<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-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="0.01307"
                        y3="0.17061"
                        z3="0.18911"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.39056"
                        y3="-2.49905"
                        z3="-0.19859"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.35195"
                        y3="1.50646"
                        z3="-2.03529"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.82361"
                        y3="-0.3671"
                        z3="0.63497"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.14531"
                        y3="0.2695"
                        z3="1.11106"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.20549"
                        y3="0.31703"
                        z3="-0.58899"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.81811"
                        y3="-0.23166"
                        z3="-0.93825"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.94497"
                        y3="1.71456"
                        z3="1.58356"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.23612"
                        y3="0.19438"
                        z3="0.03498"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.81113"
                        y3="-1.76607"
                        z3="-1.05796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.38376"
                        y3="0.09644"
                        z3="-0.02615"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.36903"
                        y3="-2.27968"
                        z3="-2.35657"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.04885"
                        y3="0.81432"
                        z3="-1.04442"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.11349"
                        y3="-0.65902"
                        z3="0.8952"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.51419"
                        y3="-0.69659"
                        z3="0.80688"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.44301"
                        y3="0.76853"
                        z3="-1.13599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.16983"
                        y3="0.0121"
                        z3="-0.21387"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.29016"
                        y3="-1.50464"
                        z3="1.79436"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.77067"
                        y3="2.75106"
                        z3="-1.55736"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.99297"
                        y3="-1.4410"
                        z3="0.42501"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.08326"
                        y3="-0.3449"
                        z3="1.46455"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.49277"
                        y3="-0.33198"
                        z3="1.99209"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.10803"
                        y3="1.40566"
                        z3="-0.38887"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.87226"
                        y3="0.22186"
                        z3="-1.46704"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.41231"
                        y3="0.23601"
                        z3="-1.86896"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.86129"
                        y3="2.11708"
                        z3="2.02777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.66256"
                        y3="2.37807"
                        z3="0.75975"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.15432"
                        y3="1.77884"
                        z3="2.33977"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.19979"
                        y3="0.53788"
                        z3="0.42688"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.99853"
                        y3="0.81997"
                        z3="-0.83113"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.37362"
                        y3="-0.83095"
                        z3="-0.32325"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.37815"
                        y3="-1.89959"
                        z3="-2.55517"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.73466"
                        y3="-1.99702"
                        z3="-3.20748"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.42649"
                        y3="-3.37881"
                        z3="-2.35242"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.5744"
                        y3="-1.22286"
                        z3="1.65777"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.94338"
                        y3="1.32109"
                        z3="-1.92993"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.25459"
                        y3="-0.0252"
                        z3="-0.29018"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.09701"
                        y3="-1.16925"
                        z3="2.82383"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.00739"
                        y3="-2.56735"
                        z3="1.74409"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.37419"
                        y3="-1.45108"
                        z3="1.63393"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.56909"
                        y3="3.44246"
                        z3="-1.27492"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.09862"
                        y3="2.55576"
                        z3="-0.7147"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.2274"
                        y3="3.10976"
                        z3="-2.43713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <formula concise="C16H24O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H24O3/c1-11(2)6-8-14(13(4)17)19-16-10-12(3)7-9-15(16)18-5/h7,9-11,14H,6,8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,12,19,4,17,6,16,14,5,15,10,7,13,11,2,3,1/E:(1,2)/CRV:7.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:43OO1OCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s2s7;s1;s10;s3s11;s11;s14;s13;s15s16;s15;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s14;s16;s17;s18;s18;s18;s19;s19;s19;/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-21286.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=000271827.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">000271827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 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="43">15.9949146 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 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="43">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="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">7 11 10 13 19 5 6 20 21 8 9 22 7 23 24 10 25 26 27 28 29 30 31 12 13 14 32 33 34 16 15 35 17 18 17 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4573 1.3895 1.2053 1.3952 1.4544 1.5423 1.5324 1.1073 1.1121 1.5335 1.5341 1.1219 1.5323 1.1112 1.1066 1.5391 1.1179 1.095 1.0948 1.096 1.0956 1.0945 1.0948 1.5038 1.4123 1.3972 1.0965 1.0984 1.1006 1.3979 1.404 1.0909 1.405 1.4934 1.3967 1.0891 1.0881 1.0998 1.1008 1.0971 1.0933 1.0954 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">7 13 5 5 5 6 6 20 4 4 4 8 8 9 4 4 4 7 7 23 1 1 1 6 6 10 5 5 5 26 26 27 5 5 5 29 29 30 2 2 7 1 1 13 10 10 10 32 32 33 3 3 11 11 11 15 14 14 17 13 13 17 15 15 16 15 15 15 38 38 39 3 3 3 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">11 19 6 20 21 20 21 21 8 9 22 9 22 22 7 23 24 23 24 24 6 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 12 12 13 14 14 32 33 34 33 34 34 11 16 16 15 35 35 17 18 18 17 36 36 16 37 37 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">115.3454 113.0028 114.076 109.1336 109.3891 110.0741 108.5639 105.2269 111.8455 111.8757 106.6496 110.8031 107.6796 107.7205 112.7938 109.2035 110.6289 108.2081 109.5058 106.2608 103.9601 109.4385 108.7573 112.2615 111.6322 110.5295 111.2278 111.8973 111.2304 107.3575 107.5916 107.3112 111.0498 111.8843 111.3883 107.1456 107.4708 107.6766 123.5333 122.512 113.9528 123.3074 116.2271 120.2875 112.3 111.5208 110.927 107.5796 107.3858 106.8625 121.938 117.8975 120.0158 119.6073 118.8379 121.5446 119.8521 119.4244 120.7202 119.57 119.2973 121.1321 120.6634 119.9266 119.41 111.2651 111.0189 112.9729 106.9789 107.1881 107.1124 109.5236 110.2078 102.398 111.2275 111.2788 111.8559</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">11 11 11 7 7 19 19 13 13 13 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 9 9 9 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 23 23 23 24 24 24 1 1 6 6 25 25 2 2 2 7 7 7 1 1 14 14 1 1 13 13 3 3 11 11 11 11 35 35 14 14 18 18 14 14 14 17 17 17 13 13 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">7 7 7 11 11 13 13 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">6 10 25 13 14 11 16 41 42 43 8 9 22 8 9 22 8 9 22 7 23 24 7 23 24 7 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 10 25 1 10 25 1 10 25 2 12 2 12 2 12 32 33 34 32 33 34 3 16 3 16 15 35 15 35 17 36 17 36 17 18 17 18 16 37 16 37 38 39 40 38 39 40 15 37 15 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-164.3057 75.5824 -45.2543 59.4478 -125.3981 75.4012 -109.0338 65.1114 -57.5636 -176.7123 -63.4266 61.5531 179.0962 173.0044 -62.0159 55.5272 58.3707 -176.6496 -59.1065 173.3407 52.9908 -63.6211 -63.6 176.05 59.4382 51.0897 -69.2602 174.1279 -173.3234 66.6063 -53.4068 61.1046 -58.9657 -178.9788 -56.466 -176.5364 63.4505 173.0976 -67.2327 53.3478 -61.3474 58.3223 178.9028 56.1982 175.868 -63.5515 -66.4082 51.7755 176.5245 54.5108 172.6945 -62.5564 169.93 -71.8862 52.8628 12.7743 -166.7442 -102.1169 78.3647 132.5282 -46.9902 125.87 -113.2904 5.6977 -54.606 66.2336 -174.7783 -9.4034 175.1234 175.6312 0.158 -175.0485 6.0966 0.2618 -178.5931 -175.7871 3.9307 -0.1335 179.5843 -0.7023 179.9585 178.1207 -1.2186 0.7335 -179.3147 -179.936 0.0158 -58.8045 60.2231 -179.4281 121.8621 -119.1103 1.2385 -0.312 179.7359 179.9755 0.0235</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">227</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 11798 LenP2D= 37161.</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= 238 RedAO= T EigKep= 4.84D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 17 out of a maximum of 227</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="123">0.00015 0.00234 0.00244 0.00315 0.00321 0.00325 0.00393 0.00742 0.00871 0.01194 0.01414 0.01570 0.01929 0.02041 0.02063 0.02082 0.02096 0.02125 0.02130 0.02354 0.02696 0.03316 0.03408 0.03478 0.03536 0.04752 0.04796 0.04813 0.04987 0.05122 0.05417 0.05424 0.05497 0.05508 0.06000 0.06893 0.07180 0.07259 0.07398 0.07795 0.08534 0.08779 0.10122 0.10558 0.12375 0.12467 0.15235 0.15287 0.15949 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16012 0.16018 0.16049 0.16058 0.16110 0.16224 0.16524 0.17221 0.17492 0.17875 0.20610 0.21211 0.21743 0.22303 0.22949 0.23434 0.23757 0.24660 0.24828 0.25030 0.25335 0.26652 0.27644 0.29068 0.29107 0.29236 0.29419 0.31104 0.31558 0.31802 0.32058 0.32421 0.32824 0.32893 0.33074 0.33251 0.33371 0.33546 0.33650 0.33742 0.33892 0.34026 0.34138 0.34150 0.34185 0.34224 0.34256 0.34289 0.34311 0.34417 0.34578 0.34743 0.34857 0.34978 0.35263 0.37258 0.38821 0.41709 0.42320 0.44101 0.44584 0.45649 0.45975 0.48233 0.48946 0.87916</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.92720285D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00196446 0.00000487 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000468 0.00000024 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="217">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="217">2.79593 2.68272 2.37433 2.68664 2.79845 2.94012 2.92078 2.09551 2.09057 2.92649 2.92661 2.09895 2.92797 2.08996 2.09162 2.91942 2.09898 2.09013 2.09108 2.08992 2.09007 2.09130 2.09112 2.88186 2.69015 2.65991 2.08766 2.09363 2.08094 2.66243 2.67970 2.06836 2.68047 2.87094 2.67121 2.06938 2.07147 2.09154 2.08897 2.08554 2.09145 2.08945 2.08086 2.01954 1.98454 2.00396 1.89440 1.90537 1.90822 1.88959 1.85678 1.96305 1.96332 1.84889 1.93684 1.87125 1.87357 1.98234 1.92386 1.93175 1.85977 1.89529 1.86590 1.85240 1.94807 1.90339 1.95368 1.91165 1.89391 1.93331 1.94783 1.93993 1.87228 1.88506 1.88263 1.93471 1.94498 1.94199 1.87236 1.88229 1.88464 2.13869 2.13029 2.01406 2.11661 2.06870 2.09639 1.95561 1.90242 1.92113 1.86865 1.92031 1.89396 2.12006 2.07997 2.08246 2.11146 2.05385 2.11730 2.06657 2.10121 2.11536 2.09824 2.06609 2.11884 2.11064 2.08675 2.08578 1.94119 1.94257 1.94525 1.86834 1.87911 1.88404 1.92232 1.93462 1.84431 1.91535 1.91729 1.92897 -2.94657 1.20372 -0.88863 1.12891 -2.07129 1.24022 -1.94146 1.10965 -1.01342 -3.10369 -1.12710 1.07538 3.11720 3.01507 -1.06564 0.97618 0.99800 -3.08270 -1.04088 3.02338 0.93796 -1.12261 -1.12625 3.07152 1.01095 0.88972 -1.19570 3.02692 -3.00540 1.19288 -0.90961 1.06109 -1.02381 -3.12630 -0.97990 -3.06480 1.11589 3.02346 -1.17567 0.92886 -1.04319 1.04087 -3.13778 0.99638 3.08044 -1.09821 -1.10380 1.02553 3.12694 1.01778 -3.13608 -1.03467 3.02217 -1.13169 0.96972 0.28530 -2.83806 -1.78826 1.37156 2.38322 -0.74014 2.44047 -1.77771 0.29763 -0.71925 1.34575 -2.86209 -0.06521 3.11653 3.13591 0.03447 -3.09832 0.07936 -0.01463 -3.12014 -3.12728 0.02044 -0.02491 3.12281 -0.01464 3.13789 3.08955 -0.04112 0.02433 -3.12290 -3.12829 0.00767 -1.18725 0.89445 2.99880 1.96559 -2.23590 -0.13155 -0.00460 -3.14055 3.13068 -0.00528</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="217">2.79593 2.68269 2.37431 2.68662 2.79846 2.94014 2.92077 2.09549 2.09057 2.92649 2.92661 2.09893 2.92803 2.08995 2.09160 2.91945 2.09899 2.09014 2.09108 2.08993 2.09008 2.09131 2.09112 2.88188 2.69015 2.65991 2.08760 2.09366 2.08095 2.66242 2.67971 2.06838 2.68046 2.87093 2.67123 2.06938 2.07147 2.09159 2.08893 2.08555 2.09146 2.08945 2.08086 2.01965 1.98455 2.00394 1.89434 1.90544 1.90816 1.88965 1.85679 1.96313 1.96329 1.84886 1.93685 1.87120 1.87358 1.98245 1.92388 1.93167 1.85973 1.89530 1.86589 1.85233 1.94810 1.90343 1.95372 1.91167 1.89385 1.93330 1.94784 1.93994 1.87226 1.88506 1.88264 1.93473 1.94497 1.94198 1.87237 1.88230 1.88462 2.13874 2.13038 2.01391 2.11662 2.06867 2.09641 1.95587 1.90196 1.92120 1.86862 1.92064 1.89377 2.12008 2.07998 2.08244 2.11146 2.05384 2.11731 2.06655 2.10119 2.11539 2.09826 2.06608 2.11883 2.11065 2.08676 2.08577 1.94112 1.94265 1.94525 1.86833 1.87903 1.88411 1.92233 1.93463 1.84425 1.91532 1.91732 1.92902 -2.94685 1.20340 -0.88891 1.12894 -2.07119 1.24082 -1.94091 1.10910 -1.01395 -3.10426 -1.12794 1.07459 3.11639 3.01437 -1.06629 0.97551 0.99728 -3.08338 -1.04158 3.02402 0.93856 -1.12194 -1.12575 3.07198 1.01148 0.89024 -1.19521 3.02747 -3.00534 1.19297 -0.90956 1.06113 -1.02374 -3.12627 -0.97986 -3.06473 1.11593 3.02348 -1.17563 0.92886 -1.04308 1.04099 -3.13770 0.99645 3.08052 -1.09817 -1.10381 1.02553 3.12691 1.01783 -3.13601 -1.03463 3.02218 -1.13166 0.96972 0.28674 -2.83639 -1.78678 1.37327 2.38469 -0.73845 2.44631 -1.77204 0.30283 -0.71364 1.35119 -2.85713 -0.06543 3.11636 3.13563 0.03423 -3.09808 0.07944 -0.01433 -3.11999 -3.12719 0.02046 -0.02486 3.12279 -0.01482 3.13736 3.08954 -0.04148 0.02431 -3.12282 -3.12795 0.00810 -1.19141 0.89030 2.99479 1.96107 -2.24042 -0.13592 -0.00451 -3.14057 3.13084 -0.00522</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">0.000050 0.000008 0.009829 0.001964</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">-7.288236e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">7 11 10 13 19 5 6 20 21 8 9 22 7 23 24 10 25 26 27 28 29 30 31 12 13 14 32 33 34 16 15 35 17 18 17 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4795 1.4196 1.2564 1.4217 1.4809 1.5558 1.5456 1.1089 1.1063 1.5486 1.5487 1.1107 1.5494 1.106 1.1068 1.5449 1.1107 1.106 1.1066 1.1059 1.106 1.1067 1.1066 1.525 1.4236 1.4076 1.1047 1.1079 1.1012 1.4089 1.418 1.0945 1.4184 1.5192 1.4135 1.0951 1.0962 1.1068 1.1054 1.1036 1.1067 1.1057 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">7 13 5 5 5 6 6 20 4 4 4 8 8 9 4 4 4 7 7 23 1 1 1 6 6 10 5 5 5 26 26 27 5 5 5 29 29 30 2 2 7 1 1 13 10 10 10 32 32 33 3 3 11 11 11 15 14 14 17 13 13 17 15 15 16 15 15 15 38 38 39 3 3 3 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">11 19 6 20 21 20 21 21 8 9 22 9 22 22 7 23 24 23 24 24 6 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 12 12 13 14 14 32 33 34 33 34 34 11 16 16 15 35 35 17 18 18 17 36 36 16 37 37 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">115.711 113.7058 114.8187 108.5411 109.1694 109.3328 108.2656 106.3854 112.4747 112.4901 105.9337 110.9728 107.2146 107.3475 113.5795 110.2292 110.6813 106.5569 108.5922 106.9085 106.1349 111.6162 109.0563 111.9375 109.5293 108.5132 110.7703 111.6025 111.1496 107.2738 108.0061 107.8665 110.8507 111.4391 111.268 107.2785 107.8471 107.9817 122.538 122.0565 115.3969 121.2726 118.5276 120.1144 112.0485 109.0006 110.0729 107.0658 110.0258 108.5157 121.4707 119.1737 119.3163 120.9775 117.6768 121.3125 118.4055 120.3903 121.2011 120.2203 118.3782 121.4006 120.931 119.562 119.5062 111.222 111.3008 111.4547 107.0478 107.6654 107.9476 110.1411 110.8458 105.671 109.7412 109.8529 110.5219</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">11 11 11 7 7 19 19 13 13 13 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 9 9 9 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 23 23 23 24 24 24 1 1 6 6 25 25 2 2 2 7 7 7 1 1 14 14 1 1 13 13 3 3 11 11 11 11 35 35 14 14 18 18 14 14 14 17 17 17 13 13 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">7 7 7 11 11 13 13 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 10 25 13 14 11 16 41 42 43 8 9 22 8 9 22 8 9 22 7 23 24 7 23 24 7 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 10 25 1 10 25 1 10 25 2 12 2 12 2 12 32 33 34 32 33 34 3 16 3 16 15 35 15 35 17 36 17 36 17 18 17 18 16 37 16 37 38 39 40 38 39 40 15 37 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-168.8259 68.9679 -50.9147 64.6817 -118.6761 71.0596 -111.2376 63.5785 -58.0647 -177.8286 -64.5782 61.6145 178.6023 172.7508 -61.0566 55.9312 57.1814 -176.6259 -59.6381 173.2267 53.7409 -64.3208 -64.5293 175.9849 57.9232 50.9771 -68.5086 173.4296 -172.197 68.3472 -52.117 60.796 -58.6598 -179.1241 -56.1443 -175.6001 63.9357 173.2313 -67.361 53.2196 -59.7701 59.6376 -179.7818 57.0886 176.4964 -62.923 -63.2432 58.7585 179.1602 58.3143 -179.684 -59.2823 173.1575 -64.8408 55.5609 16.3468 -162.6089 -102.4596 78.5848 136.5487 -42.4069 139.8288 -101.8553 17.0531 -41.21 77.1058 -163.9858 -3.7361 178.5642 179.6744 1.9748 -177.5207 4.5472 -0.8384 -178.7706 -179.1801 1.1711 -1.4271 178.9241 -0.8387 179.7877 177.0179 -2.3557 1.3939 -178.9291 -179.2378 0.4392 -68.0242 51.2481 171.8184 112.6199 -128.1078 -7.5374 -0.2633 -179.9405 179.3747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.013066"
                                 y3="0.170609"
                                 z3="0.189109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.390555"
                                 y3="-2.499052"
                                 z3="-0.198593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.35195"
                                 y3="1.50646"
                                 z3="-2.035293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.823608"
                                 y3="-0.367103"
                                 z3="0.634974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.145308"
                                 y3="0.269495"
                                 z3="1.111061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.205486"
                                 y3="0.317032"
                                 z3="-0.588994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.818108"
                                 y3="-0.231663"
                                 z3="-0.938253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.944971"
                                 y3="1.71456"
                                 z3="1.583557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.236118"
                                 y3="0.19438"
                                 z3="0.034979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.811134"
                                 y3="-1.766074"
                                 z3="-1.057963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.383755"
                                 y3="0.096444"
                                 z3="-0.026149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.369031"
                                 y3="-2.279678"
                                 z3="-2.356572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.048845"
                                 y3="0.814322"
                                 z3="-1.044422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.113488"
                                 y3="-0.659024"
                                 z3="0.895197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.51419"
                                 y3="-0.696589"
                                 z3="0.806879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.443015"
                                 y3="0.768528"
                                 z3="-1.135985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.169832"
                                 y3="0.012095"
                                 z3="-0.213873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.290164"
                                 y3="-1.504637"
                                 z3="1.794357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.77067"
                                 y3="2.751057"
                                 z3="-1.55736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.99297"
                                 y3="-1.441003"
                                 z3="0.425008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.083259"
                                 y3="-0.344895"
                                 z3="1.464545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.492767"
                                 y3="-0.331978"
                                 z3="1.992092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.108026"
                                 y3="1.405662"
                                 z3="-0.38887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.872258"
                                 y3="0.221861"
                                 z3="-1.467041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.412309"
                                 y3="0.236011"
                                 z3="-1.868964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.861285"
                                 y3="2.117076"
                                 z3="2.027766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.662562"
                                 y3="2.378066"
                                 z3="0.75975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.154323"
                                 y3="1.778839"
                                 z3="2.339773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.19979"
                                 y3="0.537876"
                                 z3="0.426877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.998533"
                                 y3="0.819968"
                                 z3="-0.831127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.37362"
                                 y3="-0.830953"
                                 z3="-0.32325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.378153"
                                 y3="-1.899594"
                                 z3="-2.555168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.734659"
                                 y3="-1.997016"
                                 z3="-3.207482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.426493"
                                 y3="-3.378811"
                                 z3="-2.352419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.574396"
                                 y3="-1.22286"
                                 z3="1.657773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.943376"
                                 y3="1.321091"
                                 z3="-1.92993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.254587"
                                 y3="-0.025195"
                                 z3="-0.290182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.097012"
                                 y3="-1.169247"
                                 z3="2.823831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.007387"
                                 y3="-2.567347"
                                 z3="1.744087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.374194"
                                 y3="-1.451083"
                                 z3="1.633925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.569085"
                                 y3="3.44246"
                                 z3="-1.274921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.098615"
                                 y3="2.555756"
                                 z3="-0.714697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.227398"
                                 y3="3.109756"
                                 z3="-2.437133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-11(2)6-8-14(13(4)17)19-16-10-12(3)7-9-15(16)18-5/h7,9-11,14H,6,8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,12,19,4,17,6,16,14,5,15,10,7,13,11,2,3,1/E:(1,2)/CRV:7.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:43OO1OCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s2s7;s1;s10;s3s11;s11;s14;s13;s15s16;s15;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.727694 0.000000 2.919773 4.738556 0.000000 2.921412 3.340627 5.298665 0.000000 4.260499 4.845433 6.453640 1.542338 0.000000 2.355601 3.372939 4.020183 1.532388 2.579798 0.000000 1.457264 2.423005 2.988933 2.552532 3.939684 1.532275 0.000000 4.471502 5.793484 6.418470 2.547663 1.533493 3.114301 4.463696 0.000000 5.251500 5.548749 7.029240 2.548620 1.534099 3.096630 4.543953 2.525094 0.000000 2.446474 1.205264 4.042720 2.978793 4.468212 2.550192 1.539089 5.377116 4.961692 0.000000 1.389469 3.148732 2.454754 4.284141 5.647453 3.639795 2.405782 5.796962 6.620880 3.057965 0.000000 3.794020 2.379583 4.673521 3.837067 5.121570 3.250676 2.551374 6.173655 5.176373 1.503803 4.319104 0.000000 2.465839 4.200541 1.395186 5.287432 6.581069 4.307441 3.053650 6.606249 7.390543 3.852026 1.412294 4.793376 0.000000 2.366141 3.294285 3.722504 4.952560 6.330977 4.670015 3.484025 6.543139 7.448824 3.686978 1.397183 5.032739 2.436606 0.000000 3.659446 4.416659 4.196028 6.348685 7.726173 5.974160 4.693660 7.877560 8.829357 4.830100 2.421072 6.029879 2.803106 1.403986 0.000000 3.725310 5.123675 2.392875 6.610334 7.929748 5.692856 4.381398 7.929264 8.776568 4.952583 2.433924 5.825563 1.397924 2.816247 2.434410 0.000000 4.179261 5.206076 3.673031 7.054965 8.423969 6.393620 5.046156 8.484054 9.411007 5.355781 2.793668 6.365720 2.414946 2.430841 1.405003 1.396691 0.000000 4.865885 5.183613 5.689115 7.296842 8.647059 7.154880 5.931447 8.844496 9.835249 5.850412 3.784827 7.060976 4.296481 2.502293 1.493382 3.804188 2.519513 0.000000 3.206685 5.546020 1.454417 5.239092 6.119270 3.964810 3.435714 5.759944 6.719646 4.812065 3.125292 5.524976 2.376506 4.409858 5.000279 3.354013 4.567403 6.460014 0.000000 3.418946 2.877657 5.798185 1.107263 2.173558 2.176929 2.837430 3.493726 2.803268 2.658060 4.660795 3.328324 5.715384 5.187339 6.560725 6.981449 7.336579 7.411019 5.972281 0.000000 2.507401 3.204944 5.241855 1.112114 2.180475 2.161044 2.717879 2.778757 3.503569 3.162451 3.799623 4.342170 4.971215 4.246825 5.646915 6.208234 6.484264 6.486470 5.182831 1.763424 0.000000 4.879126 5.130639 7.332148 2.151533 1.121924 3.509255 4.701075 2.157614 2.158684 4.991381 6.228190 5.697556 7.302541 6.704681 8.102409 8.600733 8.945686 8.863075 7.057442 2.436202 2.466617 0.000000 2.521596 4.269977 3.833054 2.168642 2.773299 1.111154 2.155584 2.712979 3.381096 3.491350 3.746752 4.242605 4.249589 4.871646 6.120342 5.637214 6.433052 7.360242 3.385609 3.090150 2.549551 3.791486 0.000000 3.327244 3.895020 4.451633 2.183509 2.875680 1.106621 2.169063 3.561602 2.800831 2.892657 4.495058 3.051009 4.974623 5.586930 6.841124 6.347528 7.155799 8.057158 4.435754 2.521812 3.088354 3.859843 1.774229 0.000000 2.102590 3.204869 2.180439 3.528146 4.776709 2.204625 1.117862 5.156133 5.186122 2.196617 2.577070 2.735282 2.659247 3.849847 4.842238 3.960348 4.877036 6.209914 2.796783 3.838554 3.773832 5.646282 2.536576 2.492607 0.000000 5.561357 6.800937 7.448865 3.501877 2.183238 4.140152 5.537249 1.094976 2.794362 6.403460 6.877648 7.123883 7.673683 7.591897 8.919409 8.988287 9.540281 9.844811 6.706264 4.326588 3.754457 2.476882 3.731846 4.445418 6.206150 0.000000 4.325360 5.950692 5.806659 2.873215 2.191469 2.861825 4.217205 1.094830 2.787446 5.348703 5.593635 6.055273 6.190356 6.527252 7.807784 7.528190 8.239670 8.910199 5.016141 3.891747 3.225748 3.090671 2.163673 3.198812 4.697093 1.764346 0.000000 4.152603 5.690524 6.286644 2.760576 2.184011 3.408056 4.499497 1.095956 3.486611 5.440731 5.387225 6.458675 6.281403 5.981623 7.276440 7.525058 7.955233 8.154697 5.615908 3.749632 2.534452 2.523462 2.946098 4.122569 5.254753 1.767900 1.764611 0.000000 6.228242 6.584934 8.001826 3.501556 2.181979 4.127376 5.605200 2.794048 1.095553 6.045705 7.609878 6.246794 8.383384 8.412044 9.799475 9.771357 10.402695 10.774089 7.577775 3.768244 4.336112 2.473959 4.261576 3.841778 6.233534 2.616928 3.151925 3.804475 0.000000 5.155451 5.713970 6.499994 2.879043 2.191599 2.848277 4.312001 2.782263 1.094507 4.926802 6.473413 5.010796 7.050607 7.466489 8.800538 8.447208 9.224564 9.928587 6.127008 3.272942 3.889195 3.090848 2.982224 2.298513 4.738308 3.142387 2.596801 3.791458 1.762149 0.000000 5.502911 5.256332 7.323106 2.763315 2.185631 3.380172 4.635738 3.486630 1.094780 4.714927 6.827185 4.719103 7.636754 7.587553 8.960380 8.997329 9.581240 9.915989 7.218457 2.568958 3.776101 2.526992 3.958643 2.945078 5.304927 3.805343 3.794524 4.339123 1.766052 1.767532 0.000000 4.187449 3.140596 5.077907 3.567067 4.611835 2.968010 2.798240 5.713674 4.388799 2.171405 4.952985 1.096463 5.407958 5.798178 6.889868 6.558883 7.211957 7.971249 5.704320 3.077297 4.319970 5.254197 3.961128 2.434899 2.982654 6.580491 5.562083 6.172014 5.425750 4.151473 3.885392 0.000000 4.098112 3.069831 4.242913 4.667418 5.951421 3.791389 2.876254 6.858276 5.964805 2.163242 4.357882 1.098350 4.508918 5.170507 5.988232 5.421466 6.087056 7.107016 5.247201 4.313247 5.135763 6.628069 4.626978 3.538627 2.623347 7.833429 6.591880 7.133295 7.035759 5.635875 5.585558 1.770897 0.000000 4.596746 2.546784 5.629049 4.466188 5.718198 4.168423 3.503504 6.912096 5.742874 2.157592 5.038494 1.100642 5.600999 5.520482 6.448707 6.510932 6.884074 7.306740 6.560101 3.731360 4.919878 6.128622 5.216435 3.979820 3.785398 7.822314 6.915724 7.183552 6.771210 5.718701 5.117511 1.770550 1.766104 0.000000 2.556654 2.989280 4.597544 4.595746 5.936416 4.659049 3.666865 6.252788 7.143188 3.655278 2.147673 5.088771 3.417173 1.090896 2.182609 3.906718 3.429936 2.733761 5.174463 4.735834 3.766510 6.141328 4.965693 5.623559 4.302694 7.260169 6.418632 5.642349 8.065560 7.319233 7.235535 5.816312 5.440750 5.452990 0.000000 4.610995 6.031084 2.600183 7.431070 8.705187 6.372970 5.105507 8.644387 9.454811 5.735528 3.416987 6.431892 2.151787 3.905213 3.427150 1.089053 2.170162 4.687784 3.499954 7.828652 7.114654 9.448989 6.245117 6.919208 4.489221 9.686021 8.136453 8.295615 10.442786 9.023094 9.696346 7.122181 5.875882 7.148641 4.995535 0.000000 5.267030 6.164088 4.541140 8.138185 9.508331 7.473894 6.110667 9.548273 10.498040 6.357131 3.881733 7.295545 3.398595 3.416631 2.164092 2.151086 1.088075 2.732062 5.423913 8.398703 7.551507 10.015678 7.501011 8.215330 5.888505 10.596843 9.294814 8.993385 11.490604 10.302106 10.658758 8.179380 6.947646 7.754766 4.332752 2.494100 0.000000 5.041388 5.571507 6.189173 7.302706 8.540457 7.319691 6.260251 8.632967 9.835878 6.286050 4.133536 7.612310 4.805509 2.813241 2.152018 4.456773 3.260141 1.099823 6.754863 7.489729 6.381455 8.670474 7.446751 8.301656 6.658157 9.575214 8.778089 7.842664 10.709052 10.002231 9.985561 8.449544 7.772193 7.885737 2.779597 5.368764 3.513675 0.000000 5.086154 4.808385 6.158812 7.261797 8.655335 7.236208 5.994645 9.033299 9.797478 5.631311 4.136782 6.767867 4.800766 2.819426 2.149730 4.443129 3.242455 1.100837 7.047078 7.212047 6.489484 8.792667 7.598196 8.088296 6.359769 10.033825 9.179006 8.398468 10.750066 9.960533 9.761774 7.726876 6.879703 6.853239 2.781104 5.349995 3.486588 1.768775 0.000000 5.784382 6.139112 6.195859 8.329278 9.687863 8.094390 6.815254 9.842290 10.855547 6.753056 4.590674 7.879195 4.833585 3.435881 2.170917 4.040857 2.646835 1.097145 7.002479 8.454053 7.540951 9.936679 8.260527 8.967648 6.971380 10.846746 9.853402 9.146924 11.805508 10.900808 10.942148 8.823182 7.813792 8.115197 3.806720 4.736375 2.397843 1.768192 1.768147 0.000000 3.907632 6.348247 2.091270 6.120149 6.958082 4.948351 4.394453 6.446809 7.653538 5.730736 3.576255 6.522680 2.681494 4.672040 5.024843 3.268154 4.433634 6.426391 1.093287 6.895674 5.931977 7.852758 4.295902 5.489508 3.815773 7.349425 5.713401 6.176102 8.466885 7.085762 8.207855 6.764411 6.215298 7.527565 5.510529 3.250615 5.155314 6.667685 7.153846 6.847408 0.000000 2.552080 5.104580 2.101391 4.347885 5.154732 3.215053 2.942799 4.726539 5.881963 4.429863 2.859003 5.313300 2.635281 4.121442 4.955713 3.815322 4.826577 6.352262 1.095391 5.179856 4.233609 6.061889 2.509610 3.852165 2.640945 5.684554 4.043763 4.529348 6.711552 5.385855 6.447355 5.419581 5.257001 6.342490 4.699413 4.217034 5.781485 6.510300 6.897123 7.028692 1.806205 0.000000 3.947362 6.070556 1.999162 5.552930 6.306926 4.139305 3.808517 5.959965 6.667890 5.172463 4.028654 5.621483 3.244431 5.372659 5.984553 4.185036 5.484631 7.463524 1.094445 6.266740 5.700600 7.330998 3.543095 4.346134 2.998408 6.842180 5.087949 6.002184 7.491720 5.927288 7.167223 5.647691 5.253390 6.696569 6.111810 4.155126 6.301583 7.807786 8.000026 7.991513 1.805977 1.813915 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5730888 0.2038357 0.1924626</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.94998 -9.94781 -9.93875 -9.90434 -9.90054 -9.89752 -9.89723 -9.89571 -9.89274 -9.88953 -9.88254 -9.88063 -9.87539 -9.87355 -0.99069 -0.97350 -0.95572 -0.77887 -0.74444 -0.71463 -0.69899 -0.67838 -0.66169 -0.64470 -0.61496 -0.61341 -0.59417 -0.56098 -0.55123 -0.53093 -0.49449 -0.48213 -0.46106 -0.45134 -0.43770 -0.43045 -0.42163 -0.40767 -0.40207 -0.39784 -0.39433 -0.38763 -0.38315 -0.38214 -0.37202 -0.36977 -0.35992 -0.35448 -0.35088 -0.33757 -0.33076 -0.32805 -0.32489 -0.32196 -0.31309 -0.30861 -0.29985 -0.29811 -0.28334 -0.27640 -0.27497 -0.26692 -0.24941 -0.21947 -0.21484 -0.19822 -0.18883</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.05711 -0.02834 -0.02096 0.04459 0.06896 0.07518 0.08863 0.09056 0.09640 0.10237 0.10899 0.11478 0.12348 0.12740 0.13069 0.13920 0.14402 0.14884 0.14988 0.15588 0.15910 0.16332 0.16569 0.16856 0.17014 0.17320 0.17793 0.18096 0.18474 0.19029 0.19221 0.19952 0.20363 0.20902 0.21390 0.21916 0.22244 0.22628 0.23446 0.24075 0.25143 0.25341 0.25625 0.26259 0.26758 0.27323 0.28033 0.29084 0.29556 0.29815 0.30792 0.31044 0.31447 0.32312 0.33209 0.33256 0.34121 0.34755 0.35672 0.35969 0.36724 0.37618 0.38145 0.39213 0.39489 0.40875 0.41904 0.42165 0.42887 0.43487 0.43819 0.44650 0.44996 0.46089 0.46227 0.47404 0.47561 0.48265 0.49521 0.50270 0.50701 0.53069 0.53998 0.54730 0.54946 0.56810 0.57278 0.59212 0.63155 0.63967 0.65219 0.66460 0.67564 0.72218 0.73796 0.75238 0.76723 0.79635 0.81194 0.82676 0.84831 0.87496 0.88241 0.89177 0.90754 0.91155 0.93537 0.94333 0.94776 0.95926 0.97537 0.97857 0.99248 1.02592 1.02854 1.04303 1.05536 1.06939 1.07344 1.07535 1.08322 1.08455 1.08945 1.10262 1.11856 1.12631 1.14403 1.14550 1.15153 1.15884 1.17753 1.20092 1.20871 1.23430 1.25092 1.26700 1.29250 1.32273 1.34649 1.35906 1.36135 1.38583 1.45200 1.47190 1.73009 1.74024 1.85145 22.31269 22.43185 22.52354 22.54142 22.55171 22.59251 22.60549 22.62367 22.63825 22.64212 22.65852 22.68091 22.68675 22.70538 22.71972 22.80938 41.55858 41.56433 41.60675</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="238">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   O  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  H  1S|2S|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</array>
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                             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">-1.1356 1.7383 -1.2815</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4400</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.2819 -115.4348 -112.6458</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2812 4.8049 -0.1777</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8389 -4.3140 -1.5250 0.2812 4.8049 -0.1777</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.8503 45.7324 75.6129 8.2954 -3.6527 29.5557 -0.7160 -6.3357 7.1147 -12.8158</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5752.1685 -1448.8918 -1227.6247 111.2627 26.2787 152.8400 24.8936 98.8864 55.2081 -1241.0307 -1190.3483 -416.1472 -15.9137 36.6946 41.0727</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="0.025298"
                                 y3="0.277409"
                                 z3="0.180509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.325348"
                                 y3="-2.489427"
                                 z3="-0.117282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.374037"
                                 y3="1.663321"
                                 z3="-1.985657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.850334"
                                 y3="-0.292918"
                                 z3="0.699924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.217592"
                                 y3="0.315402"
                                 z3="1.125609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.263809"
                                 y3="0.28223"
                                 z3="-0.609314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.83087"
                                 y3="-0.219055"
                                 z3="-0.919283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.114069"
                                 y3="1.821942"
                                 z3="1.468935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.330813"
                                 y3="0.060479"
                                 z3="0.079568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.770708"
                                 y3="-1.758283"
                                 z3="-1.036914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.146895"
                                 z3="-0.021246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.267117"
                                 y3="-2.333086"
                                 z3="-2.359354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.090723"
                                 y3="0.856837"
                                 z3="-1.059805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.161631"
                                 y3="-0.648879"
                                 z3="0.875721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.568952"
                                 y3="-0.773281"
                                 z3="0.754075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.485569"
                                 y3="0.720294"
                                 z3="-1.203873">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.217603"
                                 y3="-0.089978"
                                 z3="-0.306266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.352038"
                                 y3="-1.631991"
                                 z3="1.732577">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.83054"
                                 y3="2.907848"
                                 z3="-1.395105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.969304"
                                 y3="-1.390669"
                                 z3="0.597767">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.113667"
                                 y3="-0.132856"
                                 z3="1.509593">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a22"
                                 x3="-4.510458"
                                 y3="-0.214575"
                                 z3="2.056759">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-2.206024"
                                 y3="1.385104"
                                 z3="-0.55039">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-2.9164"
                                 y3="0.039577"
                                 z3="-1.469741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-0.48243"
                                 y3="0.221766"
                                 z3="-1.877402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-5.063317"
                                 y3="2.192312"
                                 z3="1.899167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.901051"
                                 y3="2.430954"
                                 z3="0.569941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.309417"
                                 y3="2.009278"
                                 z3="2.204147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.313437"
                                 y3="0.395773"
                                 z3="0.460751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.137044"
                                 y3="0.612219"
                                 z3="-0.859978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.411639"
                                 y3="-1.015356"
                                 z3="-0.166497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-2.178132"
                                 y3="-1.82137"
                                 z3="-2.718039">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-0.486556"
                                 y3="-2.186868"
                                 z3="-3.131872">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-1.457482"
                                 y3="-3.412614"
                                 z3="-2.254513">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="1.606912"
                                 y3="-1.193577"
                                 z3="1.646168">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="3.979857"
                                 y3="1.259253"
                                 z3="-2.018963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.302587"
                                 y3="-0.187133"
                                 z3="-0.428608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.347506"
                                 y3="-1.189121"
                                 z3="2.746897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.914427"
                                 y3="-2.643464"
                                 z3="1.818622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a40"
                                 x3="5.40471"
                                 y3="-1.742346"
                                 z3="1.420028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a41"
                                 x3="1.656822"
                                 y3="3.559484"
                                 z3="-1.052291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.158169"
                                 y3="2.680147"
                                 z3="-0.547392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a43"
                                 x3="0.274886"
                                 y3="3.403926"
                                 z3="-2.206074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
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                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-11(2)6-8-14(13(4)17)19-16-10-12(3)7-9-15(16)18-5/h7,9-11,14H,6,8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,12,19,4,17,6,16,14,5,15,10,7,13,11,2,3,1/E:(1,2)/CRV:7.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:43OO1OCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s2s7;s1;s10;s3s11;s11;s14;s13;s15s16;s15;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.804820 0.000000 2.903812 4.860458 0.000000 2.977302 3.445001 5.374433 0.000000 4.347041 4.955946 6.539356 1.555845 0.000000 2.421540 3.417867 4.127428 1.545610 2.613106 0.000000 1.479542 2.460356 3.089030 2.589503 3.992131 1.549414 0.000000 4.602171 5.954696 6.486808 2.580899 1.548630 3.180140 4.544079 0.000000 5.361452 5.620983 7.196476 2.581183 1.548693 3.151229 4.617935 2.552168 0.000000 2.501957 1.256439 4.148183 3.080381 4.567021 2.564350 1.544889 5.502305 5.034777 0.000000 1.419637 3.165630 2.482136 4.357443 5.759889 3.737299 2.454967 5.975084 6.756569 3.078962 0.000000 3.864703 2.436854 4.804853 4.003504 5.278708 3.300897 2.594849 6.326547 5.309531 1.525014 4.342993 0.000000 2.477922 4.233584 1.421709 5.369603 6.698061 4.415322 3.116568 6.769446 7.550600 3.876489 1.423566 4.810357 0.000000 2.430072 3.249421 3.762187 5.027664 6.456528 4.759917 3.515943 6.770618 7.567943 3.672542 1.407565 5.005854 2.453256 0.000000 3.740376 4.343961 4.273267 6.437462 7.871056 6.082272 4.739803 8.140947 8.964147 4.796928 2.459010 5.959362 2.851772 1.418036 0.000000 3.753150 5.099615 2.441117 6.692885 8.057860 5.796615 4.426625 8.130930 8.933709 4.928196 2.444504 5.765959 1.408898 2.819957 2.463996 0.000000 4.236430 5.141155 3.739020 7.142082 8.565460 6.499160 5.087193 8.730609 9.557392 5.310399 2.817630 6.271272 2.447017 2.436490 1.418441 1.413546 0.000000 4.977490 5.102462 5.792481 7.398220 8.809047 7.274485 5.990934 9.147357 9.967673 5.824823 3.848519 6.986440 4.370950 2.549235 1.519235 3.860926 2.559836 0.000000 3.170202 5.665641 1.480874 5.308755 6.209542 4.133562 3.572703 5.816449 6.945822 4.946218 3.140554 5.726895 2.430459 4.424789 5.066417 3.445452 4.652388 6.541673 0.000000 3.453148 2.951113 5.904705 1.108894 2.178879 2.180219 2.871763 3.519984 2.819766 2.764263 4.695994 3.539796 5.779507 5.191725 6.569201 7.026198 7.359396 7.412698 6.073516 0.000000 2.551461 3.376127 5.254246 1.106283 2.185149 2.164395 2.748170 2.797230 3.525958 3.306093 3.865231 4.530608 5.025753 4.352729 5.768285 6.280303 6.586665 6.640970 5.133372 1.773594 0.000000 4.933097 5.236082 7.382066 2.145495 1.110714 3.521674 4.732464 2.156401 2.158222 5.093091 6.298564 5.874471 7.378109 6.789716 8.202805 8.685744 9.043144 8.980980 7.084571 2.426316 2.459812 0.000000 2.596150 4.328569 3.867070 2.189561 2.828364 1.105957 2.144867 2.812319 3.451925 3.489659 3.872144 4.240146 4.358968 5.024667 6.301634 5.767429 6.595334 7.571194 3.500430 3.099318 2.560520 3.829702 0.000000 3.381342 3.865043 4.616337 2.195988 2.916337 1.106838 2.172401 3.639651 2.868830 2.832602 4.577405 3.023421 5.089916 5.635740 6.904049 6.443544 7.229416 8.116599 4.719333 2.514555 3.090396 3.878378 1.777719 0.000000 2.120350 3.236243 2.352928 3.537581 4.793566 2.187468 1.110732 5.191083 5.230923 2.170281 2.662164 2.715747 2.773608 3.915197 4.932392 4.055513 4.965477 6.311930 3.028454 3.861470 3.776034 5.647391 2.466798 2.474589 0.000000 5.702161 6.959389 7.537321 3.537209 2.199189 4.216412 5.627784 1.106049 2.815529 6.531023 7.068440 7.281852 7.856163 7.830688 9.199024 9.212987 9.808580 10.163757 6.789828 4.349285 3.776057 2.474589 3.849161 4.537958 6.255401 0.000000 4.495067 6.121117 5.911590 2.922393 2.210096 2.947578 4.320456 1.106554 2.811376 5.470899 5.824723 6.181784 6.405878 6.806980 8.130311 7.786843 8.546073 9.272148 5.145560 3.933665 3.263557 3.095291 2.285183 3.293710 4.749417 1.781756 0.000000 4.267880 5.876398 6.293559 2.788109 2.203915 3.462882 4.567765 1.105936 3.521036 5.580684 5.552509 6.622134 6.414283 6.225984 7.560245 7.710247 8.207623 8.495830 5.558893 3.775681 2.549698 2.531747 3.032251 4.187080 5.276940 1.789603 1.788426 0.000000 6.346030 6.672009 8.166324 3.539008 2.200242 4.190156 5.686918 2.808490 1.106016 6.132275 7.756879 6.392574 8.553045 8.549284 9.955618 9.944687 10.570102 10.930770 7.796866 3.793859 4.360915 2.484049 4.344194 3.923459 6.284733 2.619044 3.158083 3.829747 0.000000 5.276787 5.772713 6.690750 2.912320 2.208178 2.902964 4.386076 2.816691 1.106666 4.971466 6.631230 5.089134 7.234665 7.607474 8.962094 8.630144 9.397291 10.089623 6.416255 3.291758 3.912903 3.095731 3.046978 2.372970 4.780484 3.180411 2.623003 3.831561 1.781874 0.000000 5.599280 5.295815 7.518647 2.798729 2.205947 3.433460 4.710013 3.522583 1.106572 4.779938 6.935708 4.870534 7.783864 7.653426 9.030895 9.124085 9.674614 9.965747 7.474343 2.586495 3.803249 2.529080 4.023127 3.006251 5.362347 3.831113 3.834223 4.380376 1.788285 1.790340 0.000000 4.202566 3.262368 5.029648 3.804010 4.847558 2.979798 2.760081 5.878123 4.615989 2.193400 4.911757 1.104743 5.305248 5.755292 6.795811 6.389856 7.051226 7.904870 5.759145 3.435990 4.552813 5.551597 3.870524 2.359324 2.785046 6.764061 5.644601 6.338895 5.667554 4.257922 4.197093 0.000000 4.160111 3.034021 4.427140 4.884379 6.189357 3.952010 2.981005 7.099074 6.231432 2.157146 4.332942 1.107899 4.494438 5.043720 5.791887 5.286449 5.874530 6.883513 5.541410 4.550625 5.330071 6.855919 4.730709 3.691054 2.715738 8.089210 6.832750 7.351822 7.316387 5.884167 5.867055 1.779404 0.000000 4.663072 2.588775 5.818496 4.516773 5.739472 4.124163 3.517713 6.951411 5.702018 2.165876 5.095402 1.101186 5.678495 5.525810 6.425163 6.528286 6.858729 7.267601 6.776567 3.809118 5.035464 6.175370 5.146110 3.829091 3.781754 7.853044 6.935118 7.259906 6.742164 5.628782 5.073659 1.807278 1.793017 0.000000 2.610260 2.919352 4.626689 4.644740 6.039275 4.716745 3.670697 6.469497 7.222113 3.629173 2.147191 5.059914 3.429367 1.094531 2.195923 3.913437 3.441749 2.781258 5.164666 4.698909 3.871239 6.208804 5.100288 5.629379 4.334062 7.484665 6.680804 5.894057 8.164751 7.417722 7.251039 5.810937 5.310264 5.434147 0.000000 4.630360 6.016958 2.637173 7.513528 8.830479 6.474956 5.151484 8.831404 9.619224 5.712952 3.429040 6.368006 2.156560 3.914858 3.462626 1.095067 2.193234 4.750986 3.609053 7.884175 7.177724 9.532530 6.359062 7.024786 4.583495 9.899563 8.377590 8.457584 10.622922 9.213022 9.838988 6.920966 5.750057 7.172620 5.008037 0.000000 5.332598 6.088607 4.613251 8.231337 9.659293 7.583094 6.153136 9.813789 10.648415 6.302655 3.913752 7.175925 3.435746 3.432214 2.178945 2.173940 1.096174 2.768010 5.523787 8.421765 7.665533 10.122927 7.672418 8.287768 5.977678 10.887252 9.620729 9.269425 11.664594 10.479071 10.749386 7.992083 6.694830 7.709487 4.356104 2.524059 0.000000 5.236271 5.632928 6.274950 7.536722 8.846076 7.559002 6.418527 9.071821 10.116620 6.390405 4.241675 7.675053 4.875447 2.927663 2.179543 4.471843 3.247583 1.106797 6.805173 7.628571 6.662835 8.938095 7.774798 8.488466 6.833961 10.035752 9.267295 8.315816 11.017896 10.305874 10.186214 8.535175 7.676169 7.978465 2.953384 5.370579 3.464100 0.000000 5.132275 4.663384 6.282875 7.248348 8.681295 7.254321 5.990971 9.193416 9.788263 5.557709 4.167877 6.663349 4.885012 2.817752 2.179495 4.542495 3.335769 1.105434 7.117265 7.102517 6.537322 8.771255 7.700747 8.041906 6.418917 10.197603 9.401628 8.601196 10.755928 9.985164 9.673001 7.640446 6.639618 6.785237 2.730667 5.473805 3.607020 1.778865 0.000000 5.878256 5.979551 6.280413 8.412203 9.844273 8.186778 6.831930 10.164335 10.968066 6.646248 4.635620 7.690643 4.887518 3.465473 2.180043 4.078303 2.668265 1.103623 7.104387 8.421634 7.689245 10.052367 8.460896 8.987040 7.027746 11.193333 10.234074 9.519745 11.950177 11.039519 10.956231 8.638828 7.458178 7.961265 3.843899 4.781889 2.417969 1.784466 1.786570 0.000000 3.867000 6.433706 2.132270 6.182696 7.055215 5.129130 4.525888 6.532903 7.896277 5.845664 3.572509 6.706729 2.737267 4.656435 5.068733 3.380576 4.520257 6.478511 1.106749 6.973360 5.866278 7.870519 4.461100 5.786050 4.049391 7.465958 5.898743 6.137676 8.707663 7.408102 8.466223 6.814336 6.476055 7.730096 5.465873 3.409107 5.264762 6.650027 7.198298 6.947549 0.000000 2.514089 5.209921 2.140298 4.409763 5.247688 3.408785 3.085753 4.801469 6.114300 4.560933 2.880567 5.517894 2.705881 4.137816 5.025278 3.917088 4.920440 6.432833 1.105689 5.259659 4.159978 6.079235 2.695654 4.156478 2.867565 5.786843 4.217558 4.477185 6.936598 5.693269 6.695116 5.516671 5.548247 6.530416 4.681485 4.334716 5.890708 6.585903 6.931691 7.138304 1.809453 0.000000 3.941216 6.281318 2.070368 5.646104 6.389167 4.328927 4.000565 5.938964 6.915682 5.395240 4.086958 5.942607 3.331496 5.429779 6.087891 4.302880 5.600147 7.582652 1.101143 6.432297 5.658640 7.359675 3.601645 4.695247 3.287506 6.842326 5.107973 5.851695 7.717962 6.236553 7.485085 5.795095 5.717856 7.033397 6.144192 4.285026 6.429064 7.887600 8.124984 8.120827 1.806976 1.813479 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5619149 0.1988173 0.1846480</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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 11740 LenP2D= 36831.</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= 238 RedAO= T EigKep= 5.20D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-848.169831486231</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.239600490121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069769003891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.517645220469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.278044730348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.487824138432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029821082037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.606822462874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118998324441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.613259354200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006436891326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.613906049424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000646695224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.614008625682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102576258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.614013208170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004582488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.614160737730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147529559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.614160994199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.614161046100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.614161128663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.614161147111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.614161147802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.614161147868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.614161147887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-848.614161148</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.452802036765e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.983054511278e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.786870137370e+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=411476725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191424 IEndB=      191424 NGot=   939524096 MDV=   534873212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873212 LenY=   534816127</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=  28441 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">-4.46762687e-01 6.83897614e-01 -5.04183197e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 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">-0.005389332 0.007531587 0.004504099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027972667 -0.044340740 0.056405463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002738614 -0.002384115 -0.010730288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004339507 -0.004694457 0.008339157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002451716 -0.006222760 0.007091198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008179721 0.004918688 -0.007262815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000752898 0.006253149 -0.002594869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000555561 0.000779642 0.003584365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002753255 -0.001079838 0.001297921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023590044 0.041841550 -0.052435902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006097771 -0.002186163 0.008175815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005381055 -0.013023308 -0.010395973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006466112 -0.006618562 -0.001722684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003419771 0.001398244 0.000266273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003416870 -0.002684276 0.003198276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001602797 0.000612464 -0.002937819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006490227 0.000289122 0.000445386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005962083 -0.007909660 0.008192032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005263739 0.000964356 -0.009047447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001563170 -0.000907988 -0.001324011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002004338 0.000998063 -0.002568576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002104088 0.003524233 -0.005129168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002608280 -0.003668784 -0.002202800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057047 -0.000980854 -0.000393415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004645649 -0.004740603 0.002452745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006308747 0.002441531 0.002422324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000944926 0.004290368 -0.005821237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004816452 0.000047095 0.004702186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005918726 0.002377722 0.002525797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927842 0.004776571 -0.005602301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000802178 -0.007476734 -0.002415670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004656907 0.004999215 -0.001072560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003089743 0.004665886 -0.003086386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000782318 -0.001679648 0.002655491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001748533 -0.000463505 0.000923102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000155992 0.001979496 -0.003721520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005320678 -0.000695095 0.000663703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000830778 0.000570919 0.004321137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000966151 -0.003790702 0.000806489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003991658 0.001217693 -0.001891881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003567907 0.007582808 0.003251171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004693474 0.002812714 0.005426554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004937178 0.008674673 0.000706637</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056405463</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010198998</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626604225018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626682005958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077780940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626905940969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223935011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626900773423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005167545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626906774547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006001123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626906867459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626906901659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626906903955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626906904026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626906904063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-848.626906904</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.443059250917e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.940165351937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.766106610976e+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=411476725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191424 IEndB=      191424 NGot=   939524096 MDV=   534873212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873212 LenY=   534816127</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.778042 -18.777665 -18.758199 -9.990958 -9.960030 -9.953882 -9.952743 -9.939954 -9.911320 -9.904294 -9.903145 -9.902434 -9.899450 -9.899411 -9.895179 -9.886665 -9.884425 -9.879760 -9.877928 -0.966630 -0.951598 -0.937488 -0.773305 -0.739014 -0.710642 -0.694092 -0.675460 -0.660174 -0.638628 -0.614158 -0.609714 -0.594801 -0.559748 -0.547812 -0.527226 -0.492919 -0.479492 -0.457178 -0.445175 -0.433444 -0.424536 -0.416543 -0.401129 -0.399244 -0.393906 -0.390522 -0.383384 -0.380869 -0.379785 -0.370830 -0.367376 -0.358530 -0.353011 -0.348930 -0.338256 -0.329894 -0.326783 -0.323329 -0.314864 -0.312091 -0.308050 -0.299828 -0.296129 -0.280862 -0.275403 -0.274588 -0.266617 -0.244864 -0.220266 -0.214647 -0.198018 -0.191639 -0.067983 -0.031763 -0.027318 0.036664 0.063026 0.070733 0.086114 0.087910 0.093748 0.101568 0.106560 0.111089 0.121432 0.124308 0.126917 0.134428 0.142042 0.147178 0.148009 0.151608 0.155989 0.158836 0.159424 0.163623 0.167950 0.169724 0.172153 0.176602 0.181182 0.185578 0.186516 0.190945 0.196829 0.203814 0.211564 0.213827 0.214799 0.223716 0.228623 0.232045 0.238975 0.248663 0.251356 0.255857 0.263801 0.268651 0.278793 0.288917 0.290756 0.295441 0.302012 0.305413 0.310295 0.317799 0.321854 0.327396 0.337300 0.345715 0.349764 0.353030 0.360307 0.367990 0.370029 0.381917 0.388387 0.402080 0.410044 0.414176 0.421790 0.423964 0.427743 0.438512 0.440946 0.449066 0.455526 0.461572 0.471832 0.475928 0.484067 0.498292 0.503506 0.510753 0.521144 0.532859 0.542979 0.559200 0.562478 0.587081 0.611269 0.628865 0.640266 0.651480 0.677123 0.715255 0.740848 0.746224 0.760044 0.786344 0.808482 0.820977 0.839340 0.867936 0.870093 0.886930 0.902222 0.909879 0.928954 0.937442 0.940919 0.952753 0.971287 0.977189 0.986252 1.021660 1.024067 1.040436 1.045825 1.055857 1.064070 1.069758 1.071492 1.079049 1.087034 1.094396 1.109941 1.121386 1.132649 1.139841 1.147554 1.155414 1.169412 1.194585 1.202349 1.225689 1.228324 1.239512 1.276612 1.296552 1.334893 1.342788 1.349701 1.375561 1.445321 1.460696 1.717462 1.732400 1.828162 22.307366 22.422637 22.516567 22.531487 22.546606 22.586900 22.599401 22.608968 22.631155 22.632380 22.649448 22.663723 22.677897 22.694817 22.704335 22.791200 41.550849 41.557467 41.594625</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.443059250917D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6081.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T10:53:20.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O 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="43">-0.291060 -0.155981 -0.299159 -0.388259 -0.033251 -0.483851 -0.115239 -0.726748 -0.734806 0.188006 0.251616 -0.810233 0.153973 -0.493137 0.512314 -0.333347 -0.447763 -0.824606 -0.533766 0.207432 0.239805 0.200418 0.229240 0.218349 0.279678 0.215893 0.206316 0.225420 0.217829 0.214649 0.217173 0.246497 0.251112 0.253956 0.268674 0.249823 0.236856 0.229901 0.235687 0.222796 0.227066 0.242718 0.228011</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                     </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">-4.11105129e-01 5.98475342e-01 -4.92950081e-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">-1.0449 1.5212 -1.2530</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2306</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.4088 -115.1306 -112.9337</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3367 4.8005 0.8930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4155 -4.3062 -2.1093 -0.3367 4.8005 0.8930</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.2625 45.7826 76.6718 6.8233 -7.6170 29.4406 -1.0967 -9.6169 8.0566 -11.5373</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5950.1529 -1531.7470 -1187.3323 117.5437 44.3988 192.2136 25.4073 130.6210 63.7118 -1295.8328 -1212.0066 -430.3107 -17.1839 53.7884 47.2921</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">-848.6269069</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.17E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.176E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.769779,-3.2015588,-1.5682202,-0.250306,3.5690532,0.6639206</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C16H24O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4111051 0.5984753 -0.4929501</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="0.0252977"
                        y3="0.27740918"
                        z3="0.18050912">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011719 0.000001702 -0.000010089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005502 0.000013563 -0.000003175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000975 -0.000018273 0.000014195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007335 0.000000415 0.000000123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001021 -0.000001902 0.000003821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014417 0.000009407 0.000019219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000932 0.000009391 -0.000010913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000885 -0.000004857 0.000013267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000007 -0.000000386 0.000006384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013422 -0.000050312 0.000004739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000034919 -0.000012075 0.000020281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000024303 -0.000017782 -0.000043728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009428 0.000022563 -0.000025051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016703 -0.000002206 -0.000020944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000022699 -0.000006748 -0.000016612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008322 0.000004984 0.000006455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002885 0.000003670 0.000008801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008798 -0.000015557 -0.000013568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005784 0.000018492 0.000006587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003793 -0.000001476 -0.000003972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002395 -0.000002307 -0.000001841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003546 -0.000002556 -0.000000135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004704 -0.000003687 0.000006923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000715 0.000017890 0.000014312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001791 0.000000152 -0.000005505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001262 -0.000003832 0.000011671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002301 -0.000001075 0.000012518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004435 -0.000005992 0.000011511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001648 0.000001745 0.000005875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002704 0.000007280 0.000000974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000062 0.000001869 0.000000984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000011206 0.000023064 -0.000003275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009158 0.000028677 -0.000003391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003771 0.000014990 0.000003651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000466 -0.000012104 -0.000006599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001258 0.000003865 -0.000002903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001804 -0.000002493 -0.000008194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004139 -0.000008035 -0.000003926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000230 -0.000005462 -0.000007673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000119 -0.000007915 -0.000013701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001943 -0.000000031 0.000015849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000004504 0.000000914 0.000011105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000006654 0.000002433 0.000005950</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.32534826"
                        y3="-2.48942722"
                        z3="-0.11728221"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.37403706"
                        y3="1.66332053"
                        z3="-1.98565684"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.85033438"
                        y3="-0.29291836"
                        z3="0.69992383"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.21759165"
                        y3="0.31540186"
                        z3="1.12560949"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.26380944"
                        y3="0.28223021"
                        z3="-0.60931354"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.83087029"
                        y3="-0.21905467"
                        z3="-0.91928346"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.11406898"
                        y3="1.82194249"
                        z3="1.46893539"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.33081287"
                        y3="0.06047905"
                        z3="0.07956803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77070817"
                        y3="-1.75828333"
                        z3="-1.03691399"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4244508"
                        y3="0.14689473"
                        z3="-0.02124635"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26711683"
                        y3="-2.33308631"
                        z3="-2.35935397"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09072343"
                        y3="0.85683694"
                        z3="-1.05980456"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.16163073"
                        y3="-0.64887865"
                        z3="0.87572115"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.56895185"
                        y3="-0.77328085"
                        z3="0.75407533"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.48556861"
                        y3="0.72029397"
                        z3="-1.20387251"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.21760251"
                        y3="-0.08997765"
                        z3="-0.30626612"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.35203832"
                        y3="-1.63199142"
                        z3="1.73257698"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.83053996"
                        y3="2.90784751"
                        z3="-1.39510512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.9693045"
                        y3="-1.3906685"
                        z3="0.59776692"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.11366724"
                        y3="-0.13285613"
                        z3="1.50959319"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.51045807"
                        y3="-0.214575"
                        z3="2.05675903"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.20602378"
                        y3="1.38510378"
                        z3="-0.55038979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.91640012"
                        y3="0.03957689"
                        z3="-1.46974083"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.48243041"
                        y3="0.22176632"
                        z3="-1.8774024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.063317"
                        y3="2.19231196"
                        z3="1.89916673"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.90105071"
                        y3="2.43095366"
                        z3="0.56994144"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.30941728"
                        y3="2.00927781"
                        z3="2.20414712"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.31343669"
                        y3="0.39577255"
                        z3="0.46075081"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.13704353"
                        y3="0.61221861"
                        z3="-0.85997818"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.41163889"
                        y3="-1.01535595"
                        z3="-0.16649692"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.17813201"
                        y3="-1.82136968"
                        z3="-2.71803918"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.48655562"
                        y3="-2.186868"
                        z3="-3.13187241"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.4574817"
                        y3="-3.4126144"
                        z3="-2.25451349"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.60691174"
                        y3="-1.19357695"
                        z3="1.6461682"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.97985721"
                        y3="1.25925261"
                        z3="-2.01896346"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.302587"
                        y3="-0.18713252"
                        z3="-0.42860782"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.34750559"
                        y3="-1.18912119"
                        z3="2.74689672"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.91442746"
                        y3="-2.64346375"
                        z3="1.81862237"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.4047104"
                        y3="-1.74234575"
                        z3="1.42002834"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.65682207"
                        y3="3.55948437"
                        z3="-1.05229138"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.15816879"
                        y3="2.68014702"
                        z3="-0.54739213"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.27488617"
                        y3="3.40392627"
                        z3="-2.20607447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24O3/c1-11(2)6-8-14(13(4)17)19-16-10-12(3)7-9-15(16)18-5/h7,9-11,14H,6,8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,12,19,4,17,6,16,14,5,15,10,7,13,11,2,3,1/E:(1,2)/CRV:7.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:43OO1OCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s2s7;s1;s10;s3s11;s11;s14;s13;s15s16;s15;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s14;s16;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24O3)]</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="0.0253"
                        y3="0.27741"
                        z3="0.18051"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.32535"
                        y3="-2.48943"
                        z3="-0.11728"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.37404"
                        y3="1.66332"
                        z3="-1.98566"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.85033"
                        y3="-0.29292"
                        z3="0.69992"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.21759"
                        y3="0.3154"
                        z3="1.12561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.26381"
                        y3="0.28223"
                        z3="-0.60931"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.83087"
                        y3="-0.21906"
                        z3="-0.91928"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.11407"
                        y3="1.82194"
                        z3="1.46894"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.33081"
                        y3="0.06048"
                        z3="0.07957"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77071"
                        y3="-1.75828"
                        z3="-1.03691"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.42445"
                        y3="0.1469"
                        z3="-0.02125"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26712"
                        y3="-2.33309"
                        z3="-2.35935"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09072"
                        y3="0.85684"
                        z3="-1.05981"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.16163"
                        y3="-0.64888"
                        z3="0.87572"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.56895"
                        y3="-0.77328"
                        z3="0.75408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.48557"
                        y3="0.72029"
                        z3="-1.20387"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2176"
                        y3="-0.08998"
                        z3="-0.30627"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.35204"
                        y3="-1.63199"
                        z3="1.73258"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.83054"
                        y3="2.90785"
                        z3="-1.39511"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.9693"
                        y3="-1.39067"
                        z3="0.59777"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.11367"
                        y3="-0.13286"
                        z3="1.50959"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.51046"
                        y3="-0.21458"
                        z3="2.05676"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.20602"
                        y3="1.3851"
                        z3="-0.55039"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9164"
                        y3="0.03958"
                        z3="-1.46974"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.48243"
                        y3="0.22177"
                        z3="-1.8774"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.06332"
                        y3="2.19231"
                        z3="1.89917"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.90105"
                        y3="2.43095"
                        z3="0.56994"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.30942"
                        y3="2.00928"
                        z3="2.20415"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.31344"
                        y3="0.39577"
                        z3="0.46075"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.13704"
                        y3="0.61222"
                        z3="-0.85998"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.41164"
                        y3="-1.01536"
                        z3="-0.1665"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.17813"
                        y3="-1.82137"
                        z3="-2.71804"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.48656"
                        y3="-2.18687"
                        z3="-3.13187"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.45748"
                        y3="-3.41261"
                        z3="-2.25451"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.60691"
                        y3="-1.19358"
                        z3="1.64617"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.97986"
                        y3="1.25925"
                        z3="-2.01896"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.30259"
                        y3="-0.18713"
                        z3="-0.42861"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.34751"
                        y3="-1.18912"
                        z3="2.7469"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.91443"
                        y3="-2.64346"
                        z3="1.81862"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.40471"
                        y3="-1.74235"
                        z3="1.42003"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.65682"
                        y3="3.55948"
                        z3="-1.05229"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.15817"
                        y3="2.68015"
                        z3="-0.54739"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.27489"
                        y3="3.40393"
                        z3="-2.20607"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
               </bondArray>
               <formula concise="C16H24O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H24O3/c1-11(2)6-8-14(13(4)17)19-16-10-12(3)7-9-15(16)18-5/h7,9-11,14H,6,8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,12,19,4,17,6,16,14,5,15,10,7,13,11,2,3,1/E:(1,2)/CRV:7.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:43OO1OCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s2s7;s1;s10;s3s11;s11;s14;s13;s15s16;s15;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s14;s16;s17;s18;s18;s18;s19;s19;s19;/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-4354.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=000271827-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 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="43">15.9949146 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 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="43">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="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000334 0.000070 0.066823 0.026449</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.264728e-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">1481.1259100334</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.025298"
                                 y3="0.277409"
                                 z3="0.180509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.325348"
                                 y3="-2.489427"
                                 z3="-0.117282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.374037"
                                 y3="1.663321"
                                 z3="-1.985657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.850334"
                                 y3="-0.292918"
                                 z3="0.699924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.217592"
                                 y3="0.315402"
                                 z3="1.125609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.263809"
                                 y3="0.28223"
                                 z3="-0.609314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.83087"
                                 y3="-0.219055"
                                 z3="-0.919283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.114069"
                                 y3="1.821942"
                                 z3="1.468935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.330813"
                                 y3="0.060479"
                                 z3="0.079568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.770708"
                                 y3="-1.758283"
                                 z3="-1.036914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.424451"
                                 y3="0.146895"
                                 z3="-0.021246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.267117"
                                 y3="-2.333086"
                                 z3="-2.359354">
                              <property dictRef="g:atomicType">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-11(2)6-8-14(13(4)17)19-16-10-12(3)7-9-15(16)18-5/h7,9-11,14H,6,8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,12,19,4,17,6,16,14,5,15,10,7,13,11,2,3,1/E:(1,2)/CRV:7.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:43OO1OCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s2s7;s1;s10;s3s11;s11;s14;s13;s15s16;s15;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.883513 5.541411 4.550624 5.330071 6.855919 4.730709 3.691054 2.715737 8.089210 6.832750 7.351822 7.316387 5.884168 5.867055 1.779403 0.000000 4.663072 2.588775 5.818496 4.516773 5.739472 4.124162 3.517712 6.951410 5.702017 2.165876 5.095402 1.101186 5.678494 5.525810 6.425163 6.528287 6.858729 7.267601 6.776567 3.809117 5.035463 6.175369 5.146110 3.829090 3.781753 7.853044 6.935118 7.259905 6.742164 5.628782 5.073659 1.807277 1.793017 0.000000 2.610260 2.919351 4.626689 4.644740 6.039275 4.716745 3.670697 6.469497 7.222113 3.629173 2.147190 5.059914 3.429367 1.094531 2.195923 3.913437 3.441749 2.781257 5.164667 4.698909 3.871239 6.208804 5.100289 5.629379 4.334062 7.484665 6.680804 5.894057 8.164752 7.417723 7.251040 5.810937 5.310264 5.434146 0.000000 4.630360 6.016958 2.637172 7.513527 8.830479 6.474956 5.151484 8.831404 9.619224 5.712951 3.429040 6.368006 2.156560 3.914857 3.462626 1.095066 2.193235 4.750985 3.609053 7.884174 7.177723 9.532530 6.359062 7.024786 4.583495 9.899563 8.377590 8.457583 10.622922 9.213022 9.838987 6.920966 5.750058 7.172620 5.008036 0.000000 5.332598 6.088607 4.613251 8.231336 9.659293 7.583093 6.153135 9.813789 10.648415 6.302655 3.913752 7.175925 3.435746 3.432213 2.178944 2.173940 1.096174 2.768010 5.523787 8.421765 7.665533 10.122927 7.672418 8.287768 5.977677 10.887252 9.620729 9.269425 11.664594 10.479071 10.749386 7.992082 6.694830 7.709487 4.356104 2.524059 0.000000 5.236272 5.632928 6.274951 7.536722 8.846076 7.559002 6.418526 9.071821 10.116620 6.390406 4.241675 7.675054 4.875448 2.927663 2.179543 4.471844 3.247583 1.106797 6.805173 7.628571 6.662835 8.938096 7.774798 8.488467 6.833961 10.035752 9.267296 8.315816 11.017897 10.305875 10.186215 8.535175 7.676170 7.978465 2.953384 5.370579 3.464100 0.000000 5.132274 4.663383 6.282875 7.248348 8.681295 7.254320 5.990970 9.193415 9.788262 5.557708 4.167877 6.663349 4.885012 2.817752 2.179495 4.542495 3.335769 1.105434 7.117265 7.102516 6.537321 8.771254 7.700747 8.041905 6.418916 10.197603 9.401629 8.601195 10.755928 9.985164 9.673001 7.640445 6.639618 6.785236 2.730666 5.473805 3.607020 1.778866 0.000000 5.878256 5.979550 6.280413 8.412202 9.844273 8.186777 6.831929 10.164334 10.968066 6.646247 4.635619 7.690642 4.887518 3.465473 2.180043 4.078303 2.668264 1.103623 7.104387 8.421633 7.689244 10.052366 8.460896 8.987040 7.027745 11.193333 10.234074 9.519744 11.950177 11.039519 10.956230 8.638827 7.458177 7.961264 3.843899 4.781889 2.417968 1.784466 1.786571 0.000000 3.866999 6.433705 2.132270 6.182695 7.055215 5.129130 4.525888 6.532903 7.896277 5.845664 3.572508 6.706729 2.737266 4.656434 5.068733 3.380576 4.520257 6.478510 1.106749 6.973360 5.866277 7.870518 4.461100 5.786050 4.049391 7.465958 5.898743 6.137675 8.707663 7.408102 8.466223 6.814336 6.476055 7.730096 5.465872 3.409107 5.264762 6.650027 7.198297 6.947548 0.000000 2.514089 5.209921 2.140298 4.409762 5.247689 3.408785 3.085753 4.801469 6.114300 4.560932 2.880567 5.517894 2.705881 4.137816 5.025278 3.917088 4.920441 6.432832 1.105689 5.259660 4.159977 6.079235 2.695655 4.156478 2.867565 5.786843 4.217558 4.477185 6.936599 5.693269 6.695116 5.516672 5.548247 6.530416 4.681485 4.334716 5.890708 6.585903 6.931690 7.138304 1.809452 0.000000 3.941216 6.281317 2.070368 5.646103 6.389167 4.328926 4.000565 5.938964 6.915682 5.395239 4.086958 5.942607 3.331495 5.429779 6.087891 4.302880 5.600148 7.582651 1.101143 6.432296 5.658639 7.359675 3.601645 4.695246 3.287506 6.842326 5.107973 5.851694 7.717962 6.236553 7.485085 5.795095 5.717856 7.033396 6.144192 4.285025 6.429064 7.887600 8.124984 8.120827 1.806976 1.813479 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24O3</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="-0.059818"
                                 y3="0.202131"
                                 z3="-0.467363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.099729"
                                 y3="-2.401375"
                                 z3="0.563809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.407122"
                                 y3="2.178449"
                                 z3="1.179168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.792665"
                                 y3="-0.630503"
                                 z3="-0.652801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.212881"
                                 y3="-0.226719"
                                 z3="-1.143312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.189493"
                                 y3="0.299591"
                                 z3="0.424241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.715542"
                                 y3="-0.028402"
                                 z3="0.771473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.220802"
                                 y3="1.138508"
                                 z3="-1.874301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.262298"
                                 y3="-0.251915"
                                 z3="-0.004657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.55185"
                                 y3="-1.476524"
                                 z3="1.284141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.471729"
                                 y3="0.200846"
                                 z3="-0.319469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.954088"
                                 y3="-1.705323"
                                 z3="2.737249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.134338"
                                 y3="1.19317"
                                 z3="0.456922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.219911"
                                 y3="-0.765436"
                                 z3="-1.01787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.636192"
                                 y3="-0.781619"
                                 z3="-0.949225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.539906"
                                 y3="1.170595"
                                 z3="0.551065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.283861"
                                 y3="0.189921"
                                 z3="-0.143862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.43074"
                                 y3="-1.827754"
                                 z3="-1.712354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.760461"
                                 y3="3.193094"
                                 z3="0.315851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.836551"
                                 y3="-1.666661"
                                 z3="-0.260249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.102625"
                                 y3="-0.653224"
                                 z3="-1.517203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.510197"
                                 y3="-0.99836"
                                 z3="-1.884839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.205115"
                                 y3="1.349018"
                                 z3="0.075527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.788264"
                                 y3="0.260475"
                                 z3="1.354313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.355958"
                                 y3="0.667336"
                                 z3="1.559111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.20917"
                                 y3="1.333154"
                                 z3="-2.331014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.009527"
                                 y3="1.973698"
                                 z3="-1.179835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.461584"
                                 y3="1.165206"
                                 z3="-2.678024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.279623"
                                 y3="-0.079762"
                                 z3="-0.403012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.064829"
                                 y3="0.537875"
                                 z3="0.744975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.263483"
                                 y3="-1.226951"
                                 z3="0.518607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.880096"
                                 y3="-1.163856"
                                 z3="3.001408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.152597"
                                 y3="-1.320473"
                                 z3="3.398265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.079066"
                                 y3="-2.782331"
                                 z3="2.929719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.669245"
                                 y3="-1.522018"
                                 z3="-1.585626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.032573"
                                 y3="1.930397"
                                 z3="1.166817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.377038"
                                 y3="0.183802"
                                 z3="-0.0631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.354988"
                                 y3="-1.6699"
                                 z3="-2.805214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.055674"
                                 y3="-2.8468"
                                 z3="-1.505336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.500578"
                                 y3="-1.797893"
                                 z3="-1.443025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.528028"
                                 y3="3.771853"
                                 z3="-0.232575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.068893"
                                 y3="2.715368"
                                 z3="-0.402521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.208863"
                                 y3="3.85722"
                                 z3="0.999366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24O3/c1-11(2)6-8-14(13(4)17)19-16-10-12(3)7-9-15(16)18-5/h7,9-11,14H,6,8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,12,19,4,17,6,16,14,5,15,10,7,13,11,2,3,1/E:(1,2)/CRV:7.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:43OO1OCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s2s7;s1;s10;s3s11;s11;s14;s13;s15s16;s15;s3;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5619149 0.1988173 0.1846480</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= 13203 NPrTT= 66174 LenC2= 11740 LenP2D= 36831.</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= 238 RedAO= T EigKep= 5.20D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-848.199168696377</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.230289076627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031120380249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.505039338442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274750261816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.416425424002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088613914441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.608310457455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191885033454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.625179405389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016868947934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626594142731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001414737342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626782239670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188096939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626790741517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008501847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626850206753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059465235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626852728144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002521391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626852106624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000621520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626853009382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000902758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626853082852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626853084732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626853084806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.626853084818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-848.626853085</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.443061547636e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.940165458981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.766106541099e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191824 IEndB=      191824 NGot=   402653184 MDV=   402534883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402534883 LenY=   402477798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652512 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.86D+02 6.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 8.35D+01 1.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.28D-01 3.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.18D-05 5.72D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 5.90D-09 6.53D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 6.70D-13 8.59D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.65D-16 1.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 586 with 132 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 182.10 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">222.999 11.895 172.033 8.862 17.662 151.262</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">345.155 23.119 306.896 12.575 67.804 266.154</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">PT5026.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T11:14:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.77804 -18.77766 -18.75822 -9.99097 -9.96004 -9.95387 -9.95274 -9.93996 -9.91131 -9.90430 -9.90315 -9.90243 -9.89944 -9.89941 -9.89517 -9.88666 -9.88442 -9.87976 -9.87793 -0.96663 -0.95160 -0.93749 -0.77330 -0.73901 -0.71064 -0.69409 -0.67546 -0.66017 -0.63863 -0.61416 -0.60971 -0.59480 -0.55975 -0.54781 -0.52722 -0.49292 -0.47949 -0.45718 -0.44517 -0.43345 -0.42453 -0.41654 -0.40113 -0.39924 -0.39391 -0.39052 -0.38339 -0.38087 -0.37979 -0.37083 -0.36737 -0.35853 -0.35302 -0.34893 -0.33825 -0.32989 -0.32678 -0.32333 -0.31486 -0.31209 -0.30805 -0.29983 -0.29613 -0.28086 -0.27540 -0.27459 -0.26662 -0.24486 -0.22026 -0.21465 -0.19802 -0.19164</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.06799 -0.03176 -0.02731 0.03667 0.06303 0.07072 0.08612 0.08792 0.09375 0.10157 0.10656 0.11109 0.12143 0.12430 0.12691 0.13443 0.14204 0.14718 0.14801 0.15161 0.15598 0.15883 0.15942 0.16363 0.16795 0.16973 0.17215 0.17660 0.18118 0.18558 0.18652 0.19094 0.19683 0.20381 0.21156 0.21382 0.21479 0.22370 0.22862 0.23204 0.23897 0.24867 0.25136 0.25586 0.26380 0.26865 0.27879 0.28893 0.29076 0.29545 0.30201 0.30542 0.31032 0.31780 0.32187 0.32739 0.33730 0.34572 0.34977 0.35304 0.36032 0.36800 0.37004 0.38193 0.38839 0.40210 0.41006 0.41417 0.42180 0.42400 0.42776 0.43852 0.44096 0.44907 0.45554 0.46156 0.47183 0.47593 0.48407 0.49828 0.50350 0.51076 0.52114 0.53288 0.54299 0.55921 0.56249 0.58709 0.61126 0.62887 0.64026 0.65142 0.67709 0.71527 0.74087 0.74620 0.76005 0.78634 0.80848 0.82096 0.83934 0.86793 0.87011 0.88693 0.90222 0.90988 0.92898 0.93744 0.94092 0.95276 0.97130 0.97719 0.98624 1.02167 1.02404 1.04042 1.04582 1.05585 1.06407 1.06975 1.07149 1.07905 1.08703 1.09440 1.10994 1.12139 1.13265 1.13985 1.14756 1.15542 1.16940 1.19459 1.20237 1.22569 1.22832 1.23952 1.27662 1.29655 1.33491 1.34279 1.34973 1.37558 1.44534 1.46069 1.71747 1.73240 1.82818 22.30737 22.42263 22.51657 22.53149 22.54661 22.58690 22.59940 22.60896 22.63116 22.63238 22.64945 22.66373 22.67790 22.69482 22.70434 22.79121 41.55083 41.55746 41.59463</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O 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="43">-0.309307 -0.197274 -0.305468 -0.386621 -0.033022 -0.465464 -0.095532 -0.714633 -0.720943 0.199161 0.251572 -0.779895 0.155873 -0.476053 0.481186 -0.330370 -0.425705 -0.810368 -0.528227 0.206612 0.237339 0.201800 0.232908 0.211517 0.261809 0.211781 0.203577 0.220557 0.213661 0.209631 0.213578 0.235968 0.250665 0.255224 0.264039 0.245399 0.231375 0.231448 0.235410 0.220459 0.223724 0.245464 0.227141</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O 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="19">-0.309307 -0.197274 -0.305468 0.057331 0.168779 -0.021038 0.166277 -0.078718 -0.084072 0.199161 0.251572 -0.038039 0.155873 -0.212014 0.481186 -0.084971 -0.194329 -0.123050 0.168102</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">4.27551787e-01 6.85936545e-01 3.42208454e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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