<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251529</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-0.34442"
                        y3="-0.5993"
                        z3="1.21899"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.6003"
                        y3="-1.69605"
                        z3="1.64178"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.19351"
                        y3="-1.81389"
                        z3="1.08693"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.57546"
                        y3="-1.17183"
                        z3="0.8680"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.67149"
                        y3="-0.40073"
                        z3="-0.4560"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.11823"
                        y3="-2.5952"
                        z3="2.39395"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.69176"
                        y3="-2.6314"
                        z3="-0.07934"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.99736"
                        y3="0.28232"
                        z3="-0.59328"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.99071"
                        y3="-0.66222"
                        z3="1.49644"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.16919"
                        y3="1.56666"
                        z3="-0.94179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.51244"
                        y3="0.75095"
                        z3="1.60393"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.37403"
                        y3="-3.63586"
                        z3="-0.62185"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.54434"
                        y3="1.05076"
                        z3="0.55138"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.04556"
                        y3="2.51127"
                        z3="-1.23743"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.53972"
                        y3="2.16262"
                        z3="-1.0716"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.64177"
                        y3="0.19389"
                        z3="0.37309"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.42324"
                        y3="2.20407"
                        z3="-0.23678"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.61099"
                        y3="0.49346"
                        z3="-0.58587"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.39925"
                        y3="2.49871"
                        z3="-1.19381"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.49346"
                        y3="1.64685"
                        z3="-1.36963"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.35072"
                        y3="-1.96012"
                        z3="0.91255"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.78872"
                        y3="-0.47898"
                        z3="1.70817"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.52548"
                        y3="-1.09066"
                        z3="-1.31406"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.83101"
                        y3="0.32754"
                        z3="-0.51204"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.3530"
                        y3="-1.96555"
                        z3="3.2588"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.80818"
                        y3="-3.44584"
                        z3="2.39521"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.10449"
                        y3="-3.00094"
                        z3="2.55134"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.30139"
                        y3="-2.34702"
                        z3="-0.43705"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.85538"
                        y3="-0.35894"
                        z3="-0.3945"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.96179"
                        y3="0.88494"
                        z3="2.61543"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.66393"
                        y3="1.47139"
                        z3="1.55572"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.3536"
                        y3="-3.95102"
                        z3="-0.29203"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.99541"
                        y3="-4.22379"
                        z3="-1.44705"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.1875"
                        y3="3.4790"
                        z3="-0.74078"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.07327"
                        y3="2.11308"
                        z3="-0.9077"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.96904"
                        y3="2.70189"
                        z3="-2.31641"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.66994"
                        y3="2.65513"
                        z3="-2.04424"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.71204"
                        y3="2.92076"
                        z3="-0.2956"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.3384"
                        y3="1.41648"
                        z3="-0.97778"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.72547"
                        y3="-0.71329"
                        z3="0.9775"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.57348"
                        y3="2.87111"
                        z3="-0.10907"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.46033"
                        y3="-0.17437"
                        z3="-0.72364"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.30407"
                        y3="3.39519"
                        z3="-1.8043"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.25126"
                        y3="1.87851"
                        z3="-2.11511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C18H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,15,6,7,20,18,19,5,8,16,17,4,11,10,13,9,3,2,1/E:(2,3)(7,8)(11,12)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:44OO1CCCCC3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s1s2;s8;s9;s7;s11;s10;s10;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s6;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/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-17532.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=000251529.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">000251529</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 9 9 4 6 7 5 21 22 8 23 24 25 26 27 12 28 10 29 11 14 15 13 30 31 32 33 16 17 34 35 36 37 38 39 18 40 19 41 20 42 20 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4878 1.3651 1.2089 1.5395 1.5246 1.5101 1.5352 1.1065 1.1097 1.4978 1.1107 1.1135 1.0952 1.0953 1.1032 1.3299 1.0932 1.3418 1.0895 1.5102 1.4974 1.5001 1.5042 1.1149 1.1141 1.0806 1.0817 1.4037 1.4021 1.097 1.1012 1.0984 1.098 1.0985 1.097 1.396 1.0933 1.3983 1.0878 1.3994 1.0892 1.3978 1.0888 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">3 1 1 1 4 4 6 3 3 3 5 5 21 4 4 4 8 8 23 3 3 3 25 25 26 3 3 12 5 5 10 1 1 2 8 8 14 9 9 9 13 13 30 7 7 32 11 11 16 10 10 10 34 34 35 10 10 10 37 37 38 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 4 6 7 6 7 7 5 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 12 28 28 10 29 29 2 11 11 14 15 15 13 30 31 30 31 31 32 33 33 16 17 17 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">122.5867 100.6291 108.3053 108.7161 112.3324 114.4706 111.609 112.8479 109.0319 108.9802 110.4093 109.1072 106.2407 111.314 110.2456 108.947 109.1989 111.4256 105.5555 111.8236 111.5852 110.8645 108.0927 107.203 107.0404 123.6057 114.4402 121.9396 125.0063 114.3325 120.6578 123.8495 108.012 128.1297 123.9857 121.314 114.6994 111.9438 108.4371 109.8093 109.5366 111.3021 105.575 124.1128 122.8307 113.0565 120.2346 119.87 119.8837 111.7175 112.044 110.8373 107.3175 107.4981 107.1816 111.2976 110.8777 112.8016 107.3141 107.1282 107.1459 119.9381 119.7464 120.31 119.8508 120.3879 119.7613 120.2181 119.7827 119.9992 120.2693 119.7508 119.9798 119.8394 120.0499 120.1105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">9 9 9 3 3 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 4 4 6 6 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 3 3 28 28 5 5 29 29 1 1 1 2 2 2 8 8 8 15 15 15 8 8 8 14 14 14 9 9 30 30 31 31 11 11 17 17 11 11 16 16 13 13 40 40 13 13 41 41 16 16 42 42 17 17 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">3 3 3 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">4 6 7 2 11 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 12 28 12 28 12 28 8 23 24 8 23 24 8 23 24 10 29 10 29 10 29 32 33 32 33 14 15 14 15 13 30 31 13 30 31 34 35 36 34 35 36 37 38 39 37 38 39 16 17 16 17 16 17 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">176.7121 58.7229 -62.7193 0.9441 -178.0496 65.929 -171.0026 -55.44 -179.0741 -56.0057 59.5569 -50.4375 72.6309 -171.8065 52.721 173.9318 -66.8552 -57.5178 63.6931 -177.094 172.3626 -66.4265 52.7864 -166.7865 14.5728 -55.1845 126.1748 73.8148 -104.8259 -176.3339 62.3242 -53.0686 61.3673 -59.9745 -175.3674 -55.0369 -176.3788 68.2283 131.3631 -49.3024 -106.6863 72.6483 9.5255 -171.14 1.0084 -178.9697 179.5501 -0.428 -0.4152 179.2096 -179.7103 -0.0855 -117.2577 121.7884 6.8962 63.8048 -57.1491 -172.0413 -134.1472 -13.6857 105.9919 46.2057 166.6672 -73.6552 -127.615 113.0077 -7.1654 52.0425 -67.3348 172.4921 -51.5493 129.6937 68.7658 -109.9912 -174.8649 6.3781 -178.6125 2.2423 0.1443 -179.0009 178.5105 -1.5557 -0.2509 179.683 0.0864 -179.8625 179.2268 -0.7222 0.1277 -179.9436 -179.8066 0.1221 -0.21 179.9017 179.7389 -0.1494 0.1026 179.9908 -179.8259 0.0623</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">230</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14196 NPrTT= 71368 LenC2= 12410 LenP2D= 38642.</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= 248 RedAO= T EigKep= 9.71D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 22 out of a maximum of 230</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="126">0.00085 0.00108 0.00170 0.00272 0.00349 0.00432 0.00664 0.00712 0.00833 0.01373 0.01470 0.01517 0.01647 0.01806 0.02058 0.02090 0.02098 0.02104 0.02109 0.02115 0.02117 0.02123 0.02896 0.03055 0.03371 0.03493 0.03747 0.04261 0.04366 0.04711 0.04871 0.05337 0.05525 0.05588 0.05827 0.06460 0.06980 0.07044 0.07257 0.07369 0.07991 0.08523 0.09025 0.09253 0.09880 0.12527 0.12802 0.13228 0.14287 0.15707 0.15910 0.15963 0.15997 0.15997 0.16000 0.16000 0.16001 0.16002 0.16010 0.16014 0.16022 0.16056 0.16088 0.16095 0.16137 0.16235 0.17645 0.19651 0.21712 0.21964 0.22006 0.22052 0.22269 0.22540 0.22829 0.23511 0.23810 0.24991 0.25133 0.25260 0.27202 0.28176 0.29107 0.30360 0.30936 0.31551 0.31782 0.32079 0.32192 0.32352 0.32397 0.32602 0.32620 0.32693 0.32880 0.33117 0.33330 0.33549 0.33836 0.33883 0.33931 0.34008 0.34089 0.34125 0.34266 0.34415 0.34454 0.34690 0.34919 0.34978 0.35055 0.35098 0.35509 0.35862 0.36942 0.37480 0.41720 0.41774 0.45394 0.45852 0.45888 0.47368 0.51830 0.59364 0.60995 0.92705</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.63930828D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00133187 0.00000079</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000055 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.90743 2.62539 2.37112 2.92255 2.92485 2.87990 2.93466 2.09389 2.09076 2.86344 2.09318 2.08322 2.08859 2.08727 2.07983 2.56045 2.07338 2.57959 2.08426 2.89016 2.87067 2.87524 2.89142 2.08995 2.08078 2.07101 2.07058 2.68125 2.67722 2.09449 2.08215 2.09469 2.09480 2.09502 2.08633 2.66850 2.07110 2.67267 2.07270 2.67388 2.07102 2.67075 2.07099 2.07083 2.12580 1.78840 1.89484 1.89767 1.92897 2.01524 1.93035 2.01937 1.88115 1.88378 1.91810 1.89800 1.85650 1.94502 1.90260 1.89517 1.90932 1.95264 1.85646 1.92075 1.90197 1.94547 1.89294 1.90432 1.89750 2.19688 1.99887 2.08489 2.23760 2.00207 2.04348 2.18804 1.92361 2.17146 2.17582 2.10882 1.99854 1.95003 1.86249 1.90843 1.91552 1.92937 1.89614 2.14616 2.10563 2.03136 2.10388 2.10171 2.07760 1.92879 1.97321 1.92996 1.88408 1.85905 1.88436 1.93836 1.93847 1.95207 1.85914 1.88548 1.88673 2.10144 2.08290 2.09875 2.10453 2.08706 2.09159 2.09945 2.08983 2.09391 2.09611 2.09098 2.09609 2.08722 2.09835 2.09761 3.08474 1.04381 -1.05730 -0.00211 3.12670 0.95574 3.11015 -1.17443 2.97208 -1.15669 0.84192 -1.10381 1.05060 3.04921 0.88938 2.96299 -1.22594 -1.05925 1.01436 3.10862 2.97009 -1.23948 0.85478 -2.40010 0.81897 -0.40251 2.81656 1.80409 -1.26003 3.06842 0.95931 -1.05630 0.93351 -1.17560 3.09197 -1.09219 3.08189 1.06627 2.00778 -1.12413 -2.17024 0.98104 -0.11772 3.03356 0.05812 -3.07476 3.11876 -0.01412 0.00573 -3.13967 3.13744 -0.00796 -1.86646 2.32293 0.27513 1.26250 -0.83130 -2.87910 -2.14966 -0.03570 2.07946 0.99552 3.10948 -1.05854 -2.10890 2.10868 -0.00094 1.02925 -1.03635 3.13721 -1.09667 2.04745 0.96570 -2.17337 3.05692 -0.08215 -3.13473 0.02131 0.00437 -3.12278 3.13315 -0.00859 -0.00596 3.13549 0.00040 3.14106 3.12742 -0.01511 0.00277 -3.13972 -3.13868 0.00202 -0.00364 3.13914 3.13889 -0.00152 0.00206 -3.14072 -3.13864 0.00177</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="220">-0.00020 0.00007 -0.00004 0.00003 -0.00001 0.00007 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00000 0.00008 -0.00001 -0.00003 -0.00001 -0.00007 0.00007 -0.00003 0.00004 0.00001 -0.00002 0.00005 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00004 -0.00004 -0.00005 0.00000 0.00004 0.00003 -0.00006 0.00003 -0.00006 0.00003 0.00002 -0.00001 0.00001 -0.00007 0.00007 -0.00002 0.00002 0.00005 0.00003 -0.00008 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00012 0.00014 0.00011 0.00010 0.00004 0.00000 0.00006 0.00006 -0.00003 0.00003 0.00003 -0.00007 -0.00001 -0.00001 -0.00019 -0.00018 -0.00014 -0.00014 -0.00014 -0.00009 -0.00009 -0.00009 -0.00005 -0.00022 -0.00002 -0.00022 -0.00003 -0.00026 -0.00006 0.00012 0.00014 0.00012 0.00005 0.00007 0.00005 0.00004 0.00006 0.00004 -0.00124 -0.00125 -0.00126 -0.00126 -0.00124 -0.00125 0.00010 0.00017 -0.00011 -0.00003 0.00001 0.00011 0.00001 0.00011 0.00055 0.00047 0.00047 0.00049 0.00041 0.00041 0.00070 0.00066 0.00069 0.00061 0.00057 0.00060 -0.00096 -0.00098 -0.00094 -0.00087 -0.00089 -0.00085 -0.00102 -0.00106 -0.00097 -0.00101 -0.00091 -0.00096 -0.00006 -0.00006 -0.00001 -0.00002 0.00007 0.00008 0.00003 0.00004 -0.00001 -0.00004 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00004 0.00003 0.00000 0.00002 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="220">2.90724 2.62546 2.37108 2.92259 2.92484 2.87997 2.93469 2.09387 2.09077 2.86345 2.09316 2.08323 2.08861 2.08726 2.07984 2.56045 2.07337 2.57958 2.08426 2.89021 2.87067 2.87524 2.89143 2.08994 2.08078 2.07102 2.07060 2.68127 2.67721 2.09451 2.08217 2.09468 2.09480 2.09502 2.08634 2.66851 2.07109 2.67267 2.07270 2.67389 2.07102 2.67075 2.07099 2.07083 2.12586 1.78837 1.89484 1.89776 1.92896 2.01522 1.93034 2.01929 1.88123 1.88375 1.91814 1.89801 1.85648 1.94507 1.90258 1.89515 1.90930 1.95262 1.85649 1.92073 1.90200 1.94551 1.89294 1.90428 1.89751 2.19687 1.99891 2.08485 2.23755 2.00208 2.04352 2.18807 1.92355 2.17149 2.17577 2.10885 1.99857 1.95002 1.86250 1.90837 1.91559 1.92934 1.89616 2.14621 2.10566 2.03129 2.10390 2.10169 2.07760 1.92881 1.97320 1.92996 1.88404 1.85906 1.88439 1.93837 1.93846 1.95207 1.85915 1.88549 1.88670 2.10144 2.08290 2.09876 2.10453 2.08706 2.09159 2.09944 2.08983 2.09391 2.09611 2.09099 2.09608 2.08723 2.09835 2.09761 3.08485 1.04395 -1.05719 -0.00200 3.12674 0.95574 3.11021 -1.17437 2.97205 -1.15666 0.84195 -1.10388 1.05059 3.04920 0.88919 2.96281 -1.22608 -1.05939 1.01423 3.10853 2.97000 -1.23957 0.85473 -2.40032 0.81895 -0.40273 2.81653 1.80382 -1.26010 3.06855 0.95945 -1.05618 0.93356 -1.17553 3.09202 -1.09215 3.08195 1.06631 2.00654 -1.12538 -2.17149 0.97978 -0.11896 3.03231 0.05822 -3.07459 3.11865 -0.01415 0.00574 -3.13957 3.13745 -0.00785 -1.86590 2.32339 0.27560 1.26299 -0.83089 -2.87869 -2.14896 -0.03504 2.08015 0.99613 3.11005 -1.05794 -2.10986 2.10770 -0.00188 1.02838 -1.03724 3.13636 -1.09769 2.04639 0.96473 -2.17438 3.05601 -0.08310 -3.13479 0.02124 0.00436 -3.12279 3.13322 -0.00851 -0.00593 3.13553 0.00039 3.14103 3.12741 -0.01514 0.00275 -3.13974 -3.13871 0.00199 -0.00362 3.13914 3.13893 -0.00150 0.00206 -3.14070 -3.13863 0.00180</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000024 0.000006 0.005399 0.001332</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">-4.330555e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 9 9 4 6 7 5 21 22 8 23 24 25 26 27 12 28 10 29 11 14 15 13 30 31 32 33 16 17 34 35 36 37 38 39 18 40 19 41 20 42 20 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.5385 1.3893 1.2547 1.5465 1.5478 1.524 1.553 1.108 1.1064 1.5153 1.1077 1.1024 1.1052 1.1045 1.1006 1.3549 1.0972 1.3651 1.1029 1.5294 1.5191 1.5215 1.5301 1.106 1.1011 1.0959 1.0957 1.4189 1.4167 1.1084 1.1018 1.1085 1.1085 1.1086 1.104 1.4121 1.096 1.4143 1.0968 1.415 1.0959 1.4133 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">3 1 1 1 4 4 6 3 3 3 5 5 21 4 4 4 8 8 23 3 3 3 25 25 26 3 3 12 5 5 10 1 1 2 8 8 14 9 9 9 13 13 30 7 7 32 11 11 16 10 10 10 34 34 35 10 10 10 37 37 38 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 4 6 7 6 7 7 5 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 12 28 28 10 29 29 2 11 11 14 15 15 13 30 31 30 31 31 32 33 33 16 17 17 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">121.7995 102.468 108.5662 108.7286 110.5216 115.465 110.6009 115.7012 107.7822 107.9329 109.899 108.7471 106.3697 111.4416 109.011 108.5851 109.3962 111.8779 106.3671 110.0511 108.975 111.4674 108.4577 109.1095 108.7189 125.8721 114.5269 119.4553 128.2048 114.7102 117.0829 125.3656 110.2145 124.4156 124.6654 120.8263 114.508 111.7287 106.7126 109.3451 109.7511 110.5445 108.6409 122.9661 120.6437 116.3885 120.5433 120.419 119.0375 110.5118 113.0564 110.5784 107.9496 106.5159 107.9657 111.0596 111.066 111.8455 106.5209 108.0303 108.1014 120.4036 119.3416 120.2496 120.5809 119.5798 119.8393 120.2895 119.7382 119.9722 120.0985 119.8044 120.0971 119.589 120.2264 120.1845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">9 9 9 3 3 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 4 4 6 6 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 3 3 28 28 5 5 29 29 1 1 1 2 2 2 8 8 8 15 15 15 8 8 8 14 14 14 9 9 30 30 31 31 11 11 17 17 11 11 16 16 13 13 40 40 13 13 41 41 16 16 42 42 17 17 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">3 3 3 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">4 6 7 2 11 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 12 28 12 28 12 28 8 23 24 8 23 24 8 23 24 10 29 10 29 10 29 32 33 32 33 14 15 14 15 13 30 31 13 30 31 34 35 36 34 35 36 37 38 39 37 38 39 16 17 16 17 16 17 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">176.7424 59.8058 -60.5788 -0.1207 179.1469 54.7598 178.1985 -67.2896 170.2877 -66.2736 48.2383 -63.2436 60.1951 174.707 50.9576 169.7668 -70.2411 -60.6905 58.1187 178.1108 170.1739 -71.0169 48.9752 -137.5154 46.9235 -23.0619 161.377 103.3665 -72.1946 175.8077 54.9646 -60.5218 53.4864 -67.3567 177.157 -62.5777 176.5792 61.0928 115.0372 -64.4079 -124.3455 56.2095 -6.7446 173.8103 3.33 -176.1708 178.6917 -0.8091 0.3281 -179.8899 179.7619 -0.4562 -106.9402 133.0938 15.7637 72.3358 -47.6302 -164.9603 -123.1665 -2.0455 119.1445 57.0393 178.1603 -60.6497 -120.831 120.8187 -0.0538 58.9719 -59.3784 179.7491 -62.8345 117.3102 55.3305 -124.5248 175.1486 -4.7068 -179.6069 1.2207 0.2504 -178.922 179.5162 -0.492 -0.3413 179.6505 0.023 179.9697 179.1878 -0.8655 0.1588 -179.8924 -179.833 0.1158 -0.2085 179.8594 179.8449 -0.0873 0.1181 -179.9497 -179.8305</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.344419"
                                 y3="-0.599299"
                                 z3="1.218994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.600296"
                                 y3="-1.696046"
                                 z3="1.64178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.193512"
                                 y3="-1.813893"
                                 z3="1.086935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.575463"
                                 y3="-1.171834"
                                 z3="0.868001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.671488"
                                 y3="-0.400728"
                                 z3="-0.456003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.118226"
                                 y3="-2.595199"
                                 z3="2.393952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.691762"
                                 y3="-2.631397"
                                 z3="-0.079338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.997357"
                                 y3="0.282315"
                                 z3="-0.59328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.990709"
                                 y3="-0.662218"
                                 z3="1.496443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.169192"
                                 y3="1.566656"
                                 z3="-0.941785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.512442"
                                 y3="0.750952"
                                 z3="1.603933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.374033"
                                 y3="-3.635855"
                                 z3="-0.621849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.54434"
                                 y3="1.050763"
                                 z3="0.551375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.045561"
                                 y3="2.511266"
                                 z3="-1.237434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.539723"
                                 y3="2.162623"
                                 z3="-1.071598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.641767"
                                 y3="0.193893"
                                 z3="0.373091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.423238"
                                 y3="2.204074"
                                 z3="-0.236781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.610985"
                                 y3="0.493461"
                                 z3="-0.585872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.399253"
                                 y3="2.498709"
                                 z3="-1.193808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.493464"
                                 y3="1.646847"
                                 z3="-1.369631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.350718"
                                 y3="-1.960117"
                                 z3="0.912548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.788717"
                                 y3="-0.478984"
                                 z3="1.708166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.52548"
                                 y3="-1.090659"
                                 z3="-1.314057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.83101"
                                 y3="0.32754"
                                 z3="-0.512035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.353001"
                                 y3="-1.965548"
                                 z3="3.258801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.808175"
                                 y3="-3.445841"
                                 z3="2.395209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.104489"
                                 y3="-3.000939"
                                 z3="2.551343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.301389"
                                 y3="-2.347023"
                                 z3="-0.437053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.855384"
                                 y3="-0.358939"
                                 z3="-0.394498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.96179"
                                 y3="0.884937"
                                 z3="2.615431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.663933"
                                 y3="1.471392"
                                 z3="1.555715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.353605"
                                 y3="-3.951022"
                                 z3="-0.292026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.995412"
                                 y3="-4.223793"
                                 z3="-1.447054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.187495"
                                 y3="3.4790"
                                 z3="-0.740775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.073272"
                                 y3="2.113081"
                                 z3="-0.907695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.969043"
                                 y3="2.701892"
                                 z3="-2.316413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.669942"
                                 y3="2.655132"
                                 z3="-2.044244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.712037"
                                 y3="2.920761"
                                 z3="-0.295595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.338396"
                                 y3="1.416483"
                                 z3="-0.977776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.725467"
                                 y3="-0.713285"
                                 z3="0.977498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.573483"
                                 y3="2.871114"
                                 z3="-0.109069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.460326"
                                 y3="-0.174369"
                                 z3="-0.723635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.304069"
                                 y3="3.395193"
                                 z3="-1.804303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.251261"
                                 y3="1.878505"
                                 z3="-2.115106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,15,6,7,20,18,19,5,8,16,17,4,11,10,13,9,3,2,1/E:(2,3)(7,8)(11,12)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:44OO1CCCCC3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s1s2;s8;s9;s7;s11;s10;s10;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s6;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.272338 0.000000 1.487830 2.850808 0.000000 2.329925 4.279076 1.539468 0.000000 2.874073 4.932209 2.561661 1.535191 0.000000 2.441909 2.960507 1.524598 2.545198 3.917980 0.000000 2.436336 3.015072 1.510053 2.564392 3.006173 2.510049 0.000000 4.171994 6.343747 3.883138 2.504331 1.497772 5.049063 4.436306 0.000000 1.365102 1.208933 2.502973 3.656806 4.158378 2.998257 3.031742 5.489981 0.000000 4.897879 7.113861 4.939483 3.648921 2.519861 6.144638 5.519056 1.341833 6.126778 0.000000 2.327937 2.448867 3.764028 4.577081 4.803642 4.329119 4.374037 5.950231 1.510235 6.279094 0.000000 3.697226 4.211117 2.504411 3.120014 3.489547 3.200540 1.329943 4.715369 4.349906 5.914507 5.703501 0.000000 3.393133 3.102444 4.739685 5.590400 5.506950 5.486576 4.942515 6.685398 2.498245 6.896897 1.504187 6.220490 0.000000 4.796438 6.897488 5.247835 4.268381 3.038137 6.555728 5.773087 2.507802 5.816920 1.497412 5.652209 6.400004 6.048132 0.000000 6.313969 8.557547 6.273874 4.864924 3.895702 7.361830 6.889843 2.478556 7.564463 1.500128 7.673611 7.153852 8.319997 2.523866 0.000000 4.151432 3.057621 5.284004 6.384677 6.395167 5.875410 5.192921 7.700513 3.003823 8.038934 2.521768 6.388672 1.403694 7.258400 9.500673 0.000000 4.199775 4.406491 5.565713 6.132235 5.726193 6.518876 5.754111 6.711504 3.643053 6.660590 2.515818 6.976555 1.402135 5.568073 8.006709 2.428494 0.000000 5.385879 4.338274 6.466402 7.518776 7.338314 7.158424 6.175795 8.610934 4.333362 8.852679 3.802962 7.271381 2.423827 7.944732 10.298490 1.395971 2.798982 0.000000 5.425343 5.373339 6.700285 7.308979 6.767938 7.695943 6.655557 7.744861 4.798958 7.629784 3.800272 7.793861 2.423445 6.444974 8.946127 2.797528 1.398326 2.420517 0.000000 5.928850 5.349201 7.095994 7.932319 7.507584 7.978131 6.845056 8.634739 5.080891 8.673586 4.304788 7.930551 2.800833 7.589571 10.050855 2.423539 2.424807 1.399424 1.397813 0.000000 3.314147 5.011392 2.169177 1.106524 2.183112 2.753526 2.916248 2.777438 4.568749 4.067749 5.610547 3.011603 6.629295 4.970796 5.072037 7.336595 7.211103 8.464870 8.359424 8.930270 0.000000 2.495668 4.555116 2.170850 1.109683 2.168754 2.781943 3.496466 2.708697 3.789784 3.621132 4.474771 4.170867 5.667432 4.205249 4.719450 6.601993 6.176252 7.807935 7.455138 8.186706 1.772740 0.000000 3.378581 5.111310 2.839361 2.184139 1.110666 4.241855 2.694611 2.137989 4.521732 3.146696 5.311404 2.878021 5.811076 3.640085 4.441654 6.521616 6.041986 7.346348 6.928238 7.534096 2.528783 3.094717 0.000000 2.462812 4.528541 2.747516 2.169523 1.113516 4.182729 3.200066 2.168342 3.602180 2.680893 3.979355 3.991164 4.560436 2.601922 4.175547 5.545502 4.657872 6.444554 5.703897 6.517286 3.093917 2.548917 1.771106 0.000000 2.654183 3.377773 2.182988 2.800057 4.241089 1.095237 3.467530 5.184982 3.208980 6.168656 4.281206 4.224904 5.622949 6.566792 7.302246 6.159401 6.623052 7.509818 7.895520 8.285707 3.081527 2.583722 4.801163 4.439138 0.000000 3.410112 3.904755 2.180056 2.844680 4.259980 1.095273 2.834269 5.255733 4.048467 6.468003 5.409777 3.054050 6.524075 7.086208 7.576151 6.858461 7.533510 8.100035 8.679633 8.934212 2.604822 3.199333 4.451973 4.763506 1.773201 0.000000 2.756918 2.331597 2.177048 3.504993 4.732305 1.103204 2.720649 5.985218 2.789604 7.041781 4.193893 3.476206 5.237600 7.306787 8.326454 5.383880 6.423021 6.654971 7.519873 7.623459 3.782455 3.778397 4.944864 4.841893 1.769552 1.767728 0.000000 2.492809 2.536233 2.200340 3.370536 3.553368 3.176710 1.093242 5.041532 2.655586 5.963030 3.902528 2.121857 4.189602 5.953625 7.406628 4.274425 5.025419 5.163634 5.800910 5.864656 3.912672 4.200034 3.215397 3.421408 4.067169 3.698563 3.085912 0.000000 4.796867 6.900006 4.209613 2.729971 2.185162 5.171331 4.753855 1.089464 6.151783 2.116199 6.765707 4.786405 7.591960 3.496295 2.699085 8.549643 7.718306 9.506595 8.771778 9.611192 2.556591 2.950715 2.609493 3.103531 5.309847 5.157219 6.182972 5.526898 0.000000 3.077595 2.782112 4.424468 5.279250 5.705603 4.652623 5.164080 6.794881 2.142153 7.120918 1.114896 6.484231 2.151090 6.524039 8.455730 2.885819 3.176188 4.173707 4.379596 4.782322 6.262339 5.025010 6.283267 4.947430 4.418940 5.746022 4.401551 4.745541 7.555181 0.000000 2.327642 3.304065 3.803019 4.237131 4.321675 4.518395 4.619977 5.268748 2.159303 5.441110 1.114148 5.914310 2.172915 4.758504 6.772438 3.449362 2.616299 4.595864 4.012136 4.822213 5.320370 3.968375 4.997204 3.436383 4.333714 5.567338 4.645804 4.322367 6.133213 1.775207 0.000000 4.189756 4.945488 2.795473 3.019730 3.568266 3.252521 2.132690 4.551243 5.019889 5.844939 6.375699 1.080590 7.051173 6.567630 6.937992 7.318961 7.791437 8.267121 8.689512 8.909530 2.531588 4.030526 3.042329 4.315971 4.189473 2.788177 3.747790 3.105292 4.378637 7.103692 6.474740 0.000000 4.546269 4.761103 3.502565 4.143730 4.290366 4.173815 2.120985 5.481388 5.029281 6.622498 6.351845 1.081660 6.659167 7.043300 7.847168 6.658251 7.380339 7.377385 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6.302322 4.076852 7.206769 5.450323 6.981273 7.253697 1.770382 1.770195 0.000000 7.042815 9.239907 7.057967 5.718622 4.566346 8.245100 7.522667 3.245473 8.240482 2.156953 8.277786 7.749488 8.762743 2.749366 1.097981 9.930213 8.304814 10.606466 9.110324 10.235554 5.951634 5.674920 4.944873 4.743706 8.252815 8.476076 9.169778 7.953704 3.531259 9.115344 7.380984 7.596685 8.338314 2.922385 3.810721 2.714980 0.000000 6.595159 8.862197 6.689201 5.285961 4.505880 7.665675 7.488417 3.160718 7.808709 2.152100 7.778777 7.868541 8.507762 2.857419 1.098474 9.766094 8.166994 10.608526 9.165180 10.340632 5.555034 4.911122 5.223304 4.672688 7.450567 7.938147 8.638066 7.995677 3.391175 8.456138 6.795661 7.648561 8.638117 2.623572 3.777251 3.414034 1.769210 0.000000 6.694545 8.920355 6.416244 4.926047 4.125617 7.396777 7.005498 2.629570 8.009902 2.174694 8.291189 7.092087 9.020812 3.479761 1.096999 10.145108 8.828114 10.995204 9.799984 10.841393 4.888862 4.838109 4.575716 4.660391 7.364841 7.452659 8.416050 7.651347 2.385720 9.060175 7.446758 6.720039 7.783342 3.773370 4.322203 3.846656 1.765909 1.766508 0.000000 4.078638 2.433812 5.041792 6.318542 6.563052 5.386029 4.930311 7.943587 2.784028 8.438449 2.726516 6.091324 2.165296 7.819877 9.915311 1.093291 3.417785 2.164371 3.890744 3.416000 7.185486 6.559220 6.668431 5.846064 5.706430 6.332295 4.730635 4.048995 8.697065 2.889238 3.805278 7.003553 6.363082 8.265395 6.720690 8.205471 10.428368 10.192818 10.470929 0.000000 4.181610 4.891333 5.570994 5.874849 5.370763 6.587184 5.950617 6.162029 3.924504 5.947549 2.726387 7.161804 2.166201 4.768466 7.212914 3.417278 1.087813 3.886772 2.156103 3.407952 6.973683 5.792606 5.826589 4.268808 6.580285 7.590187 6.661410 5.380962 7.200350 3.393904 2.357543 7.873819 7.663363 4.841022 3.809362 5.053271 7.500584 7.288076 8.091257 4.319674 0.000000 6.135914 4.776036 7.088001 8.252402 8.139365 7.671839 6.655846 9.469600 5.014401 9.788073 4.675423 7.661639 3.410216 8.934581 11.250942 2.155361 3.888177 1.089200 3.407995 2.160778 9.137860 8.605414 8.059856 7.311653 8.092561 8.559254 7.048556 5.605104 10.322610 4.950883 5.559618 8.689471 7.654915 9.387876 7.875367 9.047877 11.559972 11.601066 11.908200 2.488779 4.975963 0.000000 6.197399 6.379580 7.464722 7.909984 7.206539 8.547914 7.433839 8.029160 5.719191 7.741906 4.670975 8.527513 3.409217 6.435874 8.959282 3.886310 2.156792 3.407734 1.088783 2.158776 8.963638 8.029242 7.372032 6.119599 8.721288 9.516863 8.455792 6.622575 9.091630 5.257104 4.686262 9.394846 8.755690 6.578641 5.600314 6.332050 9.007671 9.153767 9.878035 4.979516 2.478589 4.308023 0.000000 6.969029 6.342015 8.088385 8.914096 8.409368 8.995332 7.733246 9.507929 6.136030 9.498361 5.392717 8.748286 3.888791 8.367075 10.845043 3.408741 3.410545 2.160291 2.159485 1.087959 9.894228 9.209582 8.362734 7.425220 9.341943 9.926089 8.617934 6.721025 10.493375 5.846860 5.889333 9.754024 8.758154 8.698447 7.427089 8.263891 10.949011 11.162026 11.654490 4.313887 4.305288 2.488813 2.487669 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3933718 0.1913005 0.1445527</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.91261 -9.90496 -9.90151 -9.90109 -9.90000 -9.89962 -9.89520 -9.89489 -9.89486 -9.89143 -9.88252 -9.88129 -9.87895 -9.87785 -9.87749 -1.02664 -0.94711 -0.78624 -0.76171 -0.73562 -0.71687 -0.68866 -0.67660 -0.66951 -0.64429 -0.62053 -0.61499 -0.58222 -0.54820 -0.54361 -0.53988 -0.52290 -0.47086 -0.46239 -0.45982 -0.44672 -0.42706 -0.42227 -0.41521 -0.40538 -0.40245 -0.39623 -0.39151 -0.38506 -0.37982 -0.37519 -0.37167 -0.36497 -0.35655 -0.34779 -0.34446 -0.33738 -0.33648 -0.32150 -0.31995 -0.31850 -0.30603 -0.30304 -0.30074 -0.29835 -0.29471 -0.28107 -0.27549 -0.25586 -0.23808 -0.22798 -0.22445 -0.21521 -0.19346</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.04179 -0.03387 -0.02898 -0.02516 0.00462 0.06427 0.08479 0.08781 0.09485 0.10105 0.10364 0.11295 0.12021 0.12389 0.12564 0.13044 0.13537 0.13972 0.14338 0.14727 0.15202 0.15453 0.15595 0.16114 0.16212 0.16683 0.17186 0.17544 0.17926 0.18736 0.18950 0.19398 0.20012 0.20683 0.20957 0.21918 0.22028 0.22333 0.22725 0.23046 0.23453 0.23996 0.24152 0.24847 0.25647 0.26604 0.27754 0.28333 0.28481 0.28816 0.29765 0.30592 0.31110 0.31584 0.32343 0.33199 0.33697 0.34610 0.35552 0.35799 0.36165 0.36676 0.37175 0.37469 0.38248 0.38514 0.38847 0.39317 0.39901 0.40249 0.40585 0.40962 0.41095 0.41692 0.42190 0.43240 0.44610 0.45252 0.45652 0.46255 0.46968 0.48305 0.49139 0.50054 0.50804 0.51449 0.51900 0.52599 0.54407 0.55469 0.56193 0.56313 0.58350 0.60266 0.61031 0.61577 0.63855 0.65184 0.65375 0.65928 0.67435 0.68345 0.69821 0.70000 0.75565 0.77574 0.79469 0.83503 0.85642 0.87627 0.87853 0.88626 0.90089 0.91231 0.91940 0.92587 0.92742 0.95259 0.95603 0.96497 0.97158 0.98891 1.00906 1.02813 1.03830 1.06855 1.06985 1.08115 1.08553 1.10422 1.11181 1.11531 1.13020 1.14098 1.14386 1.15498 1.16760 1.18468 1.19243 1.20321 1.23231 1.24127 1.28089 1.28974 1.32653 1.33758 1.35013 1.38704 1.40618 1.41882 1.48567 1.50128 1.69904 1.82208 22.29460 22.39706 22.45312 22.46877 22.54797 22.55872 22.56308 22.61681 22.63402 22.64112 22.64867 22.66244 22.68070 22.69467 22.70183 22.71985 22.77767 22.79777 41.55330 41.57501</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4342 0.9653 -0.2059</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7410</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.0007 -116.0970 -118.9531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2307 -5.6279 -0.2321</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3496 1.2533 -1.6029 4.2307 -5.6279 -0.2321</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.5088 5.0759 -36.4058 -2.7268 -13.3314 -37.1924 30.1749 5.8860 -35.1678 2.7397</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6531.3021 -2661.9917 -1145.6635 -235.9578 -282.9493 -152.1093 439.3339 -149.4523 425.8878 -1545.0538 -1312.7500 -618.2522 78.9672 -92.6874 -36.9597</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="-0.254178"
                                 y3="-0.474721"
                                 z3="1.252107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.646324"
                                 y3="-1.637133"
                                 z3="1.999992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.159993"
                                 y3="-1.712001"
                                 z3="1.126546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.515342"
                                 y3="-1.092906"
                                 z3="0.712348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.484838"
                                 y3="-0.18769"
                                 z3="-0.549131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.272393"
                                 y3="-2.383569"
                                 z3="2.516487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.541488"
                                 y3="-2.670755"
                                 z3="0.116222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.874668"
                                 y3="0.283406"
                                 z3="-0.926584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.064397"
                                 y3="-0.572982"
                                 z3="1.678553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.363841"
                                 y3="1.557806"
                                 z3="-0.924032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.721951"
                                 y3="0.807836"
                                 z3="1.685217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.211268"
                                 y3="-3.353543"
                                 z3="-0.843486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.720777"
                                 y3="0.965135"
                                 z3="0.53686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.565379"
                                 y3="2.789008"
                                 z3="-0.531296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.800538"
                                 y3="1.842308"
                                 z3="-1.336297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.871963"
                                 y3="0.138908"
                                 z3="0.464247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.510291"
                                 y3="1.941089"
                                 z3="-0.468288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.796147"
                                 y3="0.292188"
                                 z3="-0.592373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.436587"
                                 y3="2.096302"
                                 z3="-1.525727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.583314"
                                 y3="1.272716"
                                 z3="-1.590056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.2350"
                                 y3="-1.922277"
                                 z3="0.56408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.894267"
                                 y3="-0.500176"
                                 z3="1.566262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.048224"
                                 y3="-0.758249"
                                 z3="-1.392187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.80231"
                                 y3="0.656891"
                                 z3="-0.359099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.554146"
                                 y3="-1.633705"
                                 z3="3.277975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.060101"
                                 y3="-3.15695"
                                 z3="2.479046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.324668"
                                 y3="-2.85871"
                                 z3="2.81208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.531901"
                                 y3="-2.8498"
                                 z3="0.256214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.566819"
                                 y3="-0.519532"
                                 z3="-1.231049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.247351"
                                 y3="0.905229"
                                 z3="2.653515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.942365"
                                 y3="1.583352"
                                 z3="1.628233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.286572"
                                 y3="-3.23536"
                                 z3="-1.01904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.688685"
                                 y3="-4.070253"
                                 z3="-1.48676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.068509"
                                 y3="3.331172"
                                 z3="0.294159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.539415"
                                 y3="2.55247"
                                 z3="-0.206531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.500187"
                                 y3="3.498349"
                                 z3="-1.380572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.837141"
                                 y3="2.536297"
                                 z3="-2.199928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.361425"
                                 y3="2.331617"
                                 z3="-0.514679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.337959"
                                 y3="0.919491"
                                 z3="-1.616449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.030541"
                                 y3="-0.62964"
                                 z3="1.229331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.620367"
                                 y3="2.5807"
                                 z3="-0.424029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.681931"
                                 y3="-0.351569"
                                 z3="-0.637524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.262085"
                                 y3="2.856537"
                                 z3="-2.295557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.302363"
                                 y3="1.392318"
                                 z3="-2.408296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,15,6,7,20,18,19,5,8,16,17,4,11,10,13,9,3,2,1/E:(2,3)(7,8)(11,12)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:44OO1CCCCC3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s1s2;s8;s9;s7;s11;s10;s10;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s6;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.349988 0.000000 1.538548 2.940055 0.000000 2.405484 4.390179 1.546548 0.000000 2.881439 5.066104 2.624240 1.552957 0.000000 2.505818 3.056606 1.547764 2.542765 3.961051 0.000000 2.489045 3.066510 1.523979 2.596358 3.222563 2.525465 0.000000 4.292948 6.537176 3.945435 2.535370 1.515266 5.073395 4.574341 0.000000 1.389299 1.254742 2.559294 3.744116 4.208099 3.072612 3.069266 5.649292 0.000000 5.075045 7.408079 5.016090 3.622287 2.591903 6.076896 5.794242 1.365061 6.385881 0.000000 2.395333 2.466308 3.868758 4.744886 4.866257 4.454455 4.436834 6.198280 1.529405 6.663895 0.000000 3.687160 4.381468 2.564822 3.038373 3.425091 3.497715 1.354933 4.508659 4.389857 5.836656 5.684645 0.000000 3.381585 3.172854 4.751333 5.628790 5.441214 5.574778 4.902959 6.790163 2.532363 7.257912 1.530072 6.001443 0.000000 4.979609 7.291090 5.365949 4.209333 3.166799 6.426688 6.274727 2.555377 6.133616 1.519092 6.065792 6.585608 6.631985 0.000000 6.544506 8.870912 6.342978 4.858491 3.966659 7.294250 7.080618 2.511377 7.877200 1.521513 8.172363 6.949901 8.768749 2.557382 0.000000 4.245269 3.235167 5.402322 6.509731 6.445349 6.085966 5.243461 7.871822 3.140662 8.471663 2.561403 6.304492 1.418857 7.957901 9.985029 0.000000 4.054403 4.431988 5.418445 5.987990 5.430429 6.474585 5.560945 6.612537 3.608337 6.899877 2.557993 6.482584 1.416726 6.134876 8.356619 2.443692 0.000000 5.431026 4.512651 6.515141 7.555042 7.296910 7.324744 6.145851 8.677258 4.453267 9.252955 3.860569 7.031603 2.456662 8.726566 10.735270 1.412111 2.821243 0.000000 5.286612 5.438224 6.531943 7.113754 6.421343 7.653969 6.422298 7.556455 4.797894 7.842111 3.861384 7.195055 2.458900 7.106073 9.242558 2.825056 1.414318 2.444255 0.000000 5.876457 5.475543 7.019546 7.828675 7.292125 8.032523 6.687746 8.541451 5.145210 8.976439 4.373892 7.452303 2.843839 8.355915 10.402558 2.451876 2.450002 1.414957 1.413299 0.000000 3.384391 5.096124 2.160149 1.108038 2.193347 2.806513 2.831220 2.737936 4.641925 3.949650 5.769041 2.850484 6.618850 4.848216 4.936143 7.400499 6.999983 8.410741 8.063892 8.716325 0.000000 2.658837 4.700826 2.160921 1.106382 2.177193 2.660935 3.514200 2.790962 3.960926 3.549155 4.799429 4.096471 5.893685 3.958393 4.728476 6.885110 6.269643 8.026831 7.508783 8.307810 1.772805 0.000000 3.208002 5.092053 2.835950 2.181574 1.107661 4.303640 2.864128 2.153539 4.376321 3.308378 5.112461 2.781567 5.425371 3.952964 4.565729 6.268960 5.377739 6.970548 6.184614 6.938391 2.567173 3.087849 0.000000 2.504644 4.766647 2.869035 2.172143 1.102395 4.218318 3.590101 2.180871 3.725939 2.773489 4.077061 4.082589 4.621263 2.772001 4.283218 5.757046 4.501068 6.612644 5.556885 6.532280 3.091434 2.497637 1.769284 0.000000 2.671574 3.446195 2.188638 2.792633 4.195699 1.105235 3.478165 5.170924 3.246544 5.978043 4.385295 4.479046 5.704617 6.173815 7.169799 6.364110 6.582803 7.682115 7.867397 8.355443 3.205273 2.451688 4.777128 4.305430 0.000000 3.458481 4.034467 2.174242 2.754767 4.262248 1.104538 2.850528 5.169818 4.132815 6.254365 5.536570 3.434878 6.604579 6.832454 7.317122 7.078947 7.454211 8.266699 8.593512 8.961835 2.563572 2.930436 4.554158 4.760977 1.792917 0.000000 2.849893 2.456939 2.203119 3.510839 4.806082 1.100598 2.711086 6.037632 2.904985 7.055428 4.347646 3.793954 5.391953 7.319637 8.324287 5.666547 6.468066 6.909502 7.583915 7.780474 3.794792 3.703726 5.005841 4.959763 1.797028 1.792090 0.000000 2.692717 2.398596 2.216883 3.546890 4.103185 2.929452 1.097187 5.534785 2.736878 6.692404 4.103239 2.121729 4.407230 7.014559 8.040631 4.486833 5.233694 5.364325 6.006367 6.067767 3.891610 4.356098 3.707945 4.257233 3.868013 3.428382 2.695597 0.000000 4.976639 7.091671 4.311230 2.883419 2.215801 5.326528 4.758801 1.102942 6.338709 2.109691 7.057984 4.409256 7.644527 3.526893 2.666726 8.632532 7.531397 9.419762 8.425196 9.330915 2.638924 3.259256 2.535009 3.128383 5.536143 5.196577 6.309872 5.799918 0.000000 3.182114 2.692940 4.559771 5.517601 5.817648 4.819083 5.196454 7.119192 2.129563 7.545367 1.105953 6.506012 2.169780 6.890535 9.031347 2.831873 3.299666 4.172286 4.505442 4.857948 6.512811 5.439993 6.130810 5.053441 4.613840 5.923333 4.561541 4.773894 7.971994 0.000000 2.410156 3.317421 3.940933 4.467319 4.429811 4.629321 4.752412 5.605422 2.160371 5.888169 1.101102 5.926252 2.176243 5.141685 7.370362 3.467539 2.642304 4.631397 4.053607 4.869331 5.556279 4.366312 4.852799 3.512984 4.393595 5.675310 4.768520 4.658729 6.553527 1.792775 0.000000 4.112161 5.209276 2.862402 2.764082 3.090051 3.775455 2.157062 3.861646 5.059077 5.224798 6.303071 1.095931 6.718522 6.177884 6.183148 7.177283 7.078761 7.924049 7.838234 8.236756 2.264944 3.812389 2.516372 3.977392 4.643930 3.506286 4.320696 3.117486 3.552491 7.154621 6.376055 0.000000 4.540709 4.850750 3.551457 4.127632 4.379453 4.383105 2.133029 5.423895 5.032236 6.745257 6.298282 1.095704 6.408947 7.499183 7.817420 6.505611 6.885272 7.064998 7.419285 7.506794 3.911965 5.189507 3.581433 4.985746 5.421115 4.294476 4.481112 2.453016 5.264307 7.107573 6.657834 1.862539 0.000000 5.472806 7.762295 5.880980 4.707406 3.949879 6.739085 6.963811 3.288869 6.595884 2.171643 6.467742 7.358225 7.193847 1.108358 2.806248 8.559824 6.767146 9.412943 7.820701 9.090740 5.326004 4.204321 4.862991 3.565696 6.314680 7.134644 7.659694 7.705169 4.171630 7.165323 5.472064 6.929584 8.329224 0.000000 4.063720 6.319962 4.676068 3.759479 2.762034 5.777946 5.601603 2.729474 5.129275 2.198339 4.978122 6.086926 5.544536 1.101828 3.523581 6.883386 5.093313 7.685585 6.136854 7.367848 4.593587 3.547867 3.550762 2.039564 5.535034 6.327680 6.580121 6.231504 3.820628 5.814327 4.053189 5.850050 6.994616 1.787511 0.000000 5.766529 8.017977 6.237780 5.140998 3.912686 7.399128 7.003723 3.268363 6.838817 2.172564 6.626360 7.244034 6.985278 1.108460 2.834792 8.308899 6.275601 8.929160 7.078534 8.386914 5.764996 5.003916 4.497439 3.464113 7.199105 7.827100 8.250725 7.696480 4.159739 7.485474 5.697051 6.851745 8.074624 1.776418 1.787776 0.000000 7.221651 9.542488 7.140671 5.717238 4.624194 8.202840 7.779581 3.247802 8.505378 2.180818 8.673050 7.611100 9.121212 2.830034 1.108522 10.349493 8.545903 10.985766 9.308608 10.514488 5.855745 5.662584 5.085506 4.816708 8.108044 8.280814 9.198570 8.695250 3.448266 9.569498 7.843763 6.878449 8.406052 3.159170 3.853425 2.656735 0.000000 6.949498 9.284319 6.789651 5.293893 4.623420 7.570944 7.700222 3.247890 8.269812 2.180984 8.514835 7.678103 9.244425 2.833259 1.108635 10.511351 8.880428 11.342694 9.852849 11.048304 5.388308 4.936653 5.377824 4.859469 7.295062 7.588685 8.628398 8.657904 3.444248 9.283483 7.648354 6.917372 8.608650 2.628838 3.840767 3.209005 1.776747 0.000000 6.869121 9.130374 6.423403 4.907691 4.148681 7.324706 7.034990 2.635966 8.238895 2.187242 8.710660 6.718575 9.311257 3.515658 1.104037 10.448977 8.980727 11.198685 9.845551 10.927015 4.739061 4.899399 4.611608 4.714021 7.304728 7.189611 8.369369 8.056637 2.314359 9.588552 7.998236 5.833817 7.538479 3.823222 4.368458 3.841756 1.790343 1.791241 0.000000 4.287579 2.700639 5.303179 6.582588 6.768191 5.731854 5.129192 8.244632 3.000504 8.937983 2.757492 6.260413 2.176765 8.513810 10.456725 1.095978 3.435363 2.180488 3.920955 3.445788 7.409559 6.934209 6.621199 6.180649 6.032729 6.711557 5.142149 4.256354 8.943164 2.750253 3.820117 7.193808 6.440967 9.064060 7.439882 8.975732 10.915774 10.945481 10.862967 0.000000 3.957139 4.864840 5.344340 5.647197 4.953014 6.454353 5.704671 5.977084 3.830884 6.091557 2.757225 6.588576 2.178132 5.191037 7.513141 3.438178 1.096825 3.918061 2.178769 3.442310 6.695353 5.816785 5.054154 3.926828 6.445431 7.409070 6.621386 5.580128 6.967352 3.559718 2.380372 7.031698 7.120133 5.782933 4.165560 5.289341 7.666173 7.986192 8.216838 4.341523 0.000000 6.230831 4.989518 7.195459 8.340685 8.168891 7.901863 6.684138 9.582032 5.170576 10.229631 4.735060 7.521333 3.446930 9.766640 11.711041 2.174960 3.917170 1.095936 3.438393 2.180041 9.133600 8.856068 7.777545 7.557008 8.326813 8.804671 7.366462 5.793335 10.267295 4.920042 5.598309 8.482856 7.425265 10.464306 8.729819 9.984252 11.977892 12.339246 12.126485 2.507900 5.013989 0.000000 6.003940 6.423044 7.220602 7.617365 6.733828 8.436585 7.129852 7.708977 5.690781 7.856369 4.734528 7.790024 3.448623 7.052052 9.169513 3.920966 2.177648 3.439487 1.095922 2.179878 8.557260 8.005113 6.487074 5.851188 8.626854 9.342618 8.462671 6.821123 8.592016 5.415773 4.732677 8.338363 8.015182 7.789064 6.173644 6.854009 9.105361 9.800969 9.817034 5.016851 2.504783 4.347031 0.000000 6.910827 6.478981 7.993369 8.776746 8.160479 9.040920 7.551976 9.361787 6.206859 9.780896 5.469718 8.209702 3.939672 9.171189 11.163605 3.445081 3.443900 2.182685 2.180743 1.095834 9.628506 9.303945 7.725836 7.430776 9.407561 9.939207 8.774226 6.917549 10.121355 5.932308 5.944715 8.996520 8.159753 9.943624 8.227223 9.109142 11.200029 11.853776 11.676801 4.351801 4.348178 2.514130 2.513838 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4037927 0.1765379 0.1414759</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= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14196 NPrTT= 71368 LenC2= 12324 LenP2D= 38251.</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= 248 RedAO= T EigKep= 1.10D-03 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44.</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">-849.098129589357</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.190224644506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092095055149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.435278768529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245054124023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.207718903534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.227559864995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.431712918681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.223994015148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.572756545121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141043626439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.573787547113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001031001992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574204139300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000416592187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574267915003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063775703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574275609588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007694585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574412893818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137284230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574413236153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000342335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574413184748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574413467673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574413489077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574413490305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574413490402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.574413490420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-849.574413490</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">8.461940473700e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.996132096387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.790953378600e+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=484604252.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206126 IEndB=      206126 NGot=   939524096 MDV=   462638845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638845 LenY=   462576900</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=  30876 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">-5.64245922e-01 3.79781815e-01 -8.10127513e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013328856 0.016147846 -0.004473915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042182738 -0.054710052 0.007991420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005318893 0.000468720 0.005813513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004682433 -0.004101473 0.001009840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007592728 0.000824331 -0.004511187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007365006 -0.009559397 0.009797211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010284217 0.013765845 0.005639750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009456077 -0.012669857 0.002244299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027038565 0.046448473 -0.000235486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008743978 0.011258107 -0.002382772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003986992 0.013320406 0.014120512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006421256 -0.017188356 -0.012307286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003323018 0.001327245 0.004288290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010902105 0.000584576 0.001335058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007899515 0.000429330 -0.000044111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002407645 -0.008194108 0.004784983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002776871 0.002579502 -0.000536998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007937433 -0.005954375 -0.001867682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000712712 0.009136316 -0.006336465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007493313 0.001843344 -0.007020851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306427 -0.001706226 -0.001174820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002474670 -0.001938584 -0.000702013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000380288 -0.001550766 0.002470605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004904879 -0.005417161 0.001390514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003713461 0.005760657 0.003634001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005169607 -0.003151499 -0.002372872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001249579 -0.000245650 -0.001221359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001553152 -0.002781039 -0.003522232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008559282 -0.001862243 0.000210736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441718 -0.003578868 -0.002969601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005286110 -0.006897715 -0.001729295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010814193 -0.000193268 0.006795108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007083741 -0.003326120 -0.007596101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002488074 0.006088395 0.001995985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001224757 0.001584050 -0.000785787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171947 0.002587122 -0.006126480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000520865 0.004270830 -0.005224415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000999923 0.006107841 0.003356672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002472437 -0.004637719 0.001000504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000091666 -0.000563756 0.001018258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004953845 0.002971276 0.001529339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003698129 -0.002665347 -0.000627236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287365 0.004060478 -0.002909832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003712357 0.001328888 -0.003747799</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054710052</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009509517</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">-849.589816639274</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589836951171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020311897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589836775837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000175334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589837014339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589837040430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589837043958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589837044174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589837044203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-849.589837044</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">8.451091481339e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.949755727153e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.768452574301e+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=484604252.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206126 IEndB=      206126 NGot=   939524096 MDV=   462638845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638845 LenY=   462576900</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=  30876 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="248">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-18.801449 -18.757004 -10.028654 -9.977362 -9.920403 -9.915956 -9.907649 -9.905903 -9.905507 -9.904825 -9.904527 -9.903354 -9.900950 -9.899765 -9.899073 -9.889273 -9.887179 -9.885996 -9.885072 -9.884001 -0.999917 -0.926585 -0.778520 -0.755169 -0.728884 -0.711360 -0.684575 -0.672417 -0.666976 -0.642359 -0.618749 -0.611440 -0.576744 -0.545359 -0.543970 -0.537699 -0.521052 -0.467375 -0.459251 -0.456790 -0.439409 -0.422448 -0.418051 -0.414305 -0.404493 -0.399448 -0.393430 -0.386165 -0.382191 -0.377078 -0.372309 -0.369501 -0.361647 -0.357005 -0.347263 -0.340697 -0.334541 -0.332974 -0.322606 -0.319243 -0.318921 -0.308321 -0.305796 -0.301815 -0.298451 -0.297272 -0.282566 -0.277127 -0.254129 -0.235610 -0.228225 -0.223370 -0.213574 -0.195586 -0.051671 -0.037297 -0.036414 -0.029982 -0.002928 0.052446 0.080537 0.086494 0.091928 0.098275 0.098955 0.109580 0.116679 0.119688 0.127842 0.130404 0.133831 0.137510 0.140772 0.144864 0.146439 0.148672 0.154034 0.157869 0.159219 0.161623 0.166214 0.169570 0.177596 0.181223 0.183567 0.186512 0.194017 0.195073 0.197853 0.206228 0.207622 0.216262 0.219584 0.223387 0.230907 0.237936 0.243285 0.244674 0.251672 0.259399 0.268785 0.275279 0.277624 0.286077 0.294795 0.301644 0.306362 0.316730 0.324003 0.332462 0.334308 0.338284 0.342890 0.344673 0.351226 0.359731 0.363289 0.367498 0.369136 0.374558 0.381535 0.386725 0.388816 0.394259 0.400360 0.400921 0.406732 0.408898 0.413942 0.428179 0.432111 0.440971 0.445548 0.457314 0.469085 0.472949 0.481487 0.490918 0.502039 0.504762 0.511438 0.520152 0.522975 0.531723 0.551676 0.552671 0.563756 0.589803 0.600680 0.610322 0.619287 0.630940 0.646836 0.651698 0.659246 0.687922 0.696802 0.707741 0.747444 0.770168 0.784708 0.797006 0.833287 0.855816 0.864291 0.872676 0.883536 0.897956 0.911141 0.918509 0.925808 0.948860 0.952950 0.965362 0.968031 0.980782 1.006381 1.024715 1.037420 1.042594 1.061803 1.068830 1.074566 1.084433 1.105552 1.114652 1.131685 1.136630 1.144961 1.154711 1.160499 1.176461 1.185606 1.202461 1.210456 1.250150 1.263801 1.292977 1.311342 1.318472 1.343367 1.369598 1.388717 1.436769 1.463969 1.485818 1.684565 1.791936 22.287128 22.399787 22.434056 22.450900 22.544647 22.554314 22.557551 22.606976 22.626736 22.636598 22.639492 22.657720 22.665056 22.677859 22.690484 22.702575 22.752530 22.777526 41.541850 41.556861</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.115181 29.116846 15.957294 15.961037 15.956151 15.954652 15.955183 15.955843 15.955327 15.956116 15.956249 15.958089 15.954798 15.956172 15.956610 15.955369 15.956926 15.956104 15.956290 15.956546 2.482280 2.788428 1.484754 1.501807 1.454794 1.534036 1.482400 1.606235 1.482178 1.620506 1.352043 1.454383 1.590255 1.434941 1.412318 1.568960 1.535904 1.220927 1.132418 1.204546 1.394389 1.531709 1.247788 1.258842 1.230329 1.311193 1.619790 1.195850 1.290765 0.968005 1.163218 1.190345 1.085280 1.287979 1.237277 1.364089 1.003537 1.500401 1.190696 1.150582 1.104302 1.218122 1.360328 1.651927 1.499006 1.439863 1.506068 1.355866 2.272214 1.210906 1.692385 1.269011 1.765144 1.196471 1.992861 1.416112 1.428894 1.707386 1.431925 2.243777 1.103107 1.065381 1.370929 1.456979 1.210450 1.159831 1.146575 1.233224 1.198949 1.155599 1.134574 1.281349 1.214886 1.251078 1.132101 0.933285 1.211634 1.227596 1.159620 1.128441 1.286478 1.285417 1.117782 1.208392 1.171004 1.180437 1.262219 1.452986 1.236413 1.297518 1.306623 1.178835 1.072310 1.169970 1.185240 1.286819 1.307330 1.333435 1.293527 1.504879 1.231159 1.366871 1.643294 1.263781 1.408390 1.383633 1.535508 1.459344 1.693064 1.493326 1.483663 1.946824 1.811207 1.736955 1.661394 1.772913 1.763493 1.877741 2.040806 1.870676 1.596699 2.064796 1.841515 2.070096 1.746028 1.816916 1.708658 1.629855 1.682984 1.951237 2.044483 1.837165 1.973590 1.744572 2.287880 1.900073 2.159784 1.815357 1.894464 2.261012 2.154785 1.699489 2.359112 2.261643 2.050384 1.934610 2.340552 2.473484 2.115772 2.186322 2.531572 3.199983 2.267198 2.080151 2.064902 2.327071 2.303234 2.121069 2.311260 2.431547 2.562277 2.303253 2.760877 2.857550 2.828718 3.037951 2.899102 2.861917 2.893549 2.944513 2.921552 3.079959 3.058898 3.091062 2.964090 2.984441 2.956748 2.986571 2.891200 2.755214 2.692967 2.874535 2.767765 2.673234 2.696179 2.595755 2.652171 2.648587 2.696977 2.824362 2.640162 2.670618 2.638880 2.649334 2.843036 2.721064 2.752013 2.699665 2.675945 2.740292 2.738004 2.894460 2.962634 3.057812 2.941215 2.907190 5.170684 5.362757 57.409931 57.407048 57.403057 57.399743 57.407965 57.408525 57.408593 57.391043 57.396483 57.400781 57.387592 57.399570 57.384490 57.395394 57.386311 57.397963 57.393308 57.381693 105.843102 105.845986</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.451091481339D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8354.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 04:54:26 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.296569 -0.222078 0.365803 -0.481541 -0.425552 -0.780931 -0.073084 -0.325994 0.265751 0.381944 -0.680653 -0.614773 0.471607 -0.802729 -0.807839 -0.374476 -0.447983 -0.228333 -0.221726 -0.248904 0.197192 0.232026 0.220511 0.219055 0.223296 0.228156 0.274529 0.255084 0.229197 0.240876 0.245002 0.218982 0.220185 0.217188 0.226518 0.228388 0.216048 0.221273 0.231172 0.272820 0.237845 0.230800 0.229667 0.232254</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.91596 -9.90765 -9.90590 -9.90551 -9.90483 -9.90453 -9.90335 -9.90095 -9.89977 -9.89907 -9.88927 -9.88718 -9.88600 -9.88507 -9.88400 -0.99992 -0.92658 -0.77852 -0.75517 -0.72888 -0.71136 -0.68458 -0.67242 -0.66698 -0.64236 -0.61875 -0.61144 -0.57674 -0.54536 -0.54397 -0.53770 -0.52105 -0.46738 -0.45925 -0.45679 -0.43941 -0.42245 -0.41805 -0.41431 -0.40449 -0.39945 -0.39343 -0.38616 -0.38219 -0.37708 -0.37231 -0.36950 -0.36165 -0.35701 -0.34726 -0.34070 -0.33454 -0.33297 -0.32261 -0.31924 -0.31892 -0.30832 -0.30580 -0.30182 -0.29845 -0.29727 -0.28257 -0.27713 -0.25413 -0.23561 -0.22822 -0.22337 -0.21357 -0.19559</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.05167 -0.03730 -0.03641 -0.02998 -0.00293 0.05245 0.08054 0.08649 0.09193 0.09828 0.09895 0.10958 0.11668 0.11969 0.12784 0.13040 0.13383 0.13751 0.14077 0.14486 0.14644 0.14867 0.15403 0.15787 0.15922 0.16162 0.16621 0.16957 0.17760 0.18122 0.18357 0.18651 0.19402 0.19507 0.19785 0.20623 0.20762 0.21626 0.21958 0.22339 0.23091 0.23794 0.24328 0.24467 0.25167 0.25940 0.26879 0.27528 0.27762 0.28608 0.29479 0.30164 0.30636 0.31673 0.32400 0.33246 0.33431 0.33828 0.34289 0.34467 0.35123 0.35973 0.36329 0.36750 0.36914 0.37456 0.38154 0.38672 0.38882 0.39426 0.40036 0.40092 0.40673 0.40890 0.41394 0.42818 0.43211 0.44097 0.44555 0.45731 0.46908 0.47295 0.48149 0.49092 0.50204 0.50476 0.51144 0.52015 0.52297 0.53172 0.55168 0.55267 0.56376 0.58980 0.60068 0.61032 0.61929 0.63094 0.64684 0.65170 0.65925 0.68792 0.69680 0.70774 0.74744 0.77017 0.78471 0.79701 0.83329 0.85582 0.86429 0.87268 0.88354 0.89796 0.91114 0.91851 0.92581 0.94886 0.95295 0.96536 0.96803 0.98078 1.00638 1.02471 1.03742 1.04259 1.06180 1.06883 1.07457 1.08443 1.10555 1.11465 1.13168 1.13663 1.14496 1.15471 1.16050 1.17646 1.18561 1.20246 1.21046 1.25015 1.26380 1.29298 1.31134 1.31847 1.34337 1.36960 1.38872 1.43677 1.46397 1.48582 1.68457 1.79194 22.28713 22.39979 22.43406 22.45090 22.54465 22.55431 22.55755 22.60698 22.62674 22.63660 22.63949 22.65772 22.66506 22.67786 22.69048 22.70258 22.75253 22.77753 41.54185 41.55686</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13243 0.85921 0.94934 0.92230 1.03019 1.15087 1.22406 0.20152 0.37537 0.45550 1.13252 0.85917 0.97207 0.86540 1.21971 1.12699 1.03478 0.40596 0.27157 0.37956 1.17459 0.81379 0.75324 0.51740 0.80849 0.75217 0.91151 -0.04442 -0.00522 -0.01495 1.17431 0.81411 0.72477 0.66312 0.86295 0.89976 0.89515 0.11086 0.18585 0.14595 1.17424 0.81416 0.72204 0.66216 0.89006 0.91173 0.87762 0.10684 0.17710 0.11861 1.17423 0.81425 0.72474 0.71410 0.94494 0.91825 0.85469 0.23916 0.21722 0.13197 1.17446 0.81407 0.76026 0.47366 0.94118 0.80728 0.83681 0.09876 0.13372 0.05189 1.17444 0.81406 0.74844 0.50162 0.87787 0.91590 0.79012 0.13806 0.09003 0.26253 1.17468 0.81393 0.80928 0.25126 0.79370 0.91160 0.71981 0.04870 0.02039 0.14443 1.17449 0.81410 0.75645 0.37817 0.86551 0.90620 0.76737 -0.10607 -0.10178 0.17592 1.17420 0.81411 0.72137 0.74411 0.91747 0.87453 0.91398 0.18088 0.14059 0.18037 1.17443 0.81422 0.75126 0.61525 0.92788 0.83672 0.84849 0.19606 0.22860 0.20228 1.17442 0.81402 0.75667 0.38755 0.86312 0.85741 0.85235 -0.07618 -0.01627 -0.06296 1.17421 0.81430 0.72372 0.72779 0.91662 0.89326 0.91398 0.21535 0.20141 0.21374 1.17423 0.81432 0.72575 0.72335 0.87809 0.92735 0.91289 0.15276 0.25771 0.21856 1.17439 0.81405 0.75265 0.55701 0.86782 0.85888 0.88564 0.07106 0.19903 0.18427 1.17441 0.81407 0.75347 0.54568 0.88986 0.85163 0.86671 0.20388 0.19774 0.11869 1.17442 0.81415 0.75622 0.51852 0.88860 0.84950 0.86419 0.16229 0.14625 0.04697 1.17442 0.81416 0.75613 0.51772 0.87138 0.85435 0.87682 0.03351 0.17180 0.15102 1.17442 0.81418 0.75546 0.53210 0.88135 0.84147 0.87920 0.12091 0.09446 0.14874 0.51265 0.28809 0.51231 0.25789 0.51119 0.26500 0.51388 0.25704 0.50854 0.27083 0.50865 0.26652 0.50698 0.22504 0.51084 0.22415 0.51696 0.27133 0.50555 0.25403 0.51023 0.25569 0.51454 0.26694 0.51199 0.27217 0.50786 0.27472 0.51294 0.25702 0.50750 0.27304 0.50771 0.27677 0.50793 0.27720 0.51171 0.26120 0.51269 0.22717 0.51633 0.25360 0.51600 0.25796 0.51613 0.25819 0.51594 0.25597</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.300804 -0.267726 0.333381 -0.476833 -0.454569 -0.733548 -0.092094 -0.313070 0.312226 0.369658 -0.661618 -0.595198 0.449883 -0.794382 -0.785016 -0.364815 -0.416124 -0.221113 -0.221314 -0.242315 0.199259 0.229798 0.223816 0.229077 0.220630 0.224836 0.267976 0.265009 0.211710 0.240424 0.234079 0.218513 0.215842 0.217418 0.230042 0.219465 0.215517 0.214867 0.227088 0.260145 0.230069 0.226037 0.225686 0.228089</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">-6.42654706e-01 3.88837199e-01 -1.62682977e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6335 0.9883 -0.4135</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9535</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.8578 -117.0518 -119.7767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8042 -5.1934 1.6027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3710 0.1769 -2.5479 1.8042 -5.1934 1.6027</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.0567 5.5719 -40.8192 -5.4546 -10.7925 -42.3091 26.6439 11.9382 -36.5607 -0.6275</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6981.4080 -2413.2652 -1335.8198 -170.0024 -249.7921 -84.2905 409.2904 -197.4303 395.5336 -1595.4926 -1390.4595 -597.6083 101.2254 -79.3167 35.8886</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-849.589837</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.155E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.014E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7627801,0.1315486,-1.8943287,1.3413431,-3.861187,1.1915458</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H24O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6426547 0.3888372 -0.162683</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.25417799"
                        y3="-0.4747208"
                        z3="1.25210659">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001819 -0.000001110 0.000003925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009449 -0.000004795 0.000003256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001685 0.000008633 0.000033802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007296 -0.000001681 -0.000016673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015634 -0.000001359 0.000006018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001143 0.000000336 -0.000032331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015461 -0.000010195 -0.000019825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005472 0.000026646 0.000005763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000038422 -0.000017682 -0.000001186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010284 -0.000012245 -0.000007290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000023647 0.000024879 -0.000001479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005797 0.000018211 0.000024943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014493 0.000012946 -0.000011273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011636 0.000002938 -0.000007285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007595 0.000008630 0.000004746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029664 -0.000014625 -0.000011010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000335 -0.000013961 0.000022240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008026 -0.000009533 0.000012098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011809 -0.000005252 -0.000003321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007870 0.000004651 -0.000003244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000794 0.000008277 0.000003593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001407 0.000000335 0.000008361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007949 -0.000000918 0.000003385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001502 0.000005376 -0.000001431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002974 0.000006286 0.000007663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002206 0.000004778 0.000002986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002539 -0.000000561 0.000005705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007863 -0.000004710 -0.000002551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000868 -0.000004208 -0.000008217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002791 -0.000007910 0.000002895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002777 -0.000005280 -0.000004654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006226 -0.000007200 -0.000009133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009718 -0.000008210 -0.000007331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002797 0.000003718 0.000002580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005508 -0.000002869 0.000001717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000848 0.000001788 -0.000000593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001843 0.000007378 -0.000000919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000082 -0.000000119 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001530 0.000000357 -0.000006730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000005792 -0.000000391 0.000002284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001542 0.000000375 -0.000001695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001657 -0.000003565 0.000000818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000001766 -0.000003600 -0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000002251 -0.000004560 0.000000055</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.64632394"
                        y3="-1.63713255"
                        z3="1.999992"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.15999251"
                        y3="-1.71200129"
                        z3="1.12654587"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.51534219"
                        y3="-1.09290606"
                        z3="0.71234833"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.48483812"
                        y3="-0.18769035"
                        z3="-0.54913134"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.27239295"
                        y3="-2.383569"
                        z3="2.51648744"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.54148815"
                        y3="-2.67075486"
                        z3="0.11622196"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.87466796"
                        y3="0.28340618"
                        z3="-0.92658433"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.06439686"
                        y3="-0.57298247"
                        z3="1.67855345"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.36384138"
                        y3="1.5578062"
                        z3="-0.92403186"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72195067"
                        y3="0.80783589"
                        z3="1.6852172"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.21126787"
                        y3="-3.35354262"
                        z3="-0.84348621"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.72077683"
                        y3="0.96513545"
                        z3="0.5368603"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.56537896"
                        y3="2.78900789"
                        z3="-0.53129643"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.80053819"
                        y3="1.84230755"
                        z3="-1.33629661"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.87196331"
                        y3="0.13890825"
                        z3="0.46424671"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.51029109"
                        y3="1.94108923"
                        z3="-0.46828791"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.79614708"
                        y3="0.29218795"
                        z3="-0.5923734"/>
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                        id="a19"
                        x3="3.43658743"
                        y3="2.09630213"
                        z3="-1.52572739"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.58331428"
                        y3="1.27271578"
                        z3="-1.59005561"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.23500049"
                        y3="-1.92227691"
                        z3="0.56407952"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.89426745"
                        y3="-0.50017605"
                        z3="1.56626186"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.04822419"
                        y3="-0.75824922"
                        z3="-1.39218718"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.80230971"
                        y3="0.65689057"
                        z3="-0.35909932"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.55414627"
                        y3="-1.63370528"
                        z3="3.27797503"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.06010124"
                        y3="-3.15694955"
                        z3="2.47904622"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.32466822"
                        y3="-2.85871015"
                        z3="2.81208023"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.53190112"
                        y3="-2.84980045"
                        z3="0.25621364"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.56681863"
                        y3="-0.51953238"
                        z3="-1.23104923"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.24735096"
                        y3="0.90522861"
                        z3="2.65351475"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.94236485"
                        y3="1.58335204"
                        z3="1.628233"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.28657231"
                        y3="-3.23536028"
                        z3="-1.01904004"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.68868463"
                        y3="-4.07025303"
                        z3="-1.48675959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.06850922"
                        y3="3.33117151"
                        z3="0.29415906"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.53941517"
                        y3="2.55247005"
                        z3="-0.20653085"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.50018739"
                        y3="3.49834901"
                        z3="-1.38057203"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.8371406"
                        y3="2.53629712"
                        z3="-2.19992798"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.36142457"
                        y3="2.3316166"
                        z3="-0.51467949"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.33795869"
                        y3="0.91949091"
                        z3="-1.61644893"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.0305409"
                        y3="-0.62964049"
                        z3="1.22933084"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.62036725"
                        y3="2.58070006"
                        z3="-0.42402947"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.68193099"
                        y3="-0.35156931"
                        z3="-0.63752406"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.26208454"
                        y3="2.85653682"
                        z3="-2.29555704"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.30236297"
                        y3="1.39231829"
                        z3="-2.40829572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,15,6,7,20,18,19,5,8,16,17,4,11,10,13,9,3,2,1/E:(2,3)(7,8)(11,12)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:44OO1CCCCC3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s1s2;s8;s9;s7;s11;s10;s10;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s6;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251529</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H24O2)]</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="-0.25418"
                        y3="-0.47472"
                        z3="1.25211"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.64632"
                        y3="-1.63713"
                        z3="1.99999"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.15999"
                        y3="-1.7120"
                        z3="1.12655"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.51534"
                        y3="-1.09291"
                        z3="0.71235"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.48484"
                        y3="-0.18769"
                        z3="-0.54913"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.27239"
                        y3="-2.38357"
                        z3="2.51649"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.54149"
                        y3="-2.67076"
                        z3="0.11622"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.87467"
                        y3="0.28341"
                        z3="-0.92658"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0644"
                        y3="-0.57298"
                        z3="1.67855"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.36384"
                        y3="1.55781"
                        z3="-0.92403"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72195"
                        y3="0.80784"
                        z3="1.68522"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.21127"
                        y3="-3.35354"
                        z3="-0.84349"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.72078"
                        y3="0.96514"
                        z3="0.53686"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.56538"
                        y3="2.78901"
                        z3="-0.5313"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.80054"
                        y3="1.84231"
                        z3="-1.3363"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.87196"
                        y3="0.13891"
                        z3="0.46425"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.51029"
                        y3="1.94109"
                        z3="-0.46829"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.79615"
                        y3="0.29219"
                        z3="-0.59237"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.43659"
                        y3="2.0963"
                        z3="-1.52573"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.58331"
                        y3="1.27272"
                        z3="-1.59006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2350"
                        y3="-1.92228"
                        z3="0.56408"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.89427"
                        y3="-0.50018"
                        z3="1.56626"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.04822"
                        y3="-0.75825"
                        z3="-1.39219"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.80231"
                        y3="0.65689"
                        z3="-0.3591"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.55415"
                        y3="-1.63371"
                        z3="3.27798"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0601"
                        y3="-3.15695"
                        z3="2.47905"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.32467"
                        y3="-2.85871"
                        z3="2.81208"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.5319"
                        y3="-2.8498"
                        z3="0.25621"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.56682"
                        y3="-0.51953"
                        z3="-1.23105"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.24735"
                        y3="0.90523"
                        z3="2.65352"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.94237"
                        y3="1.58335"
                        z3="1.62823"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.28657"
                        y3="-3.23536"
                        z3="-1.01904"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.68869"
                        y3="-4.07025"
                        z3="-1.48676"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.06851"
                        y3="3.33117"
                        z3="0.29416"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.53941"
                        y3="2.55247"
                        z3="-0.20653"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.50019"
                        y3="3.49835"
                        z3="-1.38057"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.83714"
                        y3="2.5363"
                        z3="-2.19993"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.36143"
                        y3="2.33162"
                        z3="-0.51468"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.33796"
                        y3="0.91949"
                        z3="-1.61645"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.03054"
                        y3="-0.62964"
                        z3="1.22933"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.62037"
                        y3="2.5807"
                        z3="-0.42403"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.68193"
                        y3="-0.35157"
                        z3="-0.63752"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.26208"
                        y3="2.85654"
                        z3="-2.29556"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.30236"
                        y3="1.39232"
                        z3="-2.4083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C18H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,15,6,7,20,18,19,5,8,16,17,4,11,10,13,9,3,2,1/E:(2,3)(7,8)(11,12)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:44OO1CCCCC3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s1s2;s8;s9;s7;s11;s10;s10;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s6;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/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-18688.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=000251529-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">000251529</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000167 0.000051 0.068754 0.026096</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">-1.631109e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1486.6041822917</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="-0.254178"
                                 y3="-0.474721"
                                 z3="1.252107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.646324"
                                 y3="-1.637133"
                                 z3="1.999992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.159993"
                                 y3="-1.712001"
                                 z3="1.126546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.515342"
                                 y3="-1.092906"
                                 z3="0.712348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.484838"
                                 y3="-0.18769"
                                 z3="-0.549131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.272393"
                                 y3="-2.383569"
                                 z3="2.516487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.541488"
                                 y3="-2.670755"
                                 z3="0.116222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.874668"
                                 y3="0.283406"
                                 z3="-0.926584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.064397"
                                 y3="-0.572982"
                                 z3="1.678553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.363841"
                                 y3="1.557806"
                                 z3="-0.924032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.721951"
                                 y3="0.807836"
                                 z3="1.685217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.211268"
                                 y3="-3.353543"
                                 z3="-0.843486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.720777"
                                 y3="0.965135"
                                 z3="0.53686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.565379"
                                 y3="2.789008"
                                 z3="-0.531296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.800538"
                                 y3="1.842308"
                                 z3="-1.336297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.871963"
                                 y3="0.138908"
                                 z3="0.464247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.510291"
                                 y3="1.941089"
                                 z3="-0.468288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.796147"
                                 y3="0.292188"
                                 z3="-0.592373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.436587"
                                 y3="2.096302"
                                 z3="-1.525727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.583314"
                                 y3="1.272716"
                                 z3="-1.590056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.2350"
                                 y3="-1.922277"
                                 z3="0.56408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.894267"
                                 y3="-0.500176"
                                 z3="1.566262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.048224"
                                 y3="-0.758249"
                                 z3="-1.392187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.80231"
                                 y3="0.656891"
                                 z3="-0.359099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.554146"
                                 y3="-1.633705"
                                 z3="3.277975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.060101"
                                 y3="-3.15695"
                                 z3="2.479046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.324668"
                                 y3="-2.85871"
                                 z3="2.81208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.531901"
                                 y3="-2.8498"
                                 z3="0.256214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.566819"
                                 y3="-0.519532"
                                 z3="-1.231049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.247351"
                                 y3="0.905229"
                                 z3="2.653515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.942365"
                                 y3="1.583352"
                                 z3="1.628233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.286572"
                                 y3="-3.23536"
                                 z3="-1.01904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.688685"
                                 y3="-4.070253"
                                 z3="-1.48676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.068509"
                                 y3="3.331172"
                                 z3="0.294159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.539415"
                                 y3="2.55247"
                                 z3="-0.206531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.500187"
                                 y3="3.498349"
                                 z3="-1.380572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.837141"
                                 y3="2.536297"
                                 z3="-2.199928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.361425"
                                 y3="2.331617"
                                 z3="-0.514679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.337959"
                                 y3="0.919491"
                                 z3="-1.616449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.030541"
                                 y3="-0.62964"
                                 z3="1.229331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.620367"
                                 y3="2.5807"
                                 z3="-0.424029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.681931"
                                 y3="-0.351569"
                                 z3="-0.637524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.262085"
                                 y3="2.856537"
                                 z3="-2.295557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.302363"
                                 y3="1.392318"
                                 z3="-2.408296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,15,6,7,20,18,19,5,8,16,17,4,11,10,13,9,3,2,1/E:(2,3)(7,8)(11,12)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:44OO1CCCCC3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s1s2;s8;s9;s7;s11;s10;s10;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s6;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.349988 0.000000 1.538547 2.940056 0.000000 2.405484 4.390179 1.546548 0.000000 2.881439 5.066104 2.624239 1.552957 0.000000 2.505817 3.056606 1.547764 2.542764 3.961051 0.000000 2.489045 3.066510 1.523979 2.596358 3.222564 2.525464 0.000000 4.292948 6.537176 3.945434 2.535370 1.515266 5.073394 4.574342 0.000000 1.389299 1.254743 2.559294 3.744116 4.208099 3.072612 3.069266 5.649292 0.000000 5.075045 7.408079 5.016089 3.622287 2.591903 6.076895 5.794242 1.365061 6.385881 0.000000 2.395333 2.466308 3.868759 4.744886 4.866257 4.454455 4.436834 6.198280 1.529405 6.663895 0.000000 3.687160 4.381468 2.564823 3.038373 3.425091 3.497714 1.354933 4.508659 4.389858 5.836656 5.684645 0.000000 3.381586 3.172854 4.751333 5.628789 5.441214 5.574778 4.902959 6.790163 2.532363 7.257911 1.530072 6.001443 0.000000 4.979609 7.291090 5.365949 4.209333 3.166799 6.426688 6.274728 2.555377 6.133615 1.519092 6.065792 6.585608 6.631985 0.000000 6.544507 8.870912 6.342978 4.858492 3.966660 7.294250 7.080618 2.511377 7.877200 1.521513 8.172363 6.949901 8.768749 2.557382 0.000000 4.245268 3.235167 5.402322 6.509730 6.445349 6.085966 5.243460 7.871822 3.140661 8.471662 2.561403 6.304492 1.418856 7.957901 9.985029 0.000000 4.054403 4.431988 5.418445 5.987989 5.430428 6.474585 5.560945 6.612537 3.608336 6.899877 2.557993 6.482585 1.416726 6.134876 8.356619 2.443692 0.000000 5.431026 4.512651 6.515141 7.555042 7.296910 7.324743 6.145851 8.677258 4.453266 9.252954 3.860569 7.031603 2.456661 8.726566 10.735270 1.412111 2.821243 0.000000 5.286612 5.438223 6.531942 7.113753 6.421342 7.653968 6.422298 7.556455 4.797893 7.842110 3.861384 7.195055 2.458900 7.106072 9.242558 2.825056 1.414317 2.444255 0.000000 5.876458 5.475543 7.019547 7.828675 7.292125 8.032523 6.687746 8.541451 5.145210 8.976438 4.373891 7.452303 2.843839 8.355915 10.402558 2.451877 2.450002 1.414957 1.413299 0.000000 3.384391 5.096123 2.160148 1.108038 2.193348 2.806512 2.831219 2.737936 4.641924 3.949650 5.769041 2.850483 6.618849 4.848217 4.936144 7.400498 6.999982 8.410741 8.063891 8.716325 0.000000 2.658836 4.700825 2.160920 1.106382 2.177192 2.660934 3.514200 2.790962 3.960925 3.549155 4.799429 4.096471 5.893685 3.958393 4.728477 6.885110 6.269642 8.026831 7.508782 8.307810 1.772805 0.000000 3.208002 5.092053 2.835950 2.181573 1.107661 4.303639 2.864128 2.153539 4.376320 3.308378 5.112461 2.781568 5.425371 3.952964 4.565729 6.268959 5.377739 6.970548 6.184614 6.938391 2.567173 3.087849 0.000000 2.504644 4.766648 2.869035 2.172142 1.102395 4.218318 3.590102 2.180871 3.725939 2.773488 4.077061 4.082590 4.621263 2.772001 4.283218 5.757046 4.501068 6.612644 5.556885 6.532281 3.091435 2.497637 1.769284 0.000000 2.671573 3.446195 2.188637 2.792634 4.195699 1.105235 3.478165 5.170924 3.246545 5.978042 4.385295 4.479046 5.704616 6.173815 7.169799 6.364109 6.582802 7.682114 7.867396 8.355443 3.205272 2.451688 4.777128 4.305429 0.000000 3.458481 4.034467 2.174242 2.754767 4.262249 1.104538 2.850528 5.169818 4.132816 6.254365 5.536570 3.434878 6.604579 6.832455 7.317123 7.078946 7.454211 8.266699 8.593512 8.961835 2.563572 2.930436 4.554158 4.760977 1.792918 0.000000 2.849893 2.456938 2.203119 3.510839 4.806082 1.100598 2.711086 6.037632 2.904985 7.055428 4.347646 3.793953 5.391953 7.319637 8.324287 5.666546 6.468066 6.909501 7.583914 7.780474 3.794792 3.703726 5.005841 4.959763 1.797029 1.792090 0.000000 2.692717 2.398596 2.216883 3.546889 4.103185 2.929451 1.097187 5.534785 2.736878 6.692403 4.103239 2.121729 4.407229 7.014559 8.040631 4.486833 5.233693 5.364325 6.006367 6.067767 3.891609 4.356098 3.707945 4.257233 3.868012 3.428381 2.695597 0.000000 4.976640 7.091671 4.311230 2.883419 2.215801 5.326528 4.758801 1.102942 6.338709 2.109690 7.057984 4.409257 7.644527 3.526893 2.666726 8.632532 7.531397 9.419763 8.425196 9.330915 2.638925 3.259257 2.535009 3.128383 5.536143 5.196577 6.309872 5.799918 0.000000 3.182115 2.692941 4.559772 5.517601 5.817648 4.819084 5.196455 7.119192 2.129563 7.545367 1.105953 6.506013 2.169781 6.890535 9.031347 2.831873 3.299666 4.172286 4.505441 4.857949 6.512811 5.439992 6.130810 5.053441 4.613840 5.923334 4.561542 4.773894 7.971994 0.000000 2.410156 3.317422 3.940933 4.467319 4.429811 4.629321 4.752412 5.605422 2.160370 5.888169 1.101102 5.926252 2.176244 5.141685 7.370362 3.467539 2.642304 4.631396 4.053606 4.869331 5.556279 4.366311 4.852799 3.512984 4.393594 5.675310 4.768520 4.658729 6.553528 1.792775 0.000000 4.112160 5.209276 2.862401 2.764082 3.090051 3.775455 2.157062 3.861646 5.059077 5.224798 6.303070 1.095931 6.718521 6.177884 6.183148 7.177282 7.078760 7.924049 7.838233 8.236756 2.264944 3.812389 2.516372 3.977392 4.643930 3.506286 4.320696 3.117486 3.552492 7.154621 6.376055 0.000000 4.540709 4.850750 3.551458 4.127632 4.379453 4.383104 2.133029 5.423894 5.032237 6.745256 6.298282 1.095704 6.408947 7.499183 7.817420 6.505611 6.885272 7.064998 7.419285 7.506794 3.911964 5.189507 3.581433 4.985747 5.421115 4.294476 4.481113 2.453017 5.264307 7.107574 6.657834 1.862539 0.000000 5.472806 7.762296 5.880980 4.707406 3.949879 6.739085 6.963811 3.288870 6.595884 2.171644 6.467743 7.358225 7.193847 1.108358 2.806248 8.559823 6.767146 9.412943 7.820700 9.090740 5.326004 4.204321 4.862991 3.565695 6.314680 7.134645 7.659694 7.705169 4.171630 7.165323 5.472064 6.929584 8.329224 0.000000 4.063720 6.319963 4.676068 3.759479 2.762034 5.777945 5.601603 2.729474 5.129274 2.198339 4.978122 6.086927 5.544536 1.101828 3.523581 6.883385 5.093313 7.685585 6.136853 7.367848 4.593587 3.547867 3.550762 2.039564 5.535034 6.327681 6.580120 6.231504 3.820628 5.814327 4.053189 5.850049 6.994616 1.787511 0.000000 5.766529 8.017978 6.237780 5.140998 3.912686 7.399128 7.003723 3.268363 6.838816 2.172564 6.626360 7.244034 6.985278 1.108460 2.834792 8.308899 6.275601 8.929159 7.078534 8.386913 5.764996 5.003916 4.497439 3.464113 7.199105 7.827101 8.250724 7.696480 4.159739 7.485474 5.697051 6.851745 8.074624 1.776418 1.787776 0.000000 7.221652 9.542489 7.140671 5.717238 4.624194 8.202840 7.779581 3.247803 8.505378 2.180818 8.673050 7.611101 9.121213 2.830035 1.108521 10.349493 8.545904 10.985767 9.308608 10.514488 5.855746 5.662584 5.085506 4.816708 8.108044 8.280815 9.198570 8.695250 3.448266 9.569499 7.843763 6.878449 8.406052 3.159170 3.853426 2.656735 0.000000 6.949499 9.284320 6.789651 5.293893 4.623421 7.570944 7.700223 3.247891 8.269812 2.180985 8.514835 7.678104 9.244425 2.833259 1.108636 10.511351 8.880428 11.342695 9.852849 11.048304 5.388308 4.936654 5.377824 4.859469 7.295062 7.588685 8.628398 8.657904 3.444248 9.283483 7.648354 6.917372 8.608650 2.628839 3.840767 3.209006 1.776748 0.000000 6.869122 9.130375 6.423403 4.907692 4.148682 7.324706 7.034990 2.635967 8.238895 2.187242 8.710661 6.718575 9.311258 3.515658 1.104037 10.448977 8.980727 11.198686 9.845550 10.927016 4.739062 4.899400 4.611608 4.714022 7.304729 7.189612 8.369369 8.056637 2.314359 9.588553 7.998237 5.833817 7.538479 3.823223 4.368458 3.841757 1.790343 1.791242 0.000000 4.287579 2.700639 5.303180 6.582588 6.768191 5.731854 5.129192 8.244632 3.000503 8.937983 2.757491 6.260414 2.176765 8.513810 10.456725 1.095977 3.435363 2.180487 3.920955 3.445789 7.409558 6.934209 6.621199 6.180649 6.032729 6.711557 5.142149 4.256354 8.943165 2.750253 3.820116 7.193807 6.440967 9.064060 7.439882 8.975731 10.915774 10.945482 10.862968 0.000000 3.957139 4.864840 5.344340 5.647196 4.953013 6.454352 5.704671 5.977084 3.830883 6.091556 2.757224 6.588577 2.178132 5.191037 7.513141 3.438178 1.096825 3.918061 2.178769 3.442310 6.695353 5.816784 5.054154 3.926828 6.445431 7.409070 6.621385 5.580127 6.967352 3.559718 2.380372 7.031697 7.120133 5.782933 4.165560 5.289341 7.666173 7.986192 8.216838 4.341523 0.000000 6.230832 4.989518 7.195460 8.340685 8.168891 7.901863 6.684138 9.582032 5.170576 10.229630 4.735059 7.521334 3.446929 9.766640 11.711041 2.174960 3.917170 1.095936 3.438393 2.180041 9.133599 8.856067 7.777545 7.557008 8.326813 8.804671 7.366462 5.793335 10.267296 4.920043 5.598309 8.482856 7.425265 10.464306 8.729818 9.984252 11.977892 12.339246 12.126485 2.507900 5.013989 0.000000 6.003941 6.423044 7.220603 7.617365 6.733828 8.436585 7.129853 7.708977 5.690781 7.856369 4.734527 7.790025 3.448623 7.052052 9.169513 3.920966 2.177648 3.439487 1.095923 2.179878 8.557260 8.005113 6.487075 5.851189 8.626854 9.342619 8.462671 6.821123 8.592017 5.415773 4.732677 8.338363 8.015183 7.789064 6.173645 6.854009 9.105362 9.800970 9.817035 5.016851 2.504784 4.347030 0.000000 6.910827 6.478981 7.993369 8.776746 8.160479 9.040920 7.551976 9.361787 6.206859 9.780896 5.469718 8.209703 3.939672 9.171190 11.163605 3.445081 3.443900 2.182686 2.180743 1.095834 9.628506 9.303945 7.725836 7.430777 9.407561 9.939207 8.774226 6.917549 10.121355 5.932309 5.944716 8.996520 8.159753 9.943624 8.227223 9.109142 11.200029 11.853777 11.676801 4.351801 4.348179 2.514130 2.513838 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H24O2</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="-0.002421"
                                 y3="0.925949"
                                 z3="-0.750278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.936881"
                                 y3="2.253158"
                                 z3="-0.758251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.915751"
                                 y3="1.980206"
                                 z3="-0.101049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.292106"
                                 y3="1.2749"
                                 z3="-0.100717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.334048"
                                 y3="-0.119701"
                                 z3="0.581195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.947738"
                                 y3="3.231943"
                                 z3="-1.010832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.358636"
                                 y3="2.330472"
                                 z3="1.273524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.742886"
                                 y3="-0.676373"
                                 z3="0.617523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.338667"
                                 y3="1.17931"
                                 z3="-1.009979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.229293"
                                 y3="-1.784628"
                                 z3="-0.013802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.997418"
                                 y3="-0.05103"
                                 z3="-1.635593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.084266"
                                 y3="2.495671"
                                 z3="2.405785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.927704"
                                 y3="-0.75902"
                                 z3="-0.648457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.407541"
                                 y3="-2.704348"
                                 z3="-0.900639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.687212"
                                 y3="-2.192187"
                                 z3="0.139069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.07153"
                                 y3="-0.096107"
                                 z3="-0.133324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.660251"
                                 y3="-2.088334"
                                 z3="-0.237963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.932653"
                                 y3="-0.755203"
                                 z3="0.771173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.523437"
                                 y3="-2.749575"
                                 z3="0.666449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.663299"
                                 y3="-2.084953"
                                 z3="1.172816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.020352"
                                 y3="1.954246"
                                 z3="0.384972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.619694"
                                 y3="1.166701"
                                 z3="-1.151936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.948204"
                                 y3="-0.027418"
                                 z3="1.615372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.640408"
                                 y3="-0.791711"
                                 z3="0.04965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.183497"
                                 y3="2.939076"
                                 z3="-2.050155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.737368"
                                 y3="3.916185"
                                 z3="-0.652643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.014965"
                                 y3="3.765149"
                                 z3="-0.996303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.720844"
                                 y3="2.525996"
                                 z3="1.291158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.452756"
                                 y3="-0.0949"
                                 z3="1.22945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.578597"
                                 y3="0.307218"
                                 z3="-2.505662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.21692"
                                 y3="-0.740387"
                                 z3="-1.993413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.16782"
                                 y3="2.336982"
                                 z3="2.448142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.601139"
                                 y3="2.808877"
                                 z3="3.338017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.860854"
                                 y3="-2.778188"
                                 z3="-1.909357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.364695"
                                 y3="-2.369556"
                                 z3="-1.020693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.391058"
                                 y3="-3.732424"
                                 z3="-0.486547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.773211"
                                 y3="-3.210841"
                                 z3="0.56775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.198482"
                                 y3="-2.219766"
                                 z3="-0.84425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.241365"
                                 y3="-1.497726"
                                 z3="0.794459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.273437"
                                 y3="0.938386"
                                 z3="-0.433699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.775324"
                                 y3="-2.607204"
                                 z3="-0.626171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.813389"
                                 y3="-0.232994"
                                 z3="1.161914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.305345"
                                 y3="-3.77857"
                                 z3="0.974104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.333509"
                                 y3="-2.596237"
                                 z3="1.873001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C18H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,15,6,7,20,18,19,5,8,16,17,4,11,10,13,9,3,2,1/E:(2,3)(7,8)(11,12)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:44OO1CCCCC3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s1s2;s8;s9;s7;s11;s10;s10;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s6;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4037927 0.1765379 0.1414759</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= 14196 NPrTT= 71368 LenC2= 12324 LenP2D= 38251.</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= 248 RedAO= T EigKep= 1.10D-03 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44.</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">-849.133713417572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.173162756458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039449338886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.392128393655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218965637198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.602759505154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.789368888501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.519677315816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.916917810661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.586546234170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066868918354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589310497943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002764263773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589476787732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166289789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589507009806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030222073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589511961029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004951223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589698010929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186049901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589698277057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589698230392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589698521472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589698550750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589698551601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589698551722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.589698551725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-849.589698552</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">8.451098722027e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.949757176291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.768453423244e+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=484604668.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206542 IEndB=      206542 NGot=   939524096 MDV=   462638429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638429 LenY=   462576484</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=  30876 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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523404 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=484410994.</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= 30876 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.98D+02 6.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 8.44D+01 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.88D-01 5.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.17D-05 5.46D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 8.58D-09 7.61D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.78D-13 8.23D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.70D-16 1.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 599 with 135 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 197.75 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">222.403 9.602 205.995 14.056 1.317 164.854</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">350.156 43.047 368.172 33.757 6.273 298.523</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">PT3908.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 05:10:53 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.80144 -18.75699 -10.02864 -9.97736 -9.92038 -9.91595 -9.90765 -9.90589 -9.90548 -9.90481 -9.90451 -9.90334 -9.90093 -9.89976 -9.89908 -9.88927 -9.88717 -9.88598 -9.88507 -9.88400 -0.99991 -0.92658 -0.77849 -0.75517 -0.72888 -0.71135 -0.68457 -0.67241 -0.66697 -0.64236 -0.61875 -0.61144 -0.57674 -0.54535 -0.54397 -0.53769 -0.52104 -0.46736 -0.45924 -0.45678 -0.43940 -0.42244 -0.41805 -0.41430 -0.40449 -0.39944 -0.39343 -0.38616 -0.38219 -0.37708 -0.37231 -0.36950 -0.36164 -0.35701 -0.34726 -0.34070 -0.33454 -0.33297 -0.32261 -0.31924 -0.31891 -0.30832 -0.30579 -0.30181 -0.29844 -0.29726 -0.28256 -0.27712 -0.25412 -0.23561 -0.22822 -0.22337 -0.21357 -0.19558</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.05166 -0.03730 -0.03641 -0.02997 -0.00292 0.05245 0.08054 0.08651 0.09194 0.09829 0.09899 0.10959 0.11669 0.11971 0.12786 0.13042 0.13384 0.13753 0.14079 0.14489 0.14645 0.14869 0.15404 0.15788 0.15922 0.16163 0.16623 0.16960 0.17761 0.18123 0.18358 0.18654 0.19405 0.19513 0.19785 0.20624 0.20763 0.21627 0.21961 0.22340 0.23093 0.23794 0.24330 0.24470 0.25169 0.25942 0.26881 0.27530 0.27766 0.28613 0.29480 0.30168 0.30637 0.31678 0.32402 0.33247 0.33433 0.33831 0.34291 0.34470 0.35125 0.35974 0.36332 0.36750 0.36915 0.37456 0.38153 0.38675 0.38884 0.39425 0.40040 0.40094 0.40690 0.40897 0.41400 0.42818 0.43212 0.44098 0.44555 0.45733 0.46909 0.47296 0.48149 0.49092 0.50204 0.50477 0.51146 0.52014 0.52302 0.53174 0.55170 0.55270 0.56378 0.58981 0.60071 0.61030 0.61930 0.63093 0.64685 0.65171 0.65925 0.68792 0.69673 0.70775 0.74744 0.77017 0.78469 0.79704 0.83329 0.85582 0.86430 0.87268 0.88355 0.89796 0.91118 0.91853 0.92581 0.94886 0.95295 0.96536 0.96804 0.98078 1.00638 1.02472 1.03743 1.04260 1.06181 1.06883 1.07457 1.08444 1.10558 1.11466 1.13170 1.13664 1.14498 1.15473 1.16050 1.17646 1.18562 1.20246 1.21047 1.25016 1.26381 1.29299 1.31137 1.31850 1.34338 1.36961 1.38871 1.43678 1.46398 1.48580 1.68460 1.79194 22.28715 22.39979 22.43407 22.45091 22.54467 22.55432 22.55756 22.60698 22.62674 22.63661 22.63949 22.65772 22.66507 22.67788 22.69049 22.70257 22.75254 22.77755 41.54186 41.55687</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.300890 -0.267860 0.333112 -0.476816 -0.454447 -0.733187 -0.092045 -0.312970 0.312546 0.369623 -0.661649 -0.595247 0.450045 -0.794310 -0.785022 -0.364661 -0.416326 -0.221148 -0.221283 -0.242350 0.199272 0.229774 0.223743 0.229073 0.220540 0.224761 0.267880 0.265007 0.211706 0.240394 0.234056 0.218501 0.215869 0.217379 0.230024 0.219444 0.215525 0.214862 0.227086 0.260114 0.230098 0.226043 0.225653 0.228079</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O 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="20">-0.300890 -0.267860 0.333112 -0.047770 -0.001631 -0.020006 0.172962 -0.101264 0.312546 0.369623 -0.187199 -0.160877 0.450045 -0.127463 -0.127549 -0.104547 -0.186228 0.004896 0.004371 -0.014271</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">-6.50754377e-01 -4.02272150e-01 -7.47945662e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22402816e+02 9.60185403e+00 2.05995094e+02 1.40561323e+01 1.31740841e+00 1.64853539e+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">-12.6747 -9.3905 -6.6016 0.0004 0.0006 0.0008 5.1856 16.1309 20.0345</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">-10.1530 16.0809 19.6108 25.3044 37.0597 59.8197 70.8643 104.2250 107.0505 117.8380 122.0763 135.1450 182.8444 189.9003 205.7362 226.5545 266.9952 273.3964 290.4490 296.3142 306.3953 339.7949 369.6408 380.0165 404.1062 414.3453 425.4268 464.5320 469.5705 507.0456 523.2227 546.6944 613.9837 623.7394 679.2689 690.9550 702.6174 718.1576 739.0640 760.2618 793.1972 823.6410 828.9405 853.2047 853.6601 898.1540 921.8885 927.6605 942.2497 945.2113 947.4241 973.3095 976.6853 989.8351 993.5894 995.3794 1008.3702 1017.5601 1027.4312 1029.3544 1053.5310 1062.9606 1079.3020 1082.0088 1104.2930 1119.9659 1130.0264 1171.9617 1174.8232 1190.0236 1202.5364 1223.6679 1232.7595 1256.8678 1270.7377 1283.3540 1299.8869 1310.5096 1333.2648 1342.2590 1358.8972 1377.7952 1383.2802 1388.4405 1398.4004 1421.2133 1439.9645 1453.1131 1454.2019 1455.3873 1461.3865 1467.5984 1472.4112 1473.8575 1482.3769 1483.3533 1486.6531 1594.3174 1609.7433 1622.7888 1653.0599 1695.3046 2956.0840 2962.9697 2986.0171 2991.5199 2995.7164 3013.2694 3026.9225 3030.3908 3041.2428 3054.1513 3076.4764 3081.3660 3086.1245 3094.4942 3096.1791 3097.0931 3119.7908 3119.8495 3126.5447 3132.6137 3138.8090 3149.2011 3163.8195 3198.9591</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.7475 3.2637 3.4935 3.3832 3.9317 2.7505 2.2991 4.0870 1.2612 3.3613 4.1426 2.9672 1.1847 3.0613 4.1817 1.1251 2.4229 2.5717 2.6886 2.5517 3.7988 2.6433 2.7238 2.9549 2.8145 2.6517 2.6988 2.8623 2.3648 4.1113 3.7207 2.7717 5.4104 3.6068 2.0345 4.5081 2.4794 2.3175 1.6712 2.5406 2.1549 2.5535 2.4011 1.3093 1.5421 3.2351 1.8882 1.8025 1.3428 1.9428 1.3955 1.8702 1.3937 5.2757 1.2526 1.3635 1.1400 2.1518 2.2278 1.5979 1.8386 1.9848 1.6924 1.6660 1.8071 2.1609 2.2592 1.0863 1.5307 1.1403 2.6697 1.9474 1.9791 2.0871 1.3203 1.5911 1.3247 1.3232 1.2866 1.4280 1.4509 1.2032 7.9749 1.3149 1.2310 1.1816 2.0737 1.0715 1.1364 1.0507 1.0601 1.0805 1.0459 1.0774 1.0642 2.1552 1.0892 6.1899 6.3636 8.7250 4.6781 6.4857 1.0372 1.0386 1.0577 1.0427 1.0617 1.0622 1.0970 1.0963 1.0969 1.0897 1.0985 1.0964 1.0992 1.0952 1.0605 1.0993 1.0859 1.0987 1.0874 1.0933 1.0922 1.0963 1.1017 1.1137</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0003 0.0005 0.0008 0.0013 0.0032 0.0058 0.0068 0.0262 0.0085 0.0275 0.0364 0.0319 0.0233 0.0650 0.1043 0.0340 0.1018 0.1133 0.1336 0.1320 0.2101 0.1798 0.2193 0.2514 0.2708 0.2682 0.2878 0.3639 0.3072 0.6228 0.6001 0.4881 1.2017 0.8268 0.5531 1.2681 0.7212 0.7042 0.5378 0.8652 0.7988 1.0206 0.9721 0.5616 0.6621 1.5376 0.9455 0.9139 0.7024 1.0227 0.7380 1.0439 0.7833 3.0455 0.7286 0.7960 0.6830 1.3127 1.3856 0.9975 1.2024 1.3213 1.1615 1.1492 1.2984 1.5970 1.6997 0.8791 1.2447 0.9515 2.2746 1.7180 1.7721 1.9426 1.2562 1.5440 1.3188 1.3389 1.3475 1.5159 1.5786 1.3458 8.9907 1.4935 1.4183 1.4061 2.5333 1.3330 1.4159 1.3113 1.3339 1.3711 1.3360 1.3789 1.3778 2.7940 1.4184 9.2701 9.7155 13.5375 7.5317 10.9825 5.3402 5.3720 5.5566 5.4981 5.6140 5.6826 5.9217 5.9317 5.9777 5.9888 6.1260 6.1334 6.1680 6.1789 5.9899 6.2128 6.2269 6.3010 6.2625 6.3214 6.3397 6.4061 6.4971 6.7150</array>
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                        id="a38"
                        x3="-6.361425"
                        y3="2.331617"
                        z3="-0.514679"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.337959"
                        y3="0.919491"
                        z3="-1.616449"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.030541"
                        y3="-0.62964"
                        z3="1.229331"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.620367"
                        y3="2.5807"
                        z3="-0.424029"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.681931"
                        y3="-0.351569"
                        z3="-0.637524"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.262085"
                        y3="2.856537"
                        z3="-2.295557"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.302363"
                        y3="1.392318"
                        z3="-2.408296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,15,6,7,20,18,19,5,8,16,17,4,11,10,13,9,3,2,1/E:(2,3)(7,8)(11,12)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:44OO1CCCCC3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s1s2;s8;s9;s7;s11;s10;s10;s13;s13;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s6;s7;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
