049 0.35273 0.35380 0.36167 0.36905 0.37439 0.38504 0.38607 0.39079 0.40334 0.40745 0.40948 0.41632 0.41859 0.42136 0.42659 0.43390 0.44137 0.45315 0.45816 0.46686 0.46989 0.47723 0.48697 0.49629 0.50907 0.51867 0.52123 0.53645 0.54066 0.55120 0.55537 0.55880 0.57545 0.58443 0.59450 0.60836 0.62085 0.63196 0.64489 0.65448 0.66829 0.67209 0.70062 0.71986 0.73917 0.74812 0.76393 0.78544 0.79133 0.79836 0.82017 0.84278 0.85255 0.87245 0.87850 0.90663 0.91661 0.92309 0.93859 0.95405 0.96370 0.96947 0.98293 0.99946 1.01115 1.03234 1.03661 1.04220 1.04893 1.07244 1.08542 1.09197 1.09629 1.11679 1.12998 1.13704 1.14714 1.15856 1.16876 1.18082 1.18605 1.19638 1.20480 1.23150 1.23234 1.25928 1.27642 1.29467 1.31928 1.35307 1.39473 1.40363 1.41335 1.48938 1.51229 1.71866 1.78504 22.31481 22.43875 22.50640 22.50928 22.55448 22.57490 22.58368 22.59953 22.61804 22.62296 22.65862 22.67213 22.68636 22.70464 22.71578 22.73413 22.75361 22.78577 22.81222 41.55589 41.55665</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.179736 -0.265390 0.092610 -0.498826 0.352543 -0.567312 0.158725 0.069959 0.107584 -0.759117 -0.557120 -0.455155 -0.544710 0.328610 -0.704962 -0.392577 -0.417795 -0.363087 -0.366974 0.314771 -0.537739 0.223481 0.238044 0.237039 0.240217 0.225177 0.238642 0.241960 0.244982 0.249736 0.249824 0.205509 0.251186 0.216302 0.229827 0.228700 0.254558 0.231785 0.251180 0.239159 0.246107 0.221081 0.221201</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O 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="21">-0.179736 -0.265390 0.092610 -0.037301 0.352543 -0.090057 0.158725 0.069959 0.107584 -0.053337 -0.062402 -0.205331 -0.088014 0.328610 -0.030134 -0.138019 -0.186010 -0.111906 -0.127814 0.314771 0.150650</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.40300108e+00 4.36064702e-01 -2.28219122e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.35489344e+02 -2.35652382e+01 1.76790425e+02 -1.21947107e+00 1.05758946e+01 1.57334398e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.9957 -5.9840 -0.0005 -0.0005 0.0006 5.4516 28.9933 42.9070 50.0527</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">28.6471 42.8162 50.0257 66.1881 75.7872 103.5835 112.2989 141.1744 168.4312 186.1467 190.5707 203.2335 208.0730 230.7924 231.7676 247.0826 264.5735 273.8563 288.8680 332.0504 349.2989 384.1918 414.2703 433.2666 444.5342 467.0392 520.9183 525.5504 551.1775 562.0212 582.9521 600.4743 621.4731 637.9547 682.8598 695.7088 715.1742 736.8751 769.4985 789.6859 807.4317 812.9870 836.5180 842.2611 863.2310 904.1111 917.7528 937.4477 947.5878 964.7592 968.2433 971.1814 987.7803 997.6957 1003.4892 1023.3463 1042.7874 1057.2129 1065.4088 1083.1894 1106.7456 1112.2593 1118.4634 1121.5899 1156.6432 1168.5518 1177.7851 1199.1099 1218.6492 1219.6600 1229.6050 1245.8722 1257.1933 1263.1651 1287.4621 1298.2741 1317.0392 1320.8405 1337.4206 1349.6458 1365.1760 1382.3531 1389.3702 1415.9474 1424.0375 1436.5124 1452.2012 1462.3322 1466.8924 1471.1459 1471.6058 1472.2556 1479.1249 1485.0879 1490.8068 1495.4824 1567.7127 1595.3379 1614.8636 1620.1438 1664.1173 2955.7645 2958.6938 2959.6381 2979.7127 2981.6725 2989.7767 2999.5835 3008.4441 3018.7761 3046.1021 3058.6011 3063.3555 3075.2342 3079.1883 3088.3761 3089.9255 3124.4418 3126.1463 3133.0982 3159.4686 3159.6206 3165.5037</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.0672 4.3986 4.2059 3.6798 2.8812 3.5013 3.3166 3.8446 3.7986 2.5712 1.6575 1.2745 2.0142 1.4661 2.5545 1.9786 2.6106 2.5900 2.3290 2.4437 2.9047 5.2277 3.0104 4.2472 3.9808 3.5650 3.0979 4.0042 3.4006 3.1113 4.0937 3.7555 3.8499 5.7250 5.4575 2.9344 2.5002 3.4312 2.9815 1.6092 1.5174 1.3694 1.6242 2.2373 2.0407 2.4129 2.4362 1.4538 2.4333 1.9034 2.1311 1.4900 8.1630 1.6806 2.4211 2.0166 2.3398 2.1235 1.8757 1.8095 1.4353 1.2612 1.4081 1.9959 1.3342 2.7315 1.2535 1.6762 1.8471 1.7342 2.7282 1.9167 1.7358 2.2231 1.6240 1.3660 1.3717 1.4755 1.5511 4.2210 2.7175 1.2085 1.5576 3.8887 1.0882 1.1712 1.0891 1.0718 1.0500 1.0722 1.0535 1.0718 1.0500 1.0632 1.1067 2.3537 7.2103 7.2236 7.1550 6.9277 12.0677 1.0648 1.0334 1.0646 1.0348 1.0343 1.0676 1.0653 1.0863 1.0935 1.1039 1.1026 1.0958 1.0994 1.1001 1.1004 1.1003 1.0925 1.0953 1.0888 1.0945 1.0941 1.0960</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0020 0.0048 0.0062 0.0095 0.0098 0.0221 0.0246 0.0451 0.0635 0.0525 0.0355 0.0310 0.0514 0.0460 0.0808 0.0712 0.1077 0.1144 0.1145 0.1587 0.2088 0.4546 0.3044 0.4697 0.4635 0.4582 0.4953 0.6516 0.6087 0.5790 0.8196 0.7978 0.8761 1.3728 1.4994 0.8368 0.7534 1.0977 1.0402 0.5912 0.5829 0.5333 0.6696 0.9351 0.8960 1.1621 1.2089 0.7527 1.2873 1.0438 1.1771 0.8280 4.6927 0.9856 1.4364 1.2443 1.4990 1.3984 1.2544 1.2509 1.0358 0.9193 1.0378 1.4793 1.0516 2.1976 1.0245 1.4200 1.6162 1.5200 2.4303 1.7529 1.6164 2.0899 1.5860 1.3566 1.4019 1.5166 1.6346 4.5300 2.9840 1.3606 1.7715 4.5936 1.3002 1.4239 1.3532 1.3504 1.3312 1.3673 1.3443 1.3688 1.3535 1.3815 1.4492 3.1014 10.4409 10.8320 10.9933 10.7138 19.6898 5.4808 5.3300 5.4942 5.4132 5.4178 5.6226 5.6472 5.7927 5.8710 6.0350 6.0773 6.0586 6.1259 6.1456 6.1841 6.1897 6.2839 6.3066 6.2972 6.4374 6.4353 6.4704</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.2565 2.9610 0.6009 1.6308 1.1736 4.2272 4.5928 1.2232 0.4660 0.6167 0.1038 0.3896 0.5508 0.1616 0.5447 1.7756 3.5117 2.2076 3.5190 1.4148 1.5617 1.2154 1.8121 0.3773 4.0179 2.7316 1.8380 11.9872 2.9299 12.7380 1.9939 8.8338 1.2426 2.2418 6.5884 5.2003 4.5487 4.6493 1.9848 4.5042 24.6032 25.3614 46.2697 22.2172 7.6636 4.2821 3.4406 1.2112 2.0175 5.8044 1.4697 0.3066 39.4398 25.9502 20.7605 7.7161 12.9850 14.7936 3.4668 0.1989 8.7989 0.1896 10.5063 11.9419 1.6107 6.6083 96.3417 13.3740 4.0781 10.4564 201.8367 1.8458 14.3573 21.2768 1.6933 1.0916 0.1469 4.5705 3.6338 15.4996 3.1780 30.4913 5.8296 7.3736 15.7969 12.4911 10.7390 15.7291 13.6267 5.0530 0.7977 77.0645 2.0357 11.2435 15.3695 117.3743 11.2456 4.9627 79.1829 13.9058 191.7615 29.2869 88.4715 25.6573 36.3775 23.7506 14.4869 28.7292 29.3750 10.7007 48.1250 28.0206 0.7414 42.3184 20.1648 20.6898 47.3645 37.4772 4.1514 10.3608 16.1304 17.1009 5.4067</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15867">-0.01 0.05 -0.12 0.01 0.08 -0.09 -0.04 0.00 0.01 -0.01 -0.04 0.08 0.00 -0.01 0.01 -0.03 -0.07 0.14 0.01 -0.04 0.07 -0.01 0.04 -0.08 -0.01 -0.06 0.10 -0.13 0.04 0.03 0.02 0.05 -0.12 0.03 0.01 -0.06 0.04 -0.05 0.06 -0.01 -0.06 0.08 0.16 -0.10 0.04 0.03 -0.08 0.07 -0.04 -0.01 0.04 0.03 -0.04 0.01 -0.03 0.03 -0.02 0.00 0.03 -0.03 -0.03 0.18 -0.15 0.05 -0.07 0.06 -0.03 -0.04 0.09 0.00 -0.12 0.19 -0.08 -0.03 0.18 -0.15 0.08 -0.02 -0.16 0.05 0.03 -0.15 0.02 0.08 -0.02 0.08 -0.16 0.08 0.05 -0.16 0.06 0.01 -0.07 0.00 -0.01 -0.01 0.00 -0.07 0.13 0.18 -0.11 0.03 0.19 -0.09 -0.03 0.19 -0.14 0.11 0.05 -0.12 0.09 -0.07 0.00 0.05 0.06 -0.05 0.00 -0.06 0.08 -0.05 -0.01 0.22 -0.19 -0.11 0.21 -0.11 0.02 0.19 -0.19 -0.06 -0.03 0.24 -0.03 -0.02 0.08 0.00 0.02 0.01 -0.05 0.00 -0.02 0.00 0.01 -0.06 -0.03 0.00 -0.10 0.01 0.00 -0.07 -0.02 0.00 0.09 -0.01 -0.02 -0.07 0.09 0.04 0.02 0.00 0.02 -0.04 0.01 0.02 -0.10 0.04 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            </propertyList>
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                         dictRef="cc:dipole"
                         size="3"
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                        x3="-2.094234"
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                        z3="-1.190236"/>
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                        id="a5"
                        x3="-2.303496"
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                        z3="0.323569"/>
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                        x3="-0.598264"
                        y3="-1.447743"
                        z3="-0.810619"/>
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                        id="a7"
                        x3="-0.843964"
                        y3="0.802548"
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                        y3="-0.406662"
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                        x3="-0.030375"
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                        x3="-2.894979"
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                        x3="-4.673299"
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                        x3="-3.292828"
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                        x3="-0.305497"
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                        z3="-0.269092"/>
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                        z3="-1.172055"/>
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                        y3="-0.120488"
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                        x3="-1.865597"
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                        id="a29"
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                        id="a30"
                        x3="-5.256668"
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                        id="a31"
                        x3="-3.131212"
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                        z3="0.755529"/>
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                        id="a32"
                        x3="-0.954992"
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                        z3="1.683195"/>
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                        id="a33"
                        x3="0.703113"
                        y3="2.025418"
                        z3="1.3021"/>
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                        id="a34"
                        x3="0.119281"
                        y3="4.170403"
                        z3="0.118845"/>
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                        id="a35"
                        x3="-1.208216"
                        y3="3.342523"
                        z3="-0.752076"/>
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                        id="a36"
                        x3="0.486498"
                        y3="2.862345"
                        z3="-1.04545"/>
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                        id="a37"
                        x3="1.504097"
                        y3="-0.075381"
                        z3="2.159152"/>
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                        id="a38"
                        x3="1.819861"
                        y3="-0.29809"
                        z3="-2.164218"/>
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                        id="a39"
                        x3="4.011002"
                        y3="-0.083996"
                        z3="2.331366"/>
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                        id="a40"
                        x3="4.290302"
                        y3="-0.309583"
                        z3="-2.001616"/>
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                        id="a41"
                        x3="7.593796"
                        y3="-0.253939"
                        z3="-0.37291"/>
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                        id="a42"
                        x3="6.418554"
                        y3="0.607928"
                        z3="-1.437403"/>
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                        id="a43"
                        x3="6.39859"
                        y3="-1.19891"
                        z3="-1.340256"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22O2/c1-4-15-16(13-5-7-14(21-3)8-6-13)11-12-19(2)17(15)9-10-18(19)20/h5-9H,4,10-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,21,13,16,17,18,19,12,11,6,4,14,20,7,9,5,8,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1OCCC3CC3C3C3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s3;s8;s5s11;s7;s9;s13;s14;s14;s16;s17;s2s18s19;s2;s4;s4;s6;s6;s10;s10;s10;s11;s11;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
