<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189014</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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="-4.61904"
                        y3="1.52414"
                        z3="0.30586"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.08538"
                        y3="0.07375"
                        z3="-0.40904"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.75894"
                        y3="-0.52916"
                        z3="0.35138"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29757"
                        y3="-0.70621"
                        z3="-0.06997"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.32541"
                        y3="0.79999"
                        z3="-0.24356"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5090"
                        y3="0.45986"
                        z3="0.57838"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.57921"
                        y3="1.96568"
                        z3="0.41285"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.06679"
                        y3="1.83245"
                        z3="0.15709"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.81322"
                        y3="-1.59294"
                        z3="-0.01931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.29869"
                        y3="-2.04398"
                        z3="0.38721"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.82703"
                        y3="0.64523"
                        z3="0.08369"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.98599"
                        y3="0.32372"
                        z3="0.27442"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.25622"
                        y3="0.89636"
                        z3="-1.77457"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.12108"
                        y3="-0.84026"
                        z3="0.06153"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.72708"
                        y3="-2.18632"
                        z3="-0.14931"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5498"
                        y3="-0.93018"
                        z3="-0.03577"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.82735"
                        y3="1.44772"
                        z3="0.36446"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.34437"
                        y3="-1.35774"
                        z3="0.1046"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.93027"
                        y3="-1.04399"
                        z3="-0.27437"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.19611"
                        y3="1.35941"
                        z3="0.13303"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.72754"
                        y3="0.10082"
                        z3="-0.18853"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.77624"
                        y3="-0.44168"
                        z3="1.47066"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.21165"
                        y3="-0.63788"
                        z3="-1.18079"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.40374"
                        y3="0.37531"
                        z3="1.69301"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.7877"
                        y3="1.99381"
                        z3="1.49908"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.94752"
                        y3="2.93236"
                        z3="0.01842"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.1452"
                        y3="2.00542"
                        z3="-0.91645"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.46074"
                        y3="2.63871"
                        z3="0.70365"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.78668"
                        y3="-2.4552"
                        z3="0.66775"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.65231"
                        y3="-1.99778"
                        z3="-1.03512"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.32205"
                        y3="-2.88716"
                        z3="0.03227"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.2979"
                        y3="-2.11039"
                        z3="1.49215"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.74414"
                        y3="0.04874"
                        z3="-2.26807"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.74104"
                        y3="1.81432"
                        z3="-2.1301"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.21657"
                        y3="0.92079"
                        z3="-2.12528"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.69561"
                        y3="-2.48686"
                        z3="-1.21964"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.23665"
                        y3="-3.01945"
                        z3="0.37815"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.40252"
                        y3="2.41984"
                        z3="0.62585"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.54905"
                        y3="-2.41872"
                        z3="0.0835"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.2351"
                        y3="-0.74044"
                        z3="0.16711"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.36744"
                        y3="-2.00551"
                        z3="-0.51884"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.84947"
                        y3="2.22509"
                        z3="0.19693"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.40824"
                        y3="-0.83317"
                        z3="-0.62759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 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/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h4,6,10,15-17,20H,1,3,5,7-9H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,20,10,17,8,7,9,19,14,16,21,12,6,4,3,11,5,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3,18.3,21.1/rA:43O1OCCCCCCCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s5;s9s11;s10;s12s15;s12;s14;s16;s17;s2s19s20;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s17;s18;s18;s19;s20;s2;/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-23281.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=000189014.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">000189014</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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 15 15 15 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 21 43 4 5 9 22 6 10 23 7 11 13 8 12 24 8 25 26 27 28 14 29 30 15 31 32 14 16 17 33 34 35 18 16 36 37 19 20 38 39 40 21 41 21 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.2038 1.3759 0.9872 1.5312 1.5625 1.5429 1.1228 1.559 1.5343 1.1162 1.5318 1.5446 1.5356 1.5469 1.5141 1.1228 1.5397 1.1064 1.1071 1.1079 1.1077 1.5111 1.1028 1.1053 1.5325 1.1055 1.1069 1.5145 1.4094 1.4069 1.0955 1.0973 1.0975 1.3289 1.5059 1.1122 1.1099 1.4055 1.391 1.0926 1.0807 1.0855 1.3977 1.0842 1.4035 1.0864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">21 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 14 14 29 4 4 4 15 15 31 1 1 5 6 6 16 5 5 5 33 33 34 9 9 11 10 10 10 16 16 36 12 12 15 12 12 20 14 14 39 16 16 21 17 17 21 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">43 5 9 22 9 22 22 6 10 23 10 23 23 7 11 13 11 13 13 8 12 24 12 24 24 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 5 14 14 16 17 17 33 34 35 34 35 35 11 18 18 16 36 37 36 37 37 15 19 19 20 38 38 39 40 40 21 41 41 21 42 42 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">112.1059 109.8521 120.4194 107.3389 104.3172 107.9202 106.4203 107.0282 112.9369 109.8911 109.0965 109.1621 108.6619 107.9125 100.7513 114.624 117.3239 110.9485 105.148 110.9662 110.7283 107.94 112.8429 107.5947 106.4984 109.967 110.3805 110.471 110.5106 110.0696 105.3595 113.4014 109.3425 109.5231 109.5981 108.8359 105.8632 103.5989 111.8972 111.9537 112.1439 110.9529 106.4205 109.8089 110.5557 110.4541 109.8835 110.155 105.9215 127.269 126.235 106.4945 120.9586 119.9134 119.0542 112.3657 110.8316 111.2647 107.7303 107.1695 107.2402 108.7414 127.1894 124.069 113.9141 109.612 109.3456 108.2665 109.8449 105.515 122.6955 120.1519 117.1456 121.8091 119.5777 118.6129 123.7778 122.3947 113.8274 118.9139 120.4063 120.6797 117.8813 122.0987 120.0198 122.478 115.3427 122.1791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="148">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">43 43 5 5 5 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 10 10 10 23 23 23 3 3 3 6 6 6 23 23 23 3 3 3 11 11 11 13 13 13 3 3 7 7 13 13 3 3 3 7 7 7 11 11 11 4 4 4 12 12 12 24 24 24 4 4 8 8 24 24 5 5 5 25 25 25 26 26 26 3 3 29 29 30 30 4 4 4 31 31 31 32 32 32 1 1 5 5 6 6 17 17 6 6 16 16 9 9 11 11 10 10 36 36 37 37 12 12 15 15 12 12 38 38 16 16 41 41 17 17 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">19 20 6 10 23 6 10 23 6 10 23 7 11 13 7 11 13 7 11 13 14 29 30 14 29 30 14 29 30 8 12 24 8 12 24 8 12 24 15 31 32 15 31 32 15 31 32 8 25 26 8 25 26 8 25 26 1 14 1 14 1 14 33 34 35 33 34 35 33 34 35 7 27 28 7 27 28 7 27 28 16 17 16 17 16 17 6 27 28 6 27 28 6 27 28 11 18 11 18 11 18 16 36 37 16 36 37 16 36 37 9 18 9 18 15 19 15 19 20 38 20 38 39 40 39 40 12 19 12 19 12 19 21 41 21 41 21 42 21 42 2 20 2 20 2 19 2 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-0.0555 179.7793 64.3162 -175.6082 -54.1007 -174.5609 -54.4854 67.0221 -52.7764 67.2992 -171.1933 -66.0394 170.4289 58.1188 163.5908 40.0591 -72.251 50.6892 -72.8425 174.8474 -158.3961 80.5937 -38.7799 -34.5974 -155.6075 85.0189 79.3734 -41.6368 -161.0104 -56.8924 176.9851 60.7737 -179.3962 54.4813 -61.73 61.9976 -64.1249 179.6638 176.281 54.8715 -62.0359 -64.8368 173.7537 56.8463 54.0816 -67.3279 175.7647 58.1823 -64.0031 179.874 170.9921 48.8068 -67.3161 -68.161 169.6536 53.5307 149.8927 -30.536 33.1182 -147.3105 -90.7156 88.8556 54.8716 175.4625 -65.3051 177.4019 -62.0073 57.2252 -54.803 65.7879 -174.9797 52.9361 -69.6972 174.7191 177.875 55.2417 -60.342 -64.9402 172.4265 56.8428 -24.1103 159.0411 -149.1786 33.9728 92.9911 -83.8575 -53.5217 68.9701 -175.6876 68.5865 -168.9217 -53.5794 -175.4524 -52.9607 62.3816 15.2541 -164.8949 136.0977 -44.0512 -105.0446 74.8065 42.9135 -78.5525 166.2299 164.7253 43.2593 -71.9583 -78.9483 159.5858 44.3682 -170.3555 9.7878 10.0675 -169.7892 2.9709 -178.0179 179.8461 -1.1426 178.0439 -1.7617 1.1353 -178.6702 -0.1501 179.7087 179.6796 -0.4616 -12.3421 168.6187 109.8675 -69.1717 -135.3867 45.5741 0.4718 -179.651 179.5367 -0.586 -0.4322 179.7215 179.3751 -0.4711 -179.9283 0.2481 0.1948 -179.6288 179.8932 -0.2715 -0.2572 179.5781</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</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= 12962 LenP2D= 42002.</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= 4.00D-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 8 out of a maximum of 258</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">0.00266 0.00301 0.00452 0.00493 0.00586 0.00742 0.00994 0.01173 0.01231 0.01537 0.01578 0.01683 0.02008 0.02050 0.02052 0.02078 0.02094 0.02108 0.02143 0.02358 0.02861 0.03030 0.03044 0.03153 0.03363 0.03662 0.03820 0.03960 0.04389 0.04462 0.04679 0.04713 0.04909 0.05063 0.05191 0.05304 0.05396 0.05614 0.05639 0.05689 0.05800 0.05919 0.06083 0.07389 0.07901 0.07912 0.07999 0.08040 0.08274 0.08419 0.09106 0.09551 0.11245 0.11588 0.13149 0.13932 0.13945 0.14844 0.15961 0.16000 0.16000 0.16002 0.16024 0.16084 0.16091 0.16286 0.16854 0.18896 0.18950 0.20234 0.21034 0.22529 0.22662 0.23583 0.24084 0.24443 0.24969 0.25065 0.25441 0.26354 0.26980 0.27418 0.27659 0.27817 0.28585 0.28717 0.29099 0.29483 0.29703 0.30415 0.31148 0.31260 0.31291 0.32043 0.32342 0.32381 0.32600 0.32841 0.32912 0.32930 0.32981 0.33068 0.33113 0.33338 0.33404 0.33999 0.34215 0.34442 0.34937 0.35267 0.35313 0.35653 0.35976 0.39783 0.41491 0.43951 0.44920 0.45467 0.47694 0.49492 0.50019 0.59384 0.86750</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.33916384D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00130635 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000089 0.00000075</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="282">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</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">0.000169 0.000017 0.008346 0.001306</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">-2.250624e-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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 15 15 15 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 21 43 4 5 9 22 6 10 23 7 11 13 8 12 24 8 25 26 27 28 14 29 30 15 31 32 14 16 17 33 34 35 18 16 36 37 19 20 38 39 40 21 41 21 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.259 1.4086 0.9893 1.5367 1.5627 1.5546 1.115 1.5637 1.5432 1.1114 1.5413 1.5408 1.5637 1.5591 1.5382 1.1161 1.5542 1.1088 1.1061 1.1077 1.106 1.5294 1.1039 1.1088 1.5416 1.1069 1.1093 1.5172 1.4262 1.4215 1.1048 1.1048 1.1025 1.3571 1.5281 1.1105 1.1074 1.417 1.4071 1.0945 1.096 1.097 1.4108 1.0998 1.4114 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">21 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 14 14 29 4 4 4 15 15 31 1 1 5 6 6 16 5 5 5 33 33 34 9 9 11 10 10 10 16 16 36 12 12 15 12 12 20 14 14 39 16 16 21 17 17 21 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">43 5 9 22 9 22 22 6 10 23 10 23 23 7 11 13 11 13 13 8 12 24 12 24 24 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 5 14 14 16 17 17 33 34 35 34 35 35 11 18 18 16 36 37 36 37 37 15 19 19 20 38 38 39 40 40 21 41 41 21 42 42 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">110.7119 111.8798 121.005 106.6663 104.2888 105.922 106.0657 108.0242 113.7593 109.2781 109.0911 108.9485 107.6574 109.105 100.9602 113.6605 117.2692 110.6822 104.9586 112.3545 111.2535 105.3351 113.9091 106.1684 107.1677 110.6491 109.0587 110.8177 109.5284 110.0659 106.6264 113.2923 109.2311 109.6741 110.4756 107.7889 106.121 102.2222 113.1819 111.0785 112.1189 111.0697 107.2198 110.1783 110.6872 109.1208 109.497 110.2291 107.0793 126.7857 126.1686 107.0327 121.039 121.0606 117.8469 112.4746 109.0721 111.5511 107.6896 107.8286 108.0598 108.5849 128.9673 122.4331 113.3355 108.7776 110.3285 108.5344 109.5724 106.0111 122.1003 119.8438 118.0473 122.4767 119.6412 117.882 122.543 119.5429 117.9133 120.9974 119.0459 119.9564 118.9344 121.7164 119.349 123.0236 117.0754 119.9007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">43 43 5 5 5 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 10 10 10 23 23 23 3 3 3 6 6 6 23 23 23 3 3 3 11 11 11 13 13 13 3 3 7 7 13 13 3 3 3 7 7 7 11 11 11 4 4 4 12 12 12 24 24 24 4 4 8 8 24 24 5 5 5 25 25 25 26 26 26 3 3 29 29 30 30 4 4 4 31 31 31 32 32 32 1 1 5 5 6 6 17 17 6 6 16 16 9 9 11 11 10 10 36 36 37 37 12 12 15 15 12 12 38 38 16 16 41 41 17 17 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">19 20 6 10 23 6 10 23 6 10 23 7 11 13 7 11 13 7 11 13 14 29 30 14 29 30 14 29 30 8 12 24 8 12 24 8 12 24 15 31 32 15 31 32 15 31 32 8 25 26 8 25 26 8 25 26 1 14 1 14 1 14 33 34 35 33 34 35 33 34 35 7 27 28 7 27 28 7 27 28 16 17 16 17 16 17 6 27 28 6 27 28 6 27 28 11 18 11 18 11 18 16 36 37 16 36 37 16 36 37 9 18 9 18 15 19 15 19 20 38 20 38 39 40 39 40 12 19 12 19 12 19 21 41 21 41 21 42 21 42 2 20 2 20 2 19 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">0.1955 -179.9943 60.3959 -178.3364 -58.0005 -176.1238 -54.8561 65.4798 -54.9962 66.2715 -173.3926 -62.6569 173.2205 61.3878 164.8813 40.7586 -71.074 53.189 -70.9337 177.2337 -164.1468 75.0654 -45.6109 -37.1533 -157.9411 81.3826 74.4352 -46.3526 -167.0289 -54.0078 176.9308 61.1415 -178.1304 52.8082 -62.9811 64.5989 -64.4624 179.7483 173.7843 52.5284 -65.0642 -65.5448 173.1992 55.6067 52.54 -68.7159 173.6915 56.1266 -64.4129 178.5079 170.0121 49.4726 -67.6066 -69.6572 169.8033 52.724 152.5586 -28.697 34.2066 -147.049 -89.0917 89.6527 54.3904 173.7943 -66.9167 177.5765 -63.0196 56.2694 -54.9949 64.409 -176.302 51.3641 -72.2459 171.8393 179.03 55.4201 -60.4948 -63.2788 173.1112 57.1964 -22.7273 159.9897 -150.9581 31.7589 91.9279 -85.355 -52.0611 70.8639 -173.6 68.1982 -168.8768 -53.3407 -174.8805 -51.9555 63.5806 19.0644 -159.5473 140.586 -38.0257 -99.4777 81.9106 45.5659 -75.253 168.8574 167.5293 46.7104 -69.1792 -74.9212 164.2598 48.3702 -174.9487 3.7725 6.297 -174.9819 3.6661 -177.4179 -178.9661 -0.0501 177.4672 -2.3929 0.1 -179.7601 -1.0425 178.6303 -179.4834 0.1894 -14.9999 166.0654 105.9562 -72.9784 -138.7061 42.3592 -0.0089 179.833 178.9507 -1.2074 -0.0879 -179.9306 179.7746 -0.0682 179.8273 0.0223 -0.0132 -179.8182 -179.7916 0.0248 0.055</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.619038"
                                 y3="1.524136"
                                 z3="0.305864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.085377"
                                 y3="0.073748"
                                 z3="-0.409037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.758937"
                                 y3="-0.52916"
                                 z3="0.351375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.297567"
                                 y3="-0.70621"
                                 z3="-0.069973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.325406"
                                 y3="0.799991"
                                 z3="-0.243557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.509004"
                                 y3="0.459859"
                                 z3="0.578381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.57921"
                                 y3="1.965676"
                                 z3="0.412847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.066791"
                                 y3="1.832446"
                                 z3="0.157094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.813222"
                                 y3="-1.59294"
                                 z3="-0.019312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.298687"
                                 y3="-2.043983"
                                 z3="0.387206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.827031"
                                 y3="0.645234"
                                 z3="0.083691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.985989"
                                 y3="0.323722"
                                 z3="0.274416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.256221"
                                 y3="0.896357"
                                 z3="-1.774572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.121081"
                                 y3="-0.840258"
                                 z3="0.061525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.727083"
                                 y3="-2.186319"
                                 z3="-0.149308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.549799"
                                 y3="-0.930184"
                                 z3="-0.035767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.827346"
                                 y3="1.447722"
                                 z3="0.364456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.34437"
                                 y3="-1.357739"
                                 z3="0.104599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.930265"
                                 y3="-1.043987"
                                 z3="-0.274366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.196111"
                                 y3="1.359405"
                                 z3="0.133032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.72754"
                                 y3="0.100816"
                                 z3="-0.188533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.776235"
                                 y3="-0.441683"
                                 z3="1.470663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.211647"
                                 y3="-0.63788"
                                 z3="-1.180786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.40374"
                                 y3="0.375308"
                                 z3="1.693012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.787698"
                                 y3="1.993814"
                                 z3="1.499077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.947517"
                                 y3="2.932362"
                                 z3="0.018417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.145203"
                                 y3="2.005425"
                                 z3="-0.916454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.460742"
                                 y3="2.638712"
                                 z3="0.703648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.786682"
                                 y3="-2.455202"
                                 z3="0.667753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.652309"
                                 y3="-1.997778"
                                 z3="-1.035121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.322049"
                                 y3="-2.887159"
                                 z3="0.032269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.297899"
                                 y3="-2.110387"
                                 z3="1.492147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.74414"
                                 y3="0.048743"
                                 z3="-2.268066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.741035"
                                 y3="1.814315"
                                 z3="-2.130099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.21657"
                                 y3="0.920792"
                                 z3="-2.125277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.695607"
                                 y3="-2.486857"
                                 z3="-1.219644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.236653"
                                 y3="-3.019454"
                                 z3="0.378148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.402522"
                                 y3="2.419843"
                                 z3="0.625853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.549054"
                                 y3="-2.418716"
                                 z3="0.083496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.235099"
                                 y3="-0.740438"
                                 z3="0.167109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.367443"
                                 y3="-2.005513"
                                 z3="-0.518841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.849465"
                                 y3="2.225093"
                                 z3="0.19693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.408238"
                                 y3="-0.833174"
                                 z3="-0.627593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 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/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h4,6,10,15-17,20H,1,3,5,7-9H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,20,10,17,8,7,9,19,14,16,21,12,6,4,3,11,5,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3,18.3,21.1/rA:43O1OCCCCCCCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s5;s9s11;s10;s12s15;s12;s14;s16;s17;s2s19s20;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s17;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 10.825858 0.000000 3.521118 7.904112 0.000000 4.877582 6.439353 1.531171 0.000000 2.467184 8.443701 1.562522 2.531976 0.000000 5.244403 5.676267 2.484602 1.559050 2.970716 0.000000 3.073590 7.937303 2.502057 3.002449 1.531828 2.579830 0.000000 4.565100 6.423604 2.911750 2.559217 2.515517 1.546938 1.539666 0.000000 3.617026 9.061722 1.542904 2.667841 2.452421 3.950748 3.791213 4.394004 0.000000 6.076357 6.213257 2.555345 1.534330 3.920703 2.519922 4.427699 3.900414 3.170595 0.000000 1.203788 9.941087 2.393297 3.782477 1.544642 4.368098 2.627662 3.943890 2.459236 4.934122 0.000000 6.713298 4.163481 3.841588 2.528634 4.368439 1.514072 3.927572 2.550278 5.176127 2.909594 5.825028 0.000000 3.210175 8.492563 2.607497 3.051263 1.535604 3.656964 2.527170 3.066138 3.096415 4.454934 2.446150 4.745799 0.000000 2.428584 10.258100 2.400108 3.828122 2.451110 4.836851 3.802342 4.856928 1.511145 4.592317 1.514478 6.220649 3.140826 0.000000 7.365318 4.916308 3.892197 2.509228 5.034838 3.002583 5.337289 4.411614 4.580761 1.532456 6.238603 2.558687 5.292550 6.004778 0.000000 7.585026 3.694255 4.344641 2.856366 5.177288 2.544453 5.063198 3.809969 5.403842 2.546951 6.569640 1.409388 5.427479 6.672195 1.505865 0.000000 7.447007 3.619511 4.994219 3.820109 5.228775 2.529100 4.437156 2.926951 6.419417 4.311222 6.708468 1.406899 5.542752 7.321698 3.831551 2.427272 0.000000 2.978560 11.530485 3.688194 5.091678 3.727084 6.147367 5.031554 6.167080 2.545070 5.691651 2.512898 7.522653 4.260152 1.328939 7.124357 7.906985 8.643788 0.000000 8.945530 2.431455 5.746618 4.246226 6.521857 3.833244 6.315429 4.943327 6.770600 3.824399 7.947158 2.439672 6.654935 8.060924 2.484869 1.405549 2.798774 9.287675 0.000000 8.818382 2.348633 6.251156 4.949860 6.556291 3.821293 5.813793 4.289135 7.607253 5.180499 8.055016 2.444845 6.744328 8.603448 4.329893 2.825076 1.390998 9.919902 2.452130 0.000000 9.467248 1.375891 6.539324 5.090879 7.087730 4.302687 6.604124 5.109169 7.730494 4.954430 8.576199 2.789285 7.205645 8.902036 3.772965 2.414302 2.393886 10.181192 1.397708 1.403520 0.000000 3.647291 8.099622 1.122834 2.151742 2.186754 2.613668 2.636887 3.133580 2.149595 2.836643 2.703857 4.021341 3.542921 2.764568 4.235717 4.606792 5.097696 3.928979 5.997669 6.379819 6.733968 0.000000 5.129282 6.383927 2.180239 1.116224 2.722838 2.195231 3.344906 2.813080 3.004888 2.167064 4.039342 2.805690 2.624261 4.107063 2.687059 3.003680 3.996622 5.339968 4.259337 5.014339 5.091739 3.084900 0.000000 5.335943 6.065521 2.700967 2.183948 3.373261 1.122779 2.846082 2.168800 4.141847 2.751206 4.534556 2.125697 4.401252 4.961185 3.421595 3.049353 2.964625 6.210256 4.280345 4.217115 4.723431 2.338633 3.108692 0.000000 3.108189 8.325435 2.771903 3.460136 2.179706 2.911278 1.106415 2.188259 4.027656 4.679002 2.825042 4.304616 3.484351 3.942486 5.704767 5.451549 4.783745 5.082066 6.713303 6.170456 6.991409 2.435690 4.073256 2.731222 0.000000 3.033604 8.537082 3.482608 3.996167 2.181384 3.530060 1.107116 2.183158 4.607519 5.472243 2.961045 4.726839 2.730462 4.354182 6.303310 5.928579 5.012306 5.472751 7.102492 6.342830 7.253748 3.677300 4.147042 3.856320 1.760332 0.000000 4.942033 6.266938 3.414273 2.874985 2.830154 2.180747 2.177664 1.107867 4.743983 4.256852 4.316139 2.763112 2.780870 5.220683 4.545501 3.895573 3.024178 6.518346 4.902845 4.234220 5.015498 3.921554 2.680350 3.087626 3.093708 2.472382 0.000000 5.215810 6.281212 3.884132 3.515967 3.469973 2.182985 2.167705 1.107735 5.398925 4.696172 4.768993 2.805316 4.069307 5.788666 5.060838 4.200942 2.671015 7.073175 5.153288 3.989387 5.044053 3.883454 3.839174 2.470848 2.470644 2.521008 1.767865 0.000000 4.395864 9.288084 2.205900 3.130320 3.411677 4.400808 4.589894 5.103186 1.102841 3.125270 3.322071 5.536743 4.180824 2.180866 4.594993 5.594520 6.844130 2.839601 6.927950 7.974745 7.983106 2.391637 3.653842 4.386540 4.634955 5.491055 5.568021 6.041110 0.000000 4.250899 9.001686 2.208466 2.853852 2.925910 4.317090 4.353978 4.772515 1.105285 3.276206 3.101165 5.349585 3.013253 2.167897 4.472056 5.403739 6.622455 2.992625 6.694680 7.715965 7.719001 3.076994 2.797744 4.734309 4.806508 5.090477 4.885262 5.849055 1.768353 0.000000 6.164292 7.072258 2.779683 2.183481 4.205306 3.491621 5.027455 4.728151 2.807776 1.105549 4.976479 3.961746 4.617433 4.315473 2.173267 3.475901 5.368448 5.250530 4.644726 6.201389 5.871550 3.188101 2.557919 3.732094 5.303164 6.042281 5.005575 5.621278 2.581636 2.713012 0.000000 6.228426 6.471464 2.834116 2.183234 4.285405 2.736000 4.615487 4.178672 3.497332 1.106935 5.156767 3.202718 5.122059 4.815318 2.177776 2.966219 4.508872 5.858922 4.177542 5.392838 5.228367 2.662154 3.093943 2.496043 4.603719 5.713413 4.771225 4.816865 3.211411 3.886321 1.766056 0.000000 3.509579 9.023136 2.857633 3.374505 2.199625 4.342145 3.495567 4.028796 2.785101 4.548491 2.656918 5.377169 1.095468 2.848383 5.429224 5.828143 6.318922 3.790637 7.050999 7.459906 7.755848 3.893000 2.840273 5.070102 4.346199 3.765351 3.742160 5.080383 3.858832 2.390990 4.447200 5.296701 0.000000 3.089501 9.159540 3.551634 4.070344 2.181889 4.442203 2.799879 3.518972 4.008743 5.519348 2.728920 5.508931 1.097311 3.708706 6.316066 6.317549 6.112615 4.672596 7.491320 7.311135 7.904769 4.357276 3.648597 5.155243 3.756593 2.548690 3.136850 4.354438 5.104785 3.967229 5.712371 6.144841 1.770957 0.000000 4.225075 7.548602 2.920673 2.777765 2.187460 3.240344 2.768639 2.713360 3.647360 4.171147 3.430740 4.046159 1.097481 4.039751 4.714200 4.688038 4.778042 5.215629 5.811724 5.881280 6.305219 3.885917 2.081200 4.183574 3.822761 3.029211 2.119459 3.710450 4.654418 3.430428 4.467176 4.956553 1.764746 1.767031 0.000000 7.634788 5.146247 4.270193 2.909500 5.284379 3.650213 5.763203 4.863932 4.750729 2.174739 6.481374 3.196231 5.231733 6.179526 1.112175 2.134113 4.389888 7.251883 2.822963 4.782884 4.117264 4.845016 2.656660 4.283045 6.292954 6.646283 4.761961 5.612076 4.863557 4.379226 2.408000 3.073943 5.219177 6.246023 4.573075 0.000000 8.224958 5.000024 4.708187 3.460373 5.982229 3.889792 6.278020 5.375468 5.262524 2.169640 7.091185 3.354164 6.336694 6.728293 1.109948 2.152774 4.506081 7.765825 2.682642 4.803537 4.032584 4.893032 3.754510 4.075886 6.525698 7.284284 5.594602 5.939247 5.063215 5.190674 2.585361 2.413745 6.420637 7.377940 5.806671 1.768991 0.000000 7.085689 4.487603 5.107808 4.188897 5.072780 2.725656 4.013207 2.581139 6.612311 4.940528 6.500039 2.165810 5.457741 7.314651 4.719515 3.417911 1.092622 8.634591 3.891338 2.141113 3.383315 5.134593 4.409931 3.051898 4.301391 4.422046 2.765130 1.955624 7.120088 6.915600 5.994990 5.069801 6.362783 5.866695 4.786825 5.289735 5.447460 0.000000 4.057149 11.908608 4.243485 5.525789 4.567159 6.725412 5.923768 6.937795 2.859590 5.867601 3.514705 8.020866 5.028407 2.128643 7.283569 8.235373 9.229971 1.080747 9.585167 10.452028 10.584443 4.479627 5.766949 6.769998 5.968424 6.450530 7.279937 7.879074 2.823719 3.133628 5.248204 6.022144 4.414266 5.541076 5.899272 7.361245 7.814406 9.323806 0.000000 2.785534 12.360784 4.484932 5.942362 4.222235 6.862418 5.390802 6.683402 3.531396 6.666186 2.779539 8.290370 4.720243 2.119005 8.098582 8.789289 9.324961 1.085526 10.179473 10.640519 11.000620 4.655102 6.173274 6.902713 5.387917 5.647560 7.030087 7.519363 3.883637 3.982794 6.292118 6.805332 4.328935 4.900246 5.761975 8.238274 8.775479 9.209035 1.815011 0.000000 9.689964 2.699385 6.361558 4.863331 7.262290 4.708451 7.211176 5.903325 7.209833 4.168594 8.633592 3.424312 7.339662 8.587764 2.672218 2.166454 3.882904 9.753338 1.084170 3.431758 2.162266 6.644431 4.824589 5.125577 7.612645 8.034300 5.837211 6.190769 7.265792 7.038716 4.803369 4.540513 7.606206 8.229076 6.505774 2.803841 2.524467 4.975441 9.943363 10.699759 0.000000 9.495039 2.554009 7.161057 5.929225 7.328282 4.701187 6.437529 4.932072 8.563931 6.242659 8.819884 3.438126 7.492872 9.480791 5.415691 3.911315 2.172864 10.805530 3.428401 1.086448 2.162406 7.254929 5.975749 5.042265 6.767644 6.836012 4.839211 4.437199 8.968700 8.696390 7.273705 6.418000 8.274995 7.949811 6.625000 5.844311 5.862158 2.491873 11.388899 11.474442 4.317719 0.000000 11.314993 0.987174 8.231254 6.730147 8.893326 6.158512 8.527333 7.046081 9.272679 6.310506 10.365922 4.659218 8.909528 10.551848 4.896220 3.904769 4.359981 11.787072 2.511884 3.206160 1.972272 8.458223 6.645829 6.549781 8.926811 9.187776 6.882346 7.014193 9.426317 9.144173 7.067605 6.592482 9.339965 9.642402 7.966000 5.029322 4.815959 5.310274 12.082898 12.668627 2.356067 3.530242 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8781781 0.1594460 0.1415604</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4940 -4.0633 -0.8495</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4118</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.1368 -118.4978 -125.1878</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5180 0.4965 1.2896</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.5293 9.1097 2.4197 1.5180 0.4965 1.2896</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">78.0042 -4.7861 6.1607 37.1409 -136.6392 -28.7610 -1.6348 1.0225 0.5186 18.0809</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8075.1535 -1461.5350 -409.3418 -146.8899 -49.2737 38.6139 -4.2296 12.1921 -5.2028 -1493.1232 -1443.7566 -317.0713 35.1689 14.9172 -27.9311</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.684273"
                                 y3="1.542234"
                                 z3="0.32506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.224626"
                                 y3="0.036341"
                                 z3="-0.303496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.77487"
                                 y3="-0.547628"
                                 z3="0.280957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.295014"
                                 y3="-0.716587"
                                 z3="-0.097004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.36454"
                                 y3="0.79463"
                                 z3="-0.260112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.503696"
                                 y3="0.471533"
                                 z3="0.53197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.614434"
                                 y3="1.973652"
                                 z3="0.390223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.085788"
                                 y3="1.85898"
                                 z3="0.133941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.830055"
                                 y3="-1.61799"
                                 z3="-0.116186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.320817"
                                 y3="-2.048242"
                                 z3="0.381578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.854298"
                                 y3="0.624077"
                                 z3="0.094268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.011797"
                                 y3="0.334353"
                                 z3="0.262225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.331305"
                                 y3="0.911419"
                                 z3="-1.81912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.146159"
                                 y3="-0.864747"
                                 z3="0.083054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.751759"
                                 y3="-2.201427"
                                 z3="-0.171202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.594237"
                                 y3="-0.934378"
                                 z3="-0.029619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.878078"
                                 y3="1.45779"
                                 z3="0.352035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.396501"
                                 y3="-1.362655"
                                 z3="0.25754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.994398"
                                 y3="-1.040502"
                                 z3="-0.220012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.26869"
                                 y3="1.356622"
                                 z3="0.16265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.828479"
                                 y3="0.093429"
                                 z3="-0.125742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.814448"
                                 y3="-0.472963"
                                 z3="1.392778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.191741"
                                 y3="-0.675573"
                                 z3="-1.202864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.356113"
                                 y3="0.375762"
                                 z3="1.634116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.808656"
                                 y3="1.968402"
                                 z3="1.481885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.992199"
                                 y3="2.939716"
                                 z3="0.006198">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.144957"
                                 y3="2.061705"
                                 z3="-0.930326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.41484"
                                 y3="2.656531"
                                 z3="0.714034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.776261"
                                 y3="-2.53131"
                                 z3="0.501439">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.704627"
                                 y3="-1.928656"
                                 z3="-1.173191">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.29653"
                                 y3="-2.905566"
                                 z3="0.051356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.334287"
                                 y3="-2.064514"
                                 z3="1.490722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.824454"
                                 y3="0.057424"
                                 z3="-2.317229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.863288"
                                 y3="1.830593"
                                 z3="-2.12371">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.298044"
                                 y3="0.972834"
                                 z3="-2.198695">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.692524"
                                 y3="-2.467493"
                                 z3="-1.247756">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.267201"
                                 y3="-3.046959"
                                 z3="0.32449">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.462833"
                                 y3="2.444768"
                                 z3="0.578522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.608113"
                                 y3="-2.438022"
                                 z3="0.257999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.23658"
                                 y3="-0.673865"
                                 z3="0.410305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.429984"
                                 y3="-2.025763"
                                 z3="-0.441732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.923933"
                                 y3="2.229289"
                                 z3="0.235745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.51473"
                                 y3="-0.888748"
                                 z3="-0.500389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 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/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h4,6,10,15-17,20H,1,3,5,7-9H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,20,10,17,8,7,9,19,14,16,21,12,6,4,3,11,5,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3,18.3,21.1/rA:43O1OCCCCCCCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s5;s9s11;s10;s12s15;s12;s14;s16;s17;s2s19s20;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s17;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.796807 5.633535 4.799354 4.430671 2.415769 3.083255 5.284134 6.324259 4.656569 0.000000 8.329687 5.055919 4.752566 3.489017 6.045874 3.941166 6.346491 5.444364 5.312077 2.188402 7.141587 3.391516 6.435066 6.778755 1.107391 2.166874 4.546063 7.846890 2.702880 4.839802 4.077364 4.942322 3.742016 4.133086 6.565517 7.354188 5.672472 6.009391 5.072841 5.311566 2.582114 2.462002 6.522333 7.490401 5.936006 1.771438 0.000000 7.208323 4.552973 5.196259 4.249261 5.170086 2.781014 4.108711 2.652596 6.708448 4.981382 6.592083 2.181130 5.575266 7.407911 4.759710 3.435947 1.094464 8.738914 3.889789 2.148984 3.408968 5.241307 4.467284 3.135815 4.391879 4.518831 2.792115 2.063366 7.226022 6.992709 6.043018 5.069165 6.483840 6.003901 4.901400 5.297072 5.501079 0.000000 4.086615 12.101713 4.274093 5.596284 4.608606 6.774569 5.952296 6.998264 2.920630 5.943014 3.532581 8.108583 5.125491 2.154788 7.376172 8.343993 9.338182 1.095990 9.715440 10.581100 10.746068 4.420529 5.880258 6.736696 5.945616 6.485238 7.399830 7.901798 2.843827 3.276888 5.336123 6.080397 4.539583 5.606039 6.020464 7.454360 7.899101 9.438461 0.000000 2.707031 12.501822 4.465369 5.963338 4.195072 6.837987 5.326724 6.657622 3.573931 6.699940 2.731264 8.311086 4.768085 2.124474 8.153844 8.845605 9.360787 1.097043 10.256931 10.702566 11.104577 4.534409 6.256388 6.786975 5.266533 5.588921 7.071397 7.444809 3.928386 4.068987 6.355590 6.802757 4.429089 4.906387 5.823026 8.296805 8.829113 9.243049 1.878941 0.000000 9.817752 2.737174 6.419297 4.915118 7.358884 4.753980 7.295373 5.984549 7.278765 4.190895 8.714257 3.451570 7.499284 8.670270 2.697579 2.175070 3.895333 9.873626 1.099834 3.439742 2.179364 6.691005 4.874698 5.164581 7.653384 8.130256 5.942018 6.275432 7.285267 7.172666 4.832921 4.528865 7.777148 8.419759 6.699911 2.887644 2.511487 4.989615 10.070898 10.785601 0.000000 9.633153 2.606071 7.251709 6.002193 7.444862 4.766125 6.545186 5.024420 8.663125 6.285477 8.924912 3.474481 7.654915 9.584516 5.464388 3.937854 2.189579 10.927666 3.429765 1.093724 2.168336 7.351644 6.056232 5.124059 6.851911 6.956312 4.922034 4.554472 9.056870 8.801621 7.324887 6.409100 8.442285 8.146582 6.798396 5.890886 5.908036 2.494182 11.519909 11.533249 4.336869 0.000000 11.489504 0.989301 8.333327 6.823854 9.040628 6.248893 8.664285 7.177689 9.381067 6.362928 10.495666 4.727998 9.123157 10.676870 4.951503 3.948921 4.411135 11.944726 2.540417 3.244380 1.987077 8.551735 6.746531 6.639553 9.020614 9.342463 7.033067 7.159084 9.488108 9.302184 7.124974 6.598851 9.561198 9.898344 8.209091 5.128807 4.835267 5.356702 12.244948 12.785596 2.375376 3.576966 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8676751 0.1546676 0.1375455</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= 242 242 242 243 244 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="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= 12908 LenP2D= 41705.</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= 4.18D-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= 243 243 243 243 243 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">-886.049605597914</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.201862031499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152256433585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.395414780525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193552749026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.795872647148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.599542133377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.398959704004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.603087056857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.465797369487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066837665483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466248782305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000451412818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466364869370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116087065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466373544574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008675204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466823273306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000449728732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466823442610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466823799605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466824107687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466824128267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466824129991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466824130148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466824130192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.466824130177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-886.466824130</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">8.828136844692e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.421455546937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.973095117859e+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">5.87782874e-01 -1.59862217e+00 -3.34204518e-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">-0.053716653 0.060319133 0.014317927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026642879 -0.001218765 -0.004331934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161021 0.002375292 -0.004546669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001523729 -0.001649686 0.009421361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003980561 -0.001656997 0.015342881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004075843 -0.001174877 0.000044873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005240313 0.009129609 0.000047560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002745538 0.006627873 0.001783347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005357003 -0.008393219 -0.000447534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001488569 -0.003657121 -0.002325467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049299636 -0.051457078 -0.012051688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003493206 0.000723331 0.002092853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004682214 -0.002080257 -0.007042729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020270815 0.006092260 -0.000569135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002511801 -0.013115249 -0.001705239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947183 -0.004885145 -0.000883779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001653337 0.008373291 0.001574384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026917596 -0.006074894 0.001627372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003923876 0.009164394 0.002406730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000572648 0.000646555 0.000616804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349459 0.002300139 0.000040475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000352536 0.002098128 -0.006026097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000604787 -0.001541848 0.004318028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003919270 -0.000905582 -0.005035064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149362 -0.002373859 0.001531686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596018 0.000476187 -0.000762583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001730790 -0.000196919 0.000551581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002623784 -0.000063118 -0.000497463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000931032 -0.001450768 0.000291802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001304366 0.000108226 -0.002489123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143744 -0.001045105 -0.001229340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155802 0.002799245 0.001615763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003257848 -0.004789747 -0.003191124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003274489 0.004181678 0.000357511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002468733 0.000526754 -0.002330837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001340920 -0.000060733 0.000864232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000702382 0.000947886 -0.001204214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000610986 0.000844403 -0.000136170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001922236 -0.012129841 -0.000348896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004019436 0.009056501 0.000536783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003698621 -0.008649052 -0.001999089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003795901 0.002661058 0.000029073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000399103 -0.000882082 -0.000258855</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060319133</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011019639</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479142773110</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479161080227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018307117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479161045154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479161140906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479161159077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479161162007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479161162142</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">-886.479161162144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-886.479161162</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.819205683583e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.383782947981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.954760412423e+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"/>
                  </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">-18.790372 -18.753974 -9.980175 -9.963935 -9.922073 -9.916174 -9.914678 -9.910271 -9.908375 -9.908239 -9.908055 -9.905968 -9.904788 -9.903515 -9.903313 -9.901189 -9.898672 -9.897908 -9.895364 -9.894082 -9.892911 -0.967077 -0.946548 -0.797821 -0.780911 -0.743093 -0.725235 -0.701225 -0.686011 -0.663731 -0.657102 -0.633544 -0.603980 -0.593862 -0.570994 -0.562443 -0.533788 -0.522580 -0.503054 -0.489879 -0.479805 -0.451335 -0.439997 -0.430387 -0.424424 -0.418857 -0.406591 -0.401906 -0.392646 -0.387940 -0.376524 -0.372567 -0.369151 -0.358393 -0.353859 -0.351829 -0.350046 -0.344750 -0.331870 -0.327956 -0.323471 -0.320127 -0.318828 -0.312082 -0.307422 -0.297443 -0.292225 -0.287814 -0.276845 -0.270726 -0.265103 -0.251506 -0.238947 -0.218440 -0.194486 -0.189442 -0.096691 -0.037939 -0.021815 0.014557 0.032388 0.073294 0.076117 0.083750 0.087903 0.090622 0.097055 0.102169 0.108054 0.111136 0.116608 0.121861 0.126203 0.129434 0.138856 0.140753 0.144568 0.151306 0.151835 0.162006 0.164066 0.167629 0.171466 0.175882 0.179180 0.186385 0.188194 0.193930 0.204646 0.208527 0.210353 0.211317 0.222459 0.226742 0.231284 0.237609 0.240215 0.250938 0.257942 0.267124 0.272711 0.274143 0.278939 0.287596 0.289749 0.296037 0.306836 0.313244 0.316327 0.324980 0.327582 0.334288 0.339715 0.341682 0.344546 0.361249 0.364531 0.372229 0.376774 0.384341 0.385538 0.390939 0.392340 0.398457 0.404925 0.413426 0.418038 0.424851 0.431837 0.438336 0.440824 0.449063 0.458839 0.471161 0.474425 0.479000 0.482887 0.504426 0.509654 0.513739 0.519955 0.523461 0.530890 0.538461 0.548374 0.555999 0.573383 0.578222 0.585892 0.590204 0.610918 0.620060 0.635770 0.638608 0.662855 0.668692 0.695364 0.705152 0.714753 0.723856 0.749100 0.773721 0.795453 0.807406 0.825327 0.841926 0.854114 0.862971 0.871748 0.875428 0.904604 0.911291 0.928377 0.930580 0.935281 0.948124 0.956406 0.971864 0.988188 0.992077 1.009448 1.025360 1.041199 1.056453 1.061081 1.075481 1.083867 1.102886 1.105755 1.119227 1.127429 1.144066 1.150805 1.171710 1.187719 1.208073 1.215921 1.229162 1.232656 1.251690 1.259446 1.307083 1.310185 1.336305 1.356509 1.420652 1.440093 1.470520 1.515484 1.619736 1.628535 1.708035 1.733196 22.323282 22.423506 22.522027 22.545645 22.575134 22.607107 22.607419 22.627566 22.642063 22.658864 22.677199 22.695693 22.697885 22.701092 22.728005 22.738816 22.749834 22.762806 22.806858 41.521496 41.554811</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.819205683583D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3824.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T21:22:42.000+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">-0.128609 -0.431526 -0.170564 -0.081192 0.311765 -0.190307 -0.540475 -0.490604 -0.698498 -0.533787 -0.154616 0.253654 -0.816509 0.560224 -0.589326 0.322280 -0.327191 -0.785080 -0.611233 -0.440184 0.318973 0.241198 0.244727 0.224568 0.220513 0.224201 0.224904 0.199292 0.237141 0.230759 0.224008 0.225207 0.234358 0.244335 0.234969 0.223210 0.224667 0.224523 0.236650 0.261094 0.234497 0.256184 0.351800</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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                         units="nonsi:debye">0.5484237 -1.6512899 -0.3400866</array>
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                        id="a29"
                        x3="-2.77626126"
                        y3="-2.53130963"
                        z3="0.50143912"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.70462714"
                        y3="-1.92865561"
                        z3="-1.17319148"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.2965304"
                        y3="-2.90556564"
                        z3="0.05135628"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.33428688"
                        y3="-2.06451361"
                        z3="1.4907218"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.82445379"
                        y3="0.05742444"
                        z3="-2.31722907"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.86328785"
                        y3="1.8305925"
                        z3="-2.12370952"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.29804415"
                        y3="0.97283368"
                        z3="-2.1986949"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.69252417"
                        y3="-2.46749296"
                        z3="-1.24775629"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.2672011"
                        y3="-3.04695901"
                        z3="0.32448988"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.46283274"
                        y3="2.44476818"
                        z3="0.57852183"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.60811337"
                        y3="-2.43802218"
                        z3="0.25799946"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.23658009"
                        y3="-0.67386465"
                        z3="0.41030526"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.4299841"
                        y3="-2.02576331"
                        z3="-0.44173174"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.92393321"
                        y3="2.22928887"
                        z3="0.23574539"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.51473045"
                        y3="-0.88874814"
                        z3="-0.50038927"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22O2/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h4,6,10,15-17,20H,1,3,5,7-9H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,20,10,17,8,7,9,19,14,16,21,12,6,4,3,11,5,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3,18.3,21.1/rA:43O1OCCCCCCCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s5;s9s11;s10;s12s15;s12;s14;s16;s17;s2s19s20;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s17;s18;s18;s19;s20;s2;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189014</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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="-4.68427"
                        y3="1.54223"
                        z3="0.32506"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.22463"
                        y3="0.03634"
                        z3="-0.3035"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.77487"
                        y3="-0.54763"
                        z3="0.28096"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29501"
                        y3="-0.71659"
                        z3="-0.0970"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.36454"
                        y3="0.79463"
                        z3="-0.26011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5037"
                        y3="0.47153"
                        z3="0.53197"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.61443"
                        y3="1.97365"
                        z3="0.39022"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.08579"
                        y3="1.85898"
                        z3="0.13394"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.83006"
                        y3="-1.61799"
                        z3="-0.11619"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.32082"
                        y3="-2.04824"
                        z3="0.38158"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.8543"
                        y3="0.62408"
                        z3="0.09427"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0118"
                        y3="0.33435"
                        z3="0.26223"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.3313"
                        y3="0.91142"
                        z3="-1.81912"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.14616"
                        y3="-0.86475"
                        z3="0.08305"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.75176"
                        y3="-2.20143"
                        z3="-0.1712"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.59424"
                        y3="-0.93438"
                        z3="-0.02962"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.87808"
                        y3="1.45779"
                        z3="0.35204"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.3965"
                        y3="-1.36266"
                        z3="0.25754"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9944"
                        y3="-1.0405"
                        z3="-0.22001"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.26869"
                        y3="1.35662"
                        z3="0.16265"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.82848"
                        y3="0.09343"
                        z3="-0.12574"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.81445"
                        y3="-0.47296"
                        z3="1.39278"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.19174"
                        y3="-0.67557"
                        z3="-1.20286"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.35611"
                        y3="0.37576"
                        z3="1.63412"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.80866"
                        y3="1.9684"
                        z3="1.48189"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.9922"
                        y3="2.93972"
                        z3="0.0062"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.14496"
                        y3="2.0617"
                        z3="-0.93033"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.41484"
                        y3="2.65653"
                        z3="0.71403"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.77626"
                        y3="-2.53131"
                        z3="0.50144"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.70463"
                        y3="-1.92866"
                        z3="-1.17319"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.29653"
                        y3="-2.90557"
                        z3="0.05136"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.33429"
                        y3="-2.06451"
                        z3="1.49072"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.82445"
                        y3="0.05742"
                        z3="-2.31723"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.86329"
                        y3="1.83059"
                        z3="-2.12371"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.29804"
                        y3="0.97283"
                        z3="-2.19869"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.69252"
                        y3="-2.46749"
                        z3="-1.24776"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.2672"
                        y3="-3.04696"
                        z3="0.32449"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.46283"
                        y3="2.44477"
                        z3="0.57852"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.60811"
                        y3="-2.43802"
                        z3="0.2580"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.23658"
                        y3="-0.67387"
                        z3="0.41031"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.42998"
                        y3="-2.02576"
                        z3="-0.44173"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.92393"
                        y3="2.22929"
                        z3="0.23575"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.51473"
                        y3="-0.88875"
                        z3="-0.50039"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 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/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h4,6,10,15-17,20H,1,3,5,7-9H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,20,10,17,8,7,9,19,14,16,21,12,6,4,3,11,5,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3,18.3,21.1/rA:43O1OCCCCCCCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s5;s9s11;s10;s12s15;s12;s14;s16;s17;s2s19s20;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s17;s18;s18;s19;s20;s2;/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-23929.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=000189014-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189014</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">0.000124 0.000031 0.014101 0.003655</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.527604e-07</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">1660.6228046946</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="-4.684273"
                                 y3="1.542234"
                                 z3="0.32506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.224626"
                                 y3="0.036341"
                                 z3="-0.303496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.77487"
                                 y3="-0.547628"
                                 z3="0.280957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.295014"
                                 y3="-0.716587"
                                 z3="-0.097004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.36454"
                                 y3="0.79463"
                                 z3="-0.260112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.503696"
                                 y3="0.471533"
                                 z3="0.53197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.614434"
                                 y3="1.973652"
                                 z3="0.390223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.085788"
                                 y3="1.85898"
                                 z3="0.133941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.830055"
                                 y3="-1.61799"
                                 z3="-0.116186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.320817"
                                 y3="-2.048242"
                                 z3="0.381578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.854298"
                                 y3="0.624077"
                                 z3="0.094268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.011797"
                                 y3="0.334353"
                                 z3="0.262225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.331305"
                                 y3="0.911419"
                                 z3="-1.81912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.146159"
                                 y3="-0.864747"
                                 z3="0.083054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.751759"
                                 y3="-2.201427"
                                 z3="-0.171202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.594237"
                                 y3="-0.934378"
                                 z3="-0.029619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.878078"
                                 y3="1.45779"
                                 z3="0.352035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.396501"
                                 y3="-1.362655"
                                 z3="0.25754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.994398"
                                 y3="-1.040502"
                                 z3="-0.220012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.26869"
                                 y3="1.356622"
                                 z3="0.16265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.828479"
                                 y3="0.093429"
                                 z3="-0.125742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.814448"
                                 y3="-0.472963"
                                 z3="1.392778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.191741"
                                 y3="-0.675573"
                                 z3="-1.202864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.356113"
                                 y3="0.375762"
                                 z3="1.634116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.808656"
                                 y3="1.968402"
                                 z3="1.481885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.992199"
                                 y3="2.939716"
                                 z3="0.006198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.144957"
                                 y3="2.061705"
                                 z3="-0.930326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.41484"
                                 y3="2.656531"
                                 z3="0.714034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.776261"
                                 y3="-2.53131"
                                 z3="0.501439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.704627"
                                 y3="-1.928656"
                                 z3="-1.173191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.29653"
                                 y3="-2.905566"
                                 z3="0.051356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.334287"
                                 y3="-2.064514"
                                 z3="1.490722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.824454"
                                 y3="0.057424"
                                 z3="-2.317229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.863288"
                                 y3="1.830593"
                                 z3="-2.12371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.298044"
                                 y3="0.972834"
                                 z3="-2.198695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.692524"
                                 y3="-2.467493"
                                 z3="-1.247756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.267201"
                                 y3="-3.046959"
                                 z3="0.32449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.462833"
                                 y3="2.444768"
                                 z3="0.578522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.608113"
                                 y3="-2.438022"
                                 z3="0.257999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.23658"
                                 y3="-0.673865"
                                 z3="0.410305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.429984"
                                 y3="-2.025763"
                                 z3="-0.441732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.923933"
                                 y3="2.229289"
                                 z3="0.235745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.51473"
                                 y3="-0.888748"
                                 z3="-0.500389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 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/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h4,6,10,15-17,20H,1,3,5,7-9H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,20,10,17,8,7,9,19,14,16,21,12,6,4,3,11,5,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3,18.3,21.1/rA:43O1OCCCCCCCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s5;s9s11;s10;s12s15;s12;s14;s16;s17;s2s19s20;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s17;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 11.030271 0.000000 3.582470 8.042048 0.000000 4.954392 6.566220 1.536677 0.000000 2.506491 8.622683 1.562729 2.567746 0.000000 5.301343 5.797968 2.508697 1.563706 2.993086 0.000000 3.100690 8.104646 2.528741 3.035728 1.541327 2.600563 0.000000 4.613341 6.582909 2.943871 2.594351 2.545747 1.559143 1.554216 0.000000 3.690506 9.206473 1.554610 2.690600 2.461332 3.987494 3.825451 4.436540 0.000000 6.160003 6.298395 2.579510 1.543241 3.962932 2.530875 4.463284 3.936119 3.218832 0.000000 1.259022 10.103878 2.394111 3.808211 1.540796 4.382575 2.631717 3.965883 2.473910 4.965423 0.000000 6.804431 4.261077 3.888070 2.560253 4.431367 1.538164 3.981612 2.596306 5.234345 2.924110 5.875646 0.000000 3.245288 8.733088 2.617014 3.124511 1.563730 3.709226 2.554102 3.123246 3.089765 4.542732 2.462342 4.850519 0.000000 2.478244 10.417032 2.400571 3.858198 2.458752 4.858840 3.815821 4.889570 1.529445 4.630729 1.517203 6.276174 3.172811 0.000000 7.462157 5.003164 3.921302 2.529730 5.091972 3.032627 5.392378 4.467281 4.619139 1.541631 6.283456 2.585664 5.392296 6.052834 0.000000 7.696500 3.767894 4.397173 2.898231 5.256621 2.581149 5.132818 3.874550 5.467885 2.564803 6.635340 1.426214 5.556100 6.741697 1.528145 0.000000 7.562871 3.694539 5.067216 3.872733 5.319732 2.577357 4.522194 2.998836 6.500957 4.339668 6.788697 1.421485 5.670106 7.403137 3.864226 2.438994 0.000000 2.991690 11.718470 3.712281 5.154442 3.756944 6.184811 5.045055 6.212719 2.606053 5.759613 2.520348 7.600180 4.345038 1.357097 7.210061 8.007358 8.742568 0.000000 9.071216 2.477999 5.811914 4.303383 6.618566 3.877722 6.396601 5.017987 6.849630 3.856507 8.029422 2.460383 6.810408 8.148092 2.525779 1.417026 2.795509 9.408550 0.000000 8.956359 2.405435 6.337569 5.019264 6.670405 3.885223 5.919769 4.383454 7.701834 5.217924 8.156239 2.479620 6.905473 8.703476 4.371054 2.844194 1.407090 10.040886 2.442922 0.000000 9.633001 1.408574 6.646847 5.187209 7.228365 4.390819 6.731462 5.228253 7.847432 5.016288 8.701759 2.853465 7.402644 9.028058 3.838572 2.461192 2.427718 10.335246 1.410807 1.411450 0.000000 3.665643 8.231856 1.115028 2.141841 2.154400 2.647046 2.651612 3.164000 2.149306 2.839610 2.655299 4.070634 3.535526 2.702915 4.260452 4.655386 5.179841 3.861531 6.055236 6.470330 6.837776 0.000000 5.237945 6.518086 2.173567 1.111429 2.787711 2.192974 3.402995 2.867444 3.004949 2.158099 4.097068 2.832316 2.734236 4.162547 2.677639 3.034000 4.048795 5.449256 4.315429 5.088211 5.191740 3.067831 0.000000 5.336645 6.189426 2.687895 2.148015 3.341482 1.116100 2.825523 2.155397 4.146115 2.728716 4.490028 2.150602 4.408399 4.920885 3.442224 3.081182 3.028997 6.165194 4.322119 4.293665 4.814444 2.343056 3.074720 0.000000 3.128744 8.453051 2.788149 3.463115 2.172856 2.913748 1.108817 2.190251 4.057006 4.677474 2.813777 4.330537 3.505283 3.930316 5.726843 5.486004 4.847965 5.046543 6.754657 6.248903 7.081776 2.442997 4.100353 2.691821 0.000000 3.049900 8.720190 3.504896 4.032324 2.193388 3.549346 1.106102 2.195156 4.635695 5.510960 2.972769 4.783874 2.749685 4.372572 6.362393 6.003772 5.102480 5.492071 7.192541 6.459829 7.391915 3.687896 4.215898 3.839081 1.776173 0.000000 5.016703 6.438741 3.458549 2.933753 2.890024 2.189897 2.201604 1.107703 4.801424 4.317833 4.371568 2.809095 2.871408 5.291950 4.618699 3.973255 3.078817 6.621558 4.994640 4.323993 5.143622 3.957350 2.771341 3.076256 3.105490 2.493074 0.000000 5.233919 6.454020 3.904999 3.541130 3.484335 2.194370 2.165440 1.105995 5.430482 4.717442 4.768702 2.854280 4.123542 5.796572 5.115736 4.265843 2.763253 7.080532 5.230079 4.104382 5.172516 3.901814 3.891703 2.460062 2.450929 2.524889 1.769343 0.000000 4.501709 9.394505 2.233023 3.131763 3.436765 4.447035 4.653697 5.162204 1.103860 3.136816 3.359229 5.585226 4.175567 2.197521 4.589579 5.628007 6.921473 2.879392 6.970281 8.053703 8.069367 2.440566 3.609453 4.421062 4.705841 5.549067 5.628433 6.094425 0.000000 4.267415 9.184179 2.210482 2.904053 2.892345 4.354517 4.342901 4.786763 1.108831 3.403663 3.073214 5.424600 2.936430 2.188166 4.575780 5.511289 6.705291 3.100570 6.824537 7.823342 7.869794 3.081503 2.808148 4.749678 4.799922 5.059601 4.909388 5.858040 1.781210 0.000000 6.253809 7.162835 2.792504 2.194001 4.250309 3.503734 5.065419 4.769919 2.846870 1.106873 5.011780 3.983706 4.712575 4.357246 2.177345 3.499810 5.404389 5.332241 4.686594 6.246588 5.940627 3.165603 2.560648 3.701106 5.299859 6.086432 5.082558 5.646425 2.547883 2.872769 0.000000 6.289145 6.506067 2.865836 2.175730 4.303927 2.716512 4.616860 4.172664 3.576954 1.109345 5.169415 3.174556 5.188122 4.847202 2.188599 2.948901 4.491559 5.903836 4.167928 5.380286 5.240938 2.675760 3.075917 2.444583 4.566913 5.714776 4.787797 4.785185 3.297285 4.043499 1.782435 0.000000 3.556020 9.270459 2.866755 3.453485 2.233097 4.400682 3.530775 4.093181 2.766159 4.648668 2.682721 5.488132 1.104815 2.891135 5.536205 5.964817 6.450183 3.906595 7.218068 7.625641 7.960609 3.881440 2.951317 5.082369 4.372293 3.794545 3.841620 5.141686 3.827369 2.295146 4.558498 5.383378 0.000000 3.065226 9.440482 3.552888 4.146287 2.189741 4.498473 2.810687 3.579427 3.990486 5.608953 2.712417 5.630086 1.104836 3.712199 6.431806 6.466441 6.263512 4.720631 7.674315 7.504479 8.134672 4.332681 3.777034 5.157745 3.759196 2.554498 3.244552 4.413739 5.091677 3.880801 5.809506 6.201650 1.784121 0.000000 4.261467 7.814049 2.947515 2.877033 2.219746 3.309698 2.793606 2.774168 3.660092 4.290154 3.451629 4.173588 1.102487 4.085932 4.846438 4.846875 4.917459 5.318360 5.998221 6.059024 6.527233 3.905852 2.220998 4.217010 3.846888 3.035132 2.208314 3.775288 4.664212 3.383604 4.594317 5.049929 1.783803 1.786438 0.000000 7.695141 5.263151 4.248019 2.887942 5.298741 3.635741 5.774315 4.877484 4.738758 2.170733 6.490460 3.198800 5.285329 6.199199 1.110526 2.155780 4.401445 7.330816 2.896754 4.821798 4.201363 4.821765 2.600663 4.263248 6.275856 6.662394 4.796807 5.633535 4.799354 4.430671 2.415768 3.083255 5.284134 6.324260 4.656569 0.000000 8.329687 5.055919 4.752567 3.489017 6.045874 3.941165 6.346491 5.444364 5.312077 2.188402 7.141586 3.391516 6.435066 6.778756 1.107391 2.166874 4.546063 7.846891 2.702880 4.839801 4.077363 4.942323 3.742015 4.133086 6.565517 7.354188 5.672471 6.009391 5.072841 5.311565 2.582114 2.462002 6.522333 7.490401 5.936006 1.771438 0.000000 7.208324 4.552973 5.196259 4.249261 5.170086 2.781014 4.108712 2.652597 6.708449 4.981381 6.592083 2.181130 5.575267 7.407912 4.759710 3.435947 1.094463 8.738915 3.889789 2.148984 3.408968 5.241307 4.467284 3.135815 4.391880 4.518832 2.792115 2.063367 7.226022 6.992709 6.043018 5.069166 6.483841 6.003902 4.901400 5.297072 5.501079 0.000000 4.086614 12.101713 4.274093 5.596283 4.608605 6.774569 5.952296 6.998263 2.920629 5.943014 3.532581 8.108582 5.125490 2.154788 7.376172 8.343993 9.338181 1.095990 9.715440 10.581099 10.746067 4.420529 5.880258 6.736696 5.945615 6.485237 7.399829 7.901797 2.843827 3.276887 5.336123 6.080397 4.539582 5.606039 6.020463 7.454359 7.899101 9.438461 0.000000 2.707031 12.501822 4.465369 5.963337 4.195072 6.837987 5.326723 6.657621 3.573930 6.699940 2.731264 8.311086 4.768085 2.124474 8.153843 8.845605 9.360787 1.097042 10.256931 10.702565 11.104576 4.534409 6.256388 6.786975 5.266533 5.588921 7.071397 7.444809 3.928386 4.068987 6.355590 6.802757 4.429089 4.906388 5.823026 8.296804 8.829113 9.243049 1.878941 0.000000 9.817752 2.737174 6.419297 4.915118 7.358883 4.753979 7.295372 5.984549 7.278765 4.190895 8.714257 3.451569 7.499284 8.670270 2.697579 2.175069 3.895333 9.873627 1.099834 3.439742 2.179363 6.691005 4.874698 5.164581 7.653384 8.130256 5.942018 6.275433 7.285267 7.172666 4.832921 4.528865 7.777148 8.419759 6.699911 2.887644 2.511487 4.989614 10.070897 10.785601 0.000000 9.633153 2.606071 7.251708 6.002193 7.444861 4.766125 6.545186 5.024420 8.663125 6.285477 8.924912 3.474481 7.654915 9.584516 5.464388 3.937854 2.189579 10.927666 3.429764 1.093725 2.168336 7.351644 6.056231 5.124059 6.851911 6.956312 4.922034 4.554472 9.056869 8.801621 7.324887 6.409100 8.442285 8.146582 6.798395 5.890886 5.908036 2.494181 11.519908 11.533249 4.336868 0.000000 11.489504 0.989301 8.333327 6.823853 9.040627 6.248893 8.664285 7.177689 9.381067 6.362928 10.495666 4.727998 9.123157 10.676869 4.951503 3.948920 4.411134 11.944726 2.540416 3.244380 1.987077 8.551735 6.746530 6.639553 9.020614 9.342463 7.033067 7.159084 9.488107 9.302183 7.124973 6.598850 9.561198 9.898344 8.209091 5.128807 4.835267 5.356701 12.244947 12.785595 2.375376 3.576966 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="-4.665798"
                                 y3="-1.533874"
                                 z3="-0.308515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.250347"
                                 y3="-0.060002"
                                 z3="0.267998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.748952"
                                 y3="0.54602"
                                 z3="-0.29636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.267263"
                                 y3="0.713767"
                                 z3="0.074901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.341523"
                                 y3="-0.788277"
                                 z3="0.260986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.525178"
                                 y3="-0.483834"
                                 z3="-0.543939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.597724"
                                 y3="-1.976837"
                                 z3="-0.379152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.067841"
                                 y3="-1.864847"
                                 z3="-0.129141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.799049"
                                 y3="1.6243"
                                 z3="0.092769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.351639"
                                 y3="2.038038"
                                 z3="-0.419934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.831844"
                                 y3="-0.616247"
                                 z3="-0.090298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.03464"
                                 y3="-0.34912"
                                 z3="-0.28064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.303511"
                                 y3="-0.888503"
                                 z3="1.821038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.118442"
                                 y3="0.873636"
                                 z3="-0.094065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.784941"
                                 y3="2.192055"
                                 z3="0.126465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.622494"
                                 y3="0.920588"
                                 z3="-0.004314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.896671"
                                 y3="-1.476516"
                                 z3="-0.361266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.367604"
                                 y3="1.374076"
                                 z3="-0.269758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.023644"
                                 y3="1.023781"
                                 z3="0.180325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.288252"
                                 y3="-1.378255"
                                 z3="-0.177549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.853425"
                                 y3="-0.114041"
                                 z3="0.095458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.79249"
                                 y3="0.459609"
                                 z3="-1.407181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.160456"
                                 y3="0.684218"
                                 z3="1.180791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.374266"
                                 y3="-0.399334"
                                 z3="-1.646556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.795558"
                                 y3="-1.982575"
                                 z3="-1.470162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.977596"
                                 y3="-2.937394"
                                 z3="0.016435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.16573"
                                 y3="-2.056994"
                                 z3="0.936471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.428053"
                                 y3="-2.670325"
                                 z3="-0.702305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.744107"
                                 y3="2.530766"
                                 z3="-0.534773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.669016"
                                 y3="1.945806"
                                 z3="1.145969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.261595"
                                 y3="2.901026"
                                 z3="-0.096881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.361476"
                                 y3="2.042399"
                                 z3="-1.529227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.792002"
                                 y3="-0.027487"
                                 z3="2.311594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.837699"
                                 y3="-1.802476"
                                 z3="2.1372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.269215"
                                 y3="-0.949515"
                                 z3="2.197848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.730221"
                                 y3="2.469828"
                                 z3="1.200297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.301693"
                                 y3="3.030406"
                                 z3="-0.379944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.477216"
                                 y3="-2.464382"
                                 z3="-0.575805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.575443"
                                 y3="2.45012"
                                 z3="-0.281035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.210597"
                                 y3="0.686672"
                                 z3="-0.412376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.463418"
                                 y3="2.009807"
                                 z3="0.39005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.940183"
                                 y3="-2.25397"
                                 z3="-0.243452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.544347"
                                 y3="0.866106"
                                 z3="0.45402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 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/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h4,6,10,15-17,20H,1,3,5,7-9H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,20,10,17,8,7,9,19,14,16,21,12,6,4,3,11,5,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3,18.3,21.1/rA:43O1OCCCCCCCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s5;s9s11;s10;s12s15;s12;s14;s16;s17;s2s19s20;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s17;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8676751 0.1546676 0.1375455</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= 12908 LenP2D= 41705.</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= 4.18D-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= 243 243 243 243 243 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">-886.083111189565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.224198413316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141087223751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.366646815597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142448402281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.622345437349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.744301378248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.111737659541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.489392222192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.459385600775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.347647941234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.475263135356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015877534582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.478140370737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002877235381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.478601711386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000461340649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.478606475612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004764227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479161655394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000555179781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479160585790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001069604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479162660877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002075087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479162830466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479162876358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479162883109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479162883449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479162883580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.479162883567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-886.479162884</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">8.819205545685e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.383782950184e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.954760428037e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532916521.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215656 IEndB=      215656 NGot=   939524096 MDV=   414898136</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898136 LenY=   414833179</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="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= 939523408 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=532713475.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 4.02D+02 1.02D+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= 1.09D+02 2.50D+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= 4.56D-01 7.29D-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= 1.82D-04 9.91D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.85D-08 1.27D-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= 3.15D-12 3.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.05D-15 3.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 594 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 203.90 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">283.650 -9.843 202.617 10.746 5.093 125.425</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">441.642 -15.238 396.922 30.226 20.151 227.319</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">PT4731.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T21:42:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.79037 -18.75397 -9.98017 -9.96393 -9.92207 -9.91617 -9.91468 -9.91027 -9.90837 -9.90824 -9.90805 -9.90597 -9.90479 -9.90352 -9.90331 -9.90119 -9.89867 -9.89791 -9.89536 -9.89408 -9.89291 -0.96708 -0.94655 -0.79782 -0.78091 -0.74309 -0.72523 -0.70123 -0.68601 -0.66373 -0.65710 -0.63354 -0.60398 -0.59386 -0.57099 -0.56244 -0.53379 -0.52258 -0.50305 -0.48988 -0.47981 -0.45134 -0.44000 -0.43039 -0.42442 -0.41886 -0.40659 -0.40191 -0.39265 -0.38794 -0.37652 -0.37257 -0.36915 -0.35839 -0.35386 -0.35183 -0.35005 -0.34475 -0.33187 -0.32796 -0.32347 -0.32013 -0.31883 -0.31208 -0.30742 -0.29744 -0.29222 -0.28781 -0.27684 -0.27073 -0.26510 -0.25151 -0.23895 -0.21844 -0.19449 -0.18944</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.09669 -0.03794 -0.02181 0.01456 0.03239 0.07329 0.07612 0.08375 0.08790 0.09062 0.09706 0.10217 0.10805 0.11114 0.11661 0.12186 0.12620 0.12943 0.13886 0.14075 0.14457 0.15131 0.15183 0.16201 0.16407 0.16763 0.17147 0.17588 0.17918 0.18639 0.18819 0.19393 0.20465 0.20853 0.21035 0.21132 0.22246 0.22674 0.23128 0.23761 0.24021 0.25094 0.25794 0.26712 0.27271 0.27414 0.27894 0.28759 0.28975 0.29604 0.30684 0.31324 0.31633 0.32498 0.32758 0.33429 0.33972 0.34168 0.34454 0.36125 0.36453 0.37223 0.37677 0.38434 0.38554 0.39094 0.39234 0.39846 0.40493 0.41343 0.41804 0.42485 0.43184 0.43833 0.44083 0.44906 0.45884 0.47116 0.47442 0.47900 0.48289 0.50442 0.50965 0.51374 0.51995 0.52346 0.53089 0.53846 0.54837 0.55600 0.57339 0.57822 0.58589 0.59020 0.61092 0.62006 0.63577 0.63861 0.66286 0.66869 0.69536 0.70515 0.71476 0.72386 0.74910 0.77372 0.79545 0.80741 0.82533 0.84192 0.85411 0.86297 0.87175 0.87543 0.90460 0.91129 0.92838 0.93058 0.93528 0.94812 0.95641 0.97186 0.98819 0.99207 1.00945 1.02536 1.04120 1.05645 1.06108 1.07548 1.08387 1.10289 1.10576 1.11923 1.12743 1.14407 1.15081 1.17171 1.18772 1.20807 1.21592 1.22916 1.23266 1.25169 1.25945 1.30708 1.31019 1.33630 1.35651 1.42065 1.44009 1.47052 1.51549 1.61974 1.62854 1.70803 1.73320 22.32328 22.42351 22.52203 22.54565 22.57513 22.60711 22.60742 22.62757 22.64206 22.65886 22.67720 22.69569 22.69788 22.70109 22.72800 22.73882 22.74983 22.76281 22.80686 41.52150 41.55481</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">-0.177213 -0.436912 -0.157724 -0.095452 0.302026 -0.170148 -0.526014 -0.484380 -0.685312 -0.509759 -0.125622 0.249727 -0.794611 0.532427 -0.585717 0.318656 -0.346883 -0.752993 -0.582338 -0.410909 0.293552 0.233441 0.235954 0.209989 0.214659 0.225830 0.223498 0.199018 0.238400 0.227288 0.219247 0.219101 0.229737 0.241843 0.235209 0.222443 0.225638 0.225833 0.233544 0.260610 0.223055 0.249759 0.351501</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">-0.177213 -0.085410 0.075717 0.140502 0.302026 0.039841 -0.085526 -0.061863 -0.219623 -0.071411 -0.125622 0.249727 -0.087822 0.532427 -0.137636 0.318656 -0.121050 -0.258839 -0.359283 -0.161150 0.293552</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.55370117e-01 1.65286223e+00 3.20584230e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.83649911e+02 -9.84344171e+00 2.02616688e+02 1.07462666e+01 5.09265359e+00 1.25425097e+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">-15.4076 -8.1948 0.0005 0.0006 0.0007 5.4680 28.8653 55.9751 77.6693</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">28.7153 55.9613 77.6679 96.0606 111.1169 158.9188 163.0586 204.1367 215.1851 226.6622 234.7969 258.9265 270.7613 283.0436 300.2931 334.8871 348.5051 355.7140 364.9555 390.6372 401.5539 432.3748 438.6676 457.2062 483.7249 506.6112 519.1018 536.1070 559.1959 598.9624 605.3872 629.0463 648.4788 698.1224 711.8631 725.4715 781.0854 790.1789 811.4985 825.7092 826.2585 841.1914 859.6637 886.4774 904.7454 911.7744 920.8844 935.8955 951.6481 974.8493 983.6299 991.2362 1005.4085 1018.2479 1023.2812 1055.7494 1069.7725 1090.3043 1102.1086 1120.1906 1127.1851 1133.9898 1136.9283 1156.9862 1161.5396 1174.6800 1185.5069 1206.8890 1217.2970 1227.8834 1242.3198 1244.6476 1255.9787 1259.8810 1275.3350 1287.4499 1293.4939 1295.2313 1314.8864 1324.5951 1329.8215 1338.1252 1341.6959 1354.8230 1377.9216 1382.6105 1385.8146 1414.2088 1427.0745 1455.8615 1456.7546 1463.8586 1469.9841 1472.9865 1482.7663 1489.8181 1500.8838 1601.3665 1616.3540 1620.0705 1673.0427 2899.4472 2917.6838 2956.2965 2960.0780 2972.2696 2976.4270 2979.4450 2986.4378 2990.8864 3016.2910 3034.4646 3038.5419 3049.1273 3054.5370 3078.9631 3087.1314 3091.7764 3095.3739 3143.7026 3172.1180 3196.1101 3580.3748</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.6167 4.5438 3.8509 4.2631 4.7957 1.8941 3.7860 1.8455 3.3740 1.7526 3.8328 3.2846 3.0036 3.3758 3.0069 2.9303 1.1243 3.4279 2.7592 3.2616 3.5211 3.9533 2.7452 4.0912 2.6415 3.4169 3.8842 3.9618 2.7583 2.5727 3.4472 2.7475 1.8592 2.9855 3.9276 4.2407 2.6750 2.5898 2.1560 1.9907 1.5711 1.7152 1.9045 2.5100 2.5554 1.9446 2.3357 1.7659 1.3761 1.6525 1.8703 1.6434 2.1706 2.2154 1.9572 3.2461 2.7462 1.8235 2.2301 2.2220 1.8618 1.3616 1.5815 2.0697 1.4809 1.4480 1.4998 1.8463 1.7672 1.8011 1.5920 1.4555 2.1685 2.1699 1.6442 1.4231 1.5992 1.3907 1.3722 1.3292 1.5403 1.5874 1.4496 1.5884 1.4638 2.2450 1.6646 1.1764 3.3775 1.0869 1.1154 1.0773 1.0916 1.0831 1.0674 1.0612 2.7422 6.5873 10.7184 6.6102 6.7454 1.0800 1.0805 1.0644 1.0774 1.0678 1.0646 1.0622 1.0577 1.0404 1.0939 1.1019 1.0976 1.1020 1.0968 1.0992 1.0609 1.0907 1.0981 1.0875 1.0960 1.1151 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0022 0.0084 0.0137 0.0232 0.0349 0.0282 0.0593 0.0453 0.0920 0.0531 0.1245 0.1297 0.1297 0.1593 0.1598 0.1936 0.0805 0.2556 0.2165 0.2932 0.3345 0.4354 0.3112 0.5039 0.3642 0.5167 0.6167 0.6709 0.5082 0.5438 0.7444 0.6405 0.4607 0.8573 1.1727 1.3150 0.9616 0.9527 0.8365 0.7997 0.6319 0.7151 0.8292 1.1622 1.2324 0.9525 1.1670 0.9113 0.7343 0.9252 1.0662 0.9514 1.2927 1.3534 1.2074 2.1318 1.8517 1.2772 1.5959 1.6428 1.3937 1.0316 1.2044 1.6324 1.1772 1.1772 1.2419 1.5845 1.5429 1.6000 1.4476 1.3285 2.0154 2.0293 1.5756 1.3898 1.5765 1.3746 1.3978 1.3740 1.6049 1.6747 1.5375 1.7178 1.6375 2.5286 1.8835 1.3862 4.0526 1.3573 1.3946 1.3601 1.3897 1.3845 1.3827 1.3878 3.6396 9.9527 16.4988 10.2220 11.1243 5.3496 5.4196 5.4807 5.5622 5.5581 5.5566 5.5554 5.5578 5.4832 5.8637 5.9779 5.9707 6.0367 6.0293 6.1398 5.9572 6.1427 6.1989 6.3324 6.4978 6.7115 8.0509</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.2645 0.2044 2.9746 1.0515 0.6035 0.3018 0.0961 0.6202 1.3852 1.2312 0.2562 1.9438 1.9242 4.0934 1.9080 1.0168 136.6171 6.5379 0.0277 2.0407 0.4078 0.6846 10.6835 24.0370 1.4121 1.2992 2.0217 0.4189 6.0842 2.1850 2.5233 4.6170 2.5572 3.4481 3.3083 2.4071 10.1864 0.5067 6.5641 2.3301 7.5737 20.4902 25.6565 4.7667 36.2112 3.7256 0.3880 4.3719 0.3437 22.2578 12.3481 54.6115 86.6598 6.7511 1.5846 7.7589 2.0207 0.2223 4.9031 2.3043 59.9478 38.2130 163.5498 6.5179 3.9316 19.9122 7.1538 4.6108 2.0913 12.3560 5.3250 0.5832 45.3409 16.9296 6.5698 3.9711 10.2552 1.0869 0.7306 0.4042 6.4432 3.1920 1.5385 1.2587 10.0853 14.3403 6.6583 28.8371 41.2659 2.0596 10.3133 12.5133 7.1302 7.9369 11.5281 9.2709 83.0942 9.9168 136.4533 65.8487 13.3520 14.2477 14.1440 27.7731 8.0429 39.3397 10.6944 41.1076 22.7441 31.8428 35.6911 48.2577 34.6299 44.8118 32.5492 20.2865 10.8367 25.7973 26.7818 10.6948 10.7974 4.4549 37.2556</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 0.01 0.07 -0.04 -0.02 0.21 -0.01 0.01 -0.03 0.01 0.01 -0.09 0.02 -0.01 -0.04 0.00 0.01 -0.11 -0.01 0.02 -0.12 0.00 0.00 -0.16 0.01 0.00 0.05 -0.01 0.00 -0.14 0.00 0.00 0.05 -0.01 0.01 -0.05 0.11 -0.06 -0.05 0.00 0.00 0.11 0.00 0.03 -0.19 -0.01 0.01 -0.09 -0.01 -0.01 0.07 -0.01 0.01 0.22 -0.02 0.01 -0.01 -0.02 -0.02 0.15 -0.03 -0.01 0.11 -0.05 0.04 -0.04 0.05 0.03 -0.09 0.03 0.05 -0.11 -0.04 0.07 -0.12 0.00 0.00 -0.15 0.03 -0.07 -0.18 -0.02 0.03 -0.23 -0.03 0.01 0.07 0.08 -0.03 0.05 -0.01 0.01 -0.14 -0.05 -0.03 -0.14 0.13 -0.08 0.00 0.14 -0.07 -0.05 0.13 -0.05 -0.11 0.03 0.13 -0.21 0.00 -0.02 -0.27 -0.01 -0.02 0.10 -0.01 0.01 0.27 -0.02 0.01 0.26 -0.02 0.01 -0.03 -0.03 -0.03 0.25 -0.04 -0.01 0.18 -0.01 -0.04 0.24 -0.03 -0.05 0.16 0.00 0.00 -0.06 0.00 0.01 -0.07 0.02 0.02 0.02 -0.01 0.02 -0.09 0.00 0.00 0.04 0.01 0.02 -0.04 -0.01 0.01 -0.10 0.02 0.02 -0.01 0.00 -0.01 0.09 0.00 0.02 -0.10 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                        z3="-0.260112"/>
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                        z3="-1.81912"/>
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                        id="a33"
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                        z3="-2.12371"/>
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                        x3="-1.298044"
                        y3="0.972834"
                        z3="-2.198695"/>
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                        id="a36"
                        x3="1.692524"
                        y3="-2.467493"
                        z3="-1.247756"/>
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                        id="a37"
                        x3="2.267201"
                        y3="-3.046959"
                        z3="0.32449"/>
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                        id="a38"
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                        id="a42"
                        x3="4.923933"
                        y3="2.229289"
                        z3="0.235745"/>
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                        id="a43"
                        x3="6.51473"
                        y3="-0.888748"
                        z3="-0.500389"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22O2/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h4,6,10,15-17,20H,1,3,5,7-9H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,20,10,17,8,7,9,19,14,16,21,12,6,4,3,11,5,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3,18.3,21.1/rA:43O1OCCCCCCCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s5;s9s11;s10;s12s15;s12;s14;s16;s17;s2s19s20;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s17;s18;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
