<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242693</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-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="-3.93054"
                        y3="-0.21945"
                        z3="0.74223"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.9205"
                        y3="-1.7994"
                        z3="-0.86877"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6605"
                        y3="3.35488"
                        z3="-1.8166"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.52883"
                        y3="3.25053"
                        z3="0.41202"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.78798"
                        y3="-1.12147"
                        z3="0.19975"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.23998"
                        y3="0.33003"
                        z3="0.28932"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.08888"
                        y3="-1.86226"
                        z3="-0.9566"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.27049"
                        y3="0.32363"
                        z3="0.39918"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.05598"
                        y3="-0.70827"
                        z3="-0.13857"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.42782"
                        y3="-1.92806"
                        z3="-0.76163"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.46783"
                        y3="-0.63529"
                        z3="-0.05485"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6557"
                        y3="1.18155"
                        z3="-0.93123"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.60613"
                        y3="-1.84679"
                        z3="1.53942"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.07347"
                        y3="0.45655"
                        z3="0.59021"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.30137"
                        y3="-1.7511"
                        z3="-0.63128"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.30051"
                        y3="-1.12789"
                        z3="-0.0787"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.88763"
                        y3="1.40567"
                        z3="1.04658"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.56796"
                        y3="0.60416"
                        z3="0.69812"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.78013"
                        y3="-1.3877"
                        z3="-0.81481"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.32532"
                        y3="-0.70324"
                        z3="0.44141"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.27247"
                        y3="1.47074"
                        z3="1.1426"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.59757"
                        y3="2.64743"
                        z3="-0.63267"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.37826"
                        y3="-0.14066"
                        z3="0.65368"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.68181"
                        y3="0.80338"
                        z3="1.21011"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.32782"
                        y3="-1.3634"
                        z3="-1.91715"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.50184"
                        y3="-2.88704"
                        z3="-1.05592"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.9042"
                        y3="-2.13055"
                        z3="-1.74672"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.67518"
                        y3="-2.80645"
                        z3="-0.12424"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.00825"
                        y3="0.94977"
                        z3="-1.80858"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.69021"
                        y3="0.94104"
                        z3="-1.26498"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.55347"
                        y3="-1.83244"
                        z3="1.85493"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.18758"
                        y3="-1.36931"
                        z3="2.33961"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.91414"
                        y3="-2.89679"
                        z3="1.48035"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.21685"
                        y3="-2.63353"
                        z3="0.03893"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.88697"
                        y3="-2.06992"
                        z3="-1.61151"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.2742"
                        y3="2.20525"
                        z3="1.47242"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.89596"
                        y3="1.37633"
                        z3="-0.03127"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.84126"
                        y3="1.00001"
                        z3="1.69749"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.36567"
                        y3="-2.2969"
                        z3="-1.04452"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.89641"
                        y3="-0.71714"
                        z3="-1.68874"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.40683"
                        y3="-0.50097"
                        z3="0.3342"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.22223"
                        y3="-1.37663"
                        z3="1.31447"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.73719"
                        y3="2.31525"
                        z3="1.64844"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.69938"
                        y3="-0.14107"
                        z3="-0.39334"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.59927"
                        y3="0.80924"
                        z3="1.15202"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.8058"
                        y3="-0.99288"
                        z3="1.19001"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.63334"
                        y3="4.33816"
                        z3="-1.6786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C19H24O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2008999999998</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/C19H24O4/c1-19(18(22)23-2)10-9-14-13-6-4-3-5-12(13)7-8-15(14)16(19)11-17(20)21/h7-8,16,20H,3-6,9-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,23,20,19,18,15,21,17,10,7,12,14,11,9,8,6,22,16,5,3,4,2,1/CRV:7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:47OO1OO1CCCC3C3CC3CCC3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s9;s6;s5;s11;s11;s1s2s5;s8;s14;s15;s18s19;s14s17;s3s4s12;s1;s6;s7;s7;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s3;/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-4557.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=000242693.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">000242693</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 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 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="47">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 18 18 18 19 19 19 20 20 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">16 23 16 22 47 22 6 7 13 16 8 12 24 10 25 26 9 17 10 11 27 28 14 15 22 29 30 31 32 33 18 21 19 34 35 21 36 20 37 38 20 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.377 1.4526 1.2081 1.3806 0.9933 1.2082 1.5541 1.541 1.5342 1.538 1.5145 1.5452 1.1257 1.5306 1.1084 1.1093 1.4039 1.4039 1.5069 1.4162 1.1128 1.1131 1.4054 1.5073 1.4971 1.1147 1.1133 1.099 1.0983 1.0958 1.5056 1.4055 1.5338 1.1113 1.1109 1.3897 1.0941 1.5326 1.1117 1.1091 1.5309 1.1056 1.1077 1.1055 1.1074 1.0886 1.0952 1.0952 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">16 22 6 6 6 7 7 13 5 5 5 8 8 12 5 5 5 10 10 25 6 6 9 8 8 10 7 7 7 9 9 27 9 9 14 6 6 6 22 22 29 5 5 5 31 31 32 11 11 18 11 11 11 19 19 34 1 1 2 8 8 21 14 14 14 20 20 37 15 15 15 20 20 39 18 18 18 19 19 41 14 14 17 3 3 4 1 1 1 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">23 47 7 13 16 13 16 16 8 12 24 12 24 24 10 25 26 25 26 26 9 17 17 10 11 11 9 27 28 27 28 28 14 15 15 22 29 30 29 30 30 31 32 33 32 33 33 18 21 21 19 34 35 34 35 35 2 5 5 21 36 36 20 37 38 37 38 38 20 39 40 39 40 40 19 41 42 41 42 42 17 43 43 4 12 12 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">117.0937 112.759 109.4063 110.4524 111.1697 111.9743 107.957 105.8239 110.6052 111.9812 107.5469 109.145 109.5062 107.9865 112.0017 109.6411 110.0225 110.081 109.9121 104.9469 122.2316 117.9461 119.815 121.3404 119.819 118.7986 115.5275 108.6182 109.0913 109.5644 108.0219 105.5562 119.788 119.3753 120.8193 111.8152 110.5384 111.5769 109.7541 107.9026 105.0008 110.9794 111.5848 111.8764 106.9914 107.2892 107.8796 122.468 119.6973 117.8261 113.7981 108.3672 110.0953 109.4891 108.7866 106.0144 121.4517 109.8328 128.7136 120.3992 119.7568 119.843 113.2579 108.2971 110.1306 109.6843 109.4885 105.6992 110.5532 109.916 109.8192 110.4601 109.8383 106.1606 110.051 110.0973 109.9185 110.5253 109.993 106.1879 120.4639 119.9432 119.5929 119.2273 109.2046 131.5586 110.5178 102.7341 108.5047 112.0963 110.7222 111.9454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">23 23 16 16 16 47 47 7 7 7 13 13 13 16 16 16 6 6 6 13 13 13 16 16 16 6 6 6 7 7 7 16 16 16 6 6 7 7 13 13 5 5 12 12 24 24 5 5 5 8 8 8 24 24 24 5 5 5 25 25 25 26 26 26 6 6 17 17 6 6 9 9 8 8 8 11 11 11 8 8 10 10 9 9 15 15 9 9 9 14 14 14 6 6 29 29 30 30 11 11 11 21 21 21 11 11 18 18 11 11 11 34 34 34 35 35 35 8 8 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">16 16 23 23 23 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 17 17 17 17 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 18 18 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">2 5 44 45 46 4 12 8 12 24 8 12 24 8 12 24 10 25 26 10 25 26 10 25 26 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 9 17 9 17 9 17 22 29 30 22 29 30 22 29 30 9 27 28 9 27 28 9 27 28 10 11 10 11 21 36 21 36 7 27 28 7 27 28 14 15 14 15 18 21 18 21 19 34 35 19 34 35 3 4 3 4 3 4 20 37 38 20 37 38 17 43 17 43 20 39 40 20 39 40 20 39 40 14 43 14 43 19 41 42 19 41 42 19 41 42 18 41 42 18 41 42 18 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">2.3222 -177.2211 -44.4027 -164.1611 77.175 0.5222 179.528 -54.1542 67.8245 -173.6936 69.5427 -168.4786 -49.9967 -173.2949 -51.3162 67.1657 59.709 -62.7979 -177.7293 -63.0868 174.4063 59.4749 -179.1824 58.3106 -56.6208 -55.8113 63.4163 -175.6102 66.3891 -174.3833 -53.4098 -176.2295 -57.0018 63.9716 -45.7847 134.7145 -165.789 14.7102 74.1648 -105.336 28.0203 -152.9698 -95.6093 83.4006 146.3725 -34.6176 158.4282 -78.9745 37.4737 -78.7611 43.8362 160.2844 40.2074 162.8046 -80.7471 -36.5939 -160.1307 85.2829 85.6624 -37.8743 -152.4608 -159.2183 77.2449 -37.3415 -4.9917 177.3952 176.0164 -1.5966 -178.1605 1.46 0.8742 -179.5053 8.9289 131.9669 -113.5188 -173.4343 -50.3963 64.118 1.2929 179.7878 -176.3808 2.1141 -179.174 -0.2619 2.3533 -178.7346 164.5076 -73.4445 42.0868 -17.0134 105.0345 -139.4342 165.7532 -15.4064 42.7098 -138.4498 -71.1826 107.6578 -17.6446 104.2442 -140.6213 163.424 -74.6872 40.4473 -0.4683 179.6295 178.4939 -1.4084 46.5233 168.7257 -74.8349 -74.9027 47.2997 163.7391 169.6614 -68.1362 48.3033 0.1646 -179.9328 -179.4555 0.4471 46.7362 168.8084 -74.5544 -74.3734 47.6988 164.3359 170.067 -67.8608 48.7764 -61.8678 176.314 59.3782 176.2494 54.4312 -62.5046 59.479 -62.3391 -179.2749</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">282</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 17391 NPrTT= 88126 LenC2= 15286 LenP2D= 48304.</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= 278 RedAO= T EigKep= 2.86D-04 NBF= 278</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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 13 out of a maximum of 282</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="135">0.00116 0.00154 0.00312 0.00378 0.00441 0.00514 0.00621 0.00889 0.00967 0.01096 0.01151 0.01275 0.01374 0.01585 0.01649 0.01951 0.01984 0.02092 0.02109 0.02158 0.02690 0.02799 0.03001 0.03444 0.03916 0.04000 0.04295 0.04356 0.04390 0.04511 0.04710 0.04922 0.04926 0.05043 0.05236 0.05309 0.05391 0.05572 0.05597 0.05668 0.05748 0.05967 0.06078 0.07109 0.07222 0.07773 0.08045 0.08289 0.08379 0.09240 0.09502 0.09680 0.09825 0.09890 0.10147 0.10549 0.10633 0.11621 0.12189 0.12591 0.13276 0.14551 0.14895 0.15981 0.16000 0.16001 0.16007 0.16034 0.16075 0.16109 0.16680 0.16938 0.18446 0.19072 0.19138 0.22549 0.22785 0.23553 0.23887 0.24236 0.24776 0.24997 0.25269 0.25308 0.26161 0.26749 0.26907 0.27754 0.28140 0.28361 0.28571 0.28986 0.29115 0.29438 0.30381 0.31008 0.31027 0.31239 0.31732 0.32200 0.32242 0.32298 0.32336 0.32385 0.32418 0.32462 0.32529 0.32679 0.32695 0.32819 0.32854 0.32907 0.33073 0.33084 0.33425 0.33864 0.33943 0.34180 0.34267 0.34327 0.34667 0.34709 0.35087 0.38917 0.39896 0.41053 0.43546 0.44431 0.45136 0.46935 0.48802 0.49851 0.51768 0.87526 1.00859</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.36463128D-07.</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">0.00170916 0.00000238 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000208 0.00000043 0.00000043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000203 0.000031 0.009938 0.001709</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.046753e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 18 18 18 19 19 19 20 20 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">16 23 16 22 47 22 6 7 13 16 8 12 24 10 25 26 9 17 10 11 27 28 14 15 22 29 30 31 32 33 18 21 19 34 35 21 36 20 37 38 20 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3996 1.4822 1.2535 1.4041 0.9962 1.2508 1.569 1.5498 1.5571 1.5367 1.5334 1.5588 1.1056 1.545 1.1055 1.1047 1.4226 1.4172 1.5285 1.4324 1.1077 1.1107 1.423 1.53 1.5168 1.1032 1.1098 1.103 1.1031 1.1057 1.5276 1.4164 1.5453 1.1118 1.1078 1.4054 1.0955 1.5421 1.1108 1.1069 1.5424 1.1066 1.1089 1.1065 1.1086 1.0973 1.1033 1.0989 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">16 22 6 6 6 7 7 13 5 5 5 8 8 12 5 5 5 10 10 25 6 6 9 8 8 10 7 7 7 9 9 27 9 9 14 6 6 6 22 22 29 5 5 5 31 31 32 11 11 18 11 11 11 19 19 34 1 1 2 8 8 21 14 14 14 20 20 37 15 15 15 20 20 39 18 18 18 19 19 41 14 14 17 3 3 4 1 1 1 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">23 47 7 13 16 13 16 16 8 12 24 12 24 24 10 25 26 25 26 26 9 17 17 10 11 11 9 27 28 27 28 28 14 15 15 22 29 30 29 30 30 31 32 33 32 33 33 18 21 21 19 34 35 34 35 35 2 5 5 21 36 36 20 37 38 37 38 38 20 39 40 39 40 40 19 41 42 41 42 42 17 43 43 4 12 12 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">115.8937 108.9552 108.6065 109.9726 110.3223 111.5887 108.918 107.4264 110.652 111.8121 108.1954 110.1867 108.8745 106.9888 112.1877 108.8517 109.8847 110.1467 109.8092 105.755 121.9757 118.7902 119.2204 120.7069 120.078 119.0921 115.5232 108.3297 109.4443 110.1993 107.9372 104.8805 120.0239 119.4501 120.4895 113.2856 111.9534 110.8845 108.2596 105.8145 106.2177 110.4309 110.5552 110.7473 108.2019 108.3477 108.4764 121.983 119.0133 119.0014 114.3494 108.6839 110.0191 109.0602 109.0643 105.2658 122.0687 111.2562 126.6733 120.5693 119.1078 120.3206 112.9538 109.0784 109.2834 108.607 110.6161 106.0562 110.9524 109.4646 109.6426 111.008 108.7538 106.9263 109.2739 110.1048 109.9826 110.7057 109.5079 107.2434 121.0844 119.1889 119.7232 121.529 110.7683 127.6711 110.4009 104.7541 110.2229 111.1657 109.0176 111.2342</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">23 23 16 16 16 47 47 7 7 7 13 13 13 16 16 16 6 6 6 13 13 13 16 16 16 6 6 6 7 7 7 16 16 16 6 6 7 7 13 13 5 5 12 12 24 24 5 5 5 8 8 8 24 24 24 5 5 5 25 25 25 26 26 26 6 6 17 17 6 6 9 9 8 8 8 11 11 11 8 8 10 10 9 9 15 15 9 9 9 14 14 14 6 6 29 29 30 30 11 11 11 21 21 21 11 11 18 18 11 11 11 34 34 34 35 35 35 8 8 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">16 16 23 23 23 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 17 17 17 17 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 18 18 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">2 5 44 45 46 4 12 8 12 24 8 12 24 8 12 24 10 25 26 10 25 26 10 25 26 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 9 17 9 17 9 17 22 29 30 22 29 30 22 29 30 9 27 28 9 27 28 9 27 28 10 11 10 11 21 36 21 36 7 27 28 7 27 28 14 15 14 15 18 21 18 21 19 34 35 19 34 35 3 4 3 4 3 4 20 37 38 20 37 38 17 43 17 43 20 39 40 20 39 40 20 39 40 14 43 14 43 19 41 42 19 41 42 19 41 42 18 41 42 18 41 42 18 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">0.6371 -178.9094 -58.7322 -178.4883 61.7661 -0.2752 177.8289 -55.4976 67.7367 -174.6935 66.8756 -169.8902 -52.3203 -174.8045 -51.5703 65.9996 60.715 -61.4463 -176.8251 -60.672 177.1667 61.7878 -179.1019 58.7368 -56.6421 -57.4649 62.2501 -177.4861 63.1261 -177.1589 -56.8951 -177.5561 -57.8411 62.4227 -55.9168 124.5624 -175.0345 5.4446 63.9519 -115.5689 29.8445 -151.5165 -94.3252 84.3138 148.6295 -32.7315 157.0698 -80.1615 38.2692 -79.4329 43.3358 161.7665 38.7783 161.547 -80.0223 -37.6328 -161.7759 84.4051 83.7886 -40.3545 -154.1734 -160.1355 75.7214 -38.0975 -6.5855 177.4833 174.7812 -1.15 -177.807 2.737 0.8701 -178.5859 9.9685 133.1301 -112.8716 -174.0606 -50.8991 63.0992 0.5361 178.3514 -175.4606 2.3547 179.8011 0.367 2.0088 -177.4253 168.3342 -69.5639 45.2095 -13.8608 108.2411 -136.9856 160.5369 -21.5049 35.7462 -146.2956 -77.777 100.1813 -20.7511 100.1215 -144.344 158.683 -80.4443 35.0902 -0.6586 178.6594 179.8902 -0.7917 44.1758 167.0284 -75.9702 -77.7202 45.1324 162.1338 167.8149 -69.3325 47.6689 0.038 -179.2764 179.4874 0.1729 50.1593 171.9533 -70.0779 -70.9809 50.813 168.7818 173.0136 -65.1924 52.7764 -62.6695 175.8997 57.8583 175.3743 53.9436 -64.0978 58.0038 -63.427</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.930539"
                                 y3="-0.219445"
                                 z3="0.742233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.920503"
                                 y3="-1.799401"
                                 z3="-0.86877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.660501"
                                 y3="3.354881"
                                 z3="-1.816603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.528826"
                                 y3="3.250527"
                                 z3="0.412015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.787982"
                                 y3="-1.121465"
                                 z3="0.199748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.239976"
                                 y3="0.330026"
                                 z3="0.289319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.088879"
                                 y3="-1.862258"
                                 z3="-0.9566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.270486"
                                 y3="0.323627"
                                 z3="0.399181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.055982"
                                 y3="-0.708271"
                                 z3="-0.138568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.427824"
                                 y3="-1.928062"
                                 z3="-0.761632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.467832"
                                 y3="-0.635292"
                                 z3="-0.054854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.655703"
                                 y3="1.181554"
                                 z3="-0.931225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.606133"
                                 y3="-1.846791"
                                 z3="1.539421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.073472"
                                 y3="0.456547"
                                 z3="0.590211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.301365"
                                 y3="-1.751102"
                                 z3="-0.631282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.300514"
                                 y3="-1.127891"
                                 z3="-0.078698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.887628"
                                 y3="1.40567"
                                 z3="1.046579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.567958"
                                 y3="0.604164"
                                 z3="0.698116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.780131"
                                 y3="-1.387696"
                                 z3="-0.814814">
                              <property dictRef="g:atomicType">
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                                 y3="-0.703243"
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.272467"
                                 y3="1.470735"
                                 z3="1.142596">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.597565"
                                 y3="2.64743"
                                 z3="-0.63267">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.378261"
                                 y3="-0.140664"
                                 z3="0.653684">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.68181"
                                 y3="0.803377"
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.327824"
                                 y3="-1.363397"
                                 z3="-1.917153">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.501843"
                                 y3="-2.887039"
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                           <atom elementType="H"
                                 id="a27"
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                                 y3="-2.130545"
                                 z3="-1.746719">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="0.675184"
                                 y3="-2.806447"
                                 z3="-0.124242">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.008254"
                                 y3="0.949774"
                                 z3="-1.808576">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
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                                 x3="-0.553473"
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                           </atom>
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                                 id="a33"
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                           <atom elementType="H"
                                 id="a34"
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                                 y3="-2.633525"
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                                 id="a36"
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                                 y3="1.376331"
                                 z3="-0.031271">
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                           </atom>
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                                 id="a38"
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                                 y3="1.000006"
                                 z3="1.697485">
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                                 id="a39"
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                                 y3="-2.296897"
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                                 id="a40"
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                                 y3="-0.500973"
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                                 id="a42"
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                                 y3="-1.376633"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.737186"
                                 y3="2.31525"
                                 z3="1.648442">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.699378"
                                 y3="-0.141071"
                                 z3="-0.393336">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.599272"
                                 y3="0.809237"
                                 z3="1.152019">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.805798"
                                 y3="-0.992877"
                                 z3="1.190011">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.633335"
                                 y3="4.338157"
                                 z3="-1.678596">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C19H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24O4/c1-19(18(22)23-2)10-9-14-13-6-4-3-5-12(13)7-8-15(14)16(19)11-17(20)21/h7-8,16,20H,3-6,9-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,23,20,19,18,15,21,17,10,7,12,14,11,9,8,6,22,16,5,3,4,2,1/CRV:7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:47OO1OO1CCCC3C3CC3CCC3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s9;s6;s5;s11;s11;s1s2s5;s8;s14;s15;s18s19;s14s17;s3s4s12;s1;s6;s7;s7;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4486212 0.1649933 0.1367534</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                  </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="278">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278</array>
                     <array dataType="xsd:string"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5416</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.7370 -132.4383 -139.3033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7439 -5.2812 -6.6685</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7559 -0.9454 -7.8105 -6.7439 -5.2812 -6.6685</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.9848 62.4520 -4.4716 11.2027 39.2064 31.0987 4.4074 6.3775 -19.6416 26.9336</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6861.0787 -2069.9566 -837.8757 39.8315 -219.4554 73.1097 -174.8557 -82.6422 13.2377 -1673.3627 -1399.1087 -516.3635 -64.6366 0.7901 58.7350</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="-3.991213"
                                 y3="-0.323174"
                                 z3="0.909443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.93442"
                                 y3="-1.661415"
                                 z3="-0.987657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.634032"
                                 y3="3.41147"
                                 z3="-1.948761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.718969"
                                 y3="3.295624"
                                 z3="0.364752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.807705"
                                 y3="-1.095389"
                                 z3="0.191456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.251611"
                                 y3="0.370465"
                                 z3="0.25263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.112111"
                                 y3="-1.839814"
                                 z3="-0.97638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.276992"
                                 y3="0.36438"
                                 z3="0.37376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.072273"
                                 y3="-0.678277"
                                 z3="-0.177803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.419458"
                                 y3="-1.918063"
                                 z3="-0.788554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.500527"
                                 y3="-0.6160"
                                 z3="-0.08783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.689662"
                                 y3="1.208298"
                                 z3="-0.98669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.56708"
                                 y3="-1.81274"
                                 z3="1.552346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.125608"
                                 y3="0.483794"
                                 z3="0.563742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.340585"
                                 y3="-1.763474"
                                 z3="-0.652273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.323672"
                                 y3="-1.081043"
                                 z3="-0.059484">
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                                 id="a17"
                                 x3="0.913882"
                                 y3="1.446383"
                                 z3="1.03109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.64413"
                                 y3="0.59325"
                                 z3="0.689267">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="4.851833"
                                 y3="-1.457107"
                                 z3="-0.752931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.360281"
                                 y3="-0.762765"
                                 z3="0.527018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.315173"
                                 y3="1.501845"
                                 z3="1.123094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-1.670548"
                                 y3="2.704176"
                                 z3="-0.736343">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
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                                 y3="-0.260861"
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.679091"
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.35369"
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                                 x3="-1.529716"
                                 y3="-2.857818"
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                           <atom elementType="H"
                                 id="a28"
                                 x3="0.669077"
                                 y3="-2.788269"
                                 z3="-0.144997">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.062612"
                                 y3="0.997548"
                                 z3="-1.869546">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="-2.731469"
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.492984"
                                 y3="-1.812232"
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                           <atom elementType="H"
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                           <atom elementType="H"
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                                 x3="-1.913854"
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                                 y3="1.289713"
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                                 id="a38"
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                                 y3="1.054126"
                                 z3="1.663123">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 id="a41"
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                                 y3="-0.611445"
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                                 id="a42"
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                                 y3="-1.407578"
                                 z3="1.404863">
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                           <atom elementType="H"
                                 id="a43"
                                 x3="2.793359"
                                 y3="2.339988"
                                 z3="1.645566">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.748573"
                                 y3="0.161297"
                                 z3="-0.200135">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.792475"
                                 y3="0.391419"
                                 z3="1.601374">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.900502"
                                 y3="-1.270513"
                                 z3="0.874191">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.657895"
                                 y3="4.388217"
                                 z3="-1.754421">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C19H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24O4/c1-19(18(22)23-2)10-9-14-13-6-4-3-5-12(13)7-8-15(14)16(19)11-17(20)21/h7-8,16,20H,3-6,9-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,23,20,19,18,15,21,17,10,7,12,14,11,9,8,6,22,16,5,3,4,2,1/CRV:7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:47OO1OO1CCCC3C3CC3CCC3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s9;s6;s5;s11;s11;s1s2s5;s8;s14;s15;s18s19;s14s17;s3s4s12;s1;s6;s7;s7;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.983265 5.485973 5.292559 3.818112 4.289505 4.138361 4.368688 5.557741 5.880211 5.940316 0.000000 9.212052 9.474256 7.230825 7.049090 7.241002 6.351227 6.944616 4.857883 4.415083 5.654810 3.161805 6.773447 7.466793 2.162596 3.531560 8.677338 4.262251 1.110801 2.831246 2.169092 2.974535 6.872435 10.639263 6.828228 7.131880 7.817878 5.640985 5.966063 6.348067 7.852855 6.605457 7.974923 8.240925 4.354187 4.227390 5.066131 0.000000 9.026958 9.613287 7.827664 7.106089 7.194085 6.346383 7.173928 4.847000 4.585591 5.907911 3.406437 7.102443 7.073227 2.162374 3.965599 8.667460 4.053124 1.106948 3.485077 2.192119 2.676549 7.185266 10.484911 6.600392 7.589611 8.007333 6.179851 5.993200 6.929197 8.178483 6.107380 7.425904 7.858850 4.417145 4.939354 4.752650 1.771829 0.000000 9.800113 9.369915 9.181887 9.212653 7.417662 7.308266 6.542429 5.971805 4.724407 5.012286 3.513180 7.959119 7.429277 3.970170 2.179925 8.872688 6.232164 3.489549 1.106607 2.197099 5.386389 8.725659 11.213459 8.074165 6.914782 6.952921 4.608783 4.820096 7.363746 8.810888 6.533175 8.284502 7.733899 2.414776 2.567750 7.307015 3.802382 4.352882 0.000000 9.390271 9.038821 7.893755 8.143607 7.089704 6.666140 6.274106 5.290815 4.222999 4.828224 2.970616 7.048839 7.399835 3.170753 2.183919 8.512946 5.390083 2.720223 1.108885 2.169852 4.494398 7.617502 10.789791 7.451514 6.423256 6.908904 4.379351 5.026893 6.364307 7.974464 6.585652 8.200208 7.901349 3.080205 2.431473 6.420289 2.582669 3.767622 1.780091 0.000000 10.459416 10.545613 9.355696 9.060910 8.282399 7.772734 7.803969 6.255980 5.423801 6.305011 3.995681 8.474052 8.182380 3.506317 3.509226 9.805327 5.936834 2.185280 2.193206 1.106528 4.692531 8.860479 11.930689 8.293990 8.202013 8.439841 6.206563 6.213942 8.039706 9.486220 7.174276 8.796974 8.727267 3.883435 4.339542 6.855958 2.447383 2.568259 2.512014 2.538921 0.000000 9.222571 9.401462 8.974800 8.392812 7.073528 6.746895 6.717214 5.290365 4.438129 5.242834 3.145713 7.706989 6.734870 2.898110 2.765294 8.609380 5.124761 2.185253 2.179407 1.108584 4.074669 8.250175 10.700352 7.205765 7.309929 7.274879 5.375666 4.941930 7.426461 8.661396 5.675437 7.328147 7.216624 2.724048 3.816500 6.071011 3.085860 2.488398 2.559057 3.088176 1.783428 0.000000 7.325621 8.258819 5.802503 4.786944 5.923347 4.709678 6.292697 3.442763 3.923867 5.448976 3.439226 5.320429 6.022231 2.173979 4.734757 7.213093 2.169918 2.718631 4.940449 4.179391 1.097326 5.072730 8.702732 4.736008 6.584571 7.287441 5.955914 5.832470 5.387640 6.401693 5.297720 6.148055 7.016747 5.283485 5.496388 2.502540 3.013880 2.466565 5.996027 5.050313 4.845349 4.435616 0.000000 2.134055 2.689540 5.527274 5.136225 4.154881 4.524535 5.109186 6.056239 6.872360 6.535640 8.286401 4.264931 4.944987 8.912834 9.301718 2.728248 6.896061 10.439631 10.737478 11.170911 8.280821 4.835704 1.103302 4.343203 4.948667 5.261076 7.192244 7.063229 5.044252 3.303934 5.960667 4.683428 5.173455 9.379000 9.105158 6.609411 10.831565 10.845359 11.468486 10.923200 12.247447 11.131168 9.006548 0.000000 2.057658 3.790723 6.246344 5.153357 4.480720 4.736982 5.790425 6.192430 7.171784 7.045110 8.523038 4.919191 4.765993 8.978721 9.650662 3.319876 6.812738 10.478330 11.057174 11.263673 8.197301 5.272954 1.098879 4.165698 5.921847 5.990893 7.894829 7.410255 5.897990 4.243382 5.742946 4.122109 5.063146 9.626672 9.655112 6.365764 10.983960 10.711335 11.817628 11.362830 12.339861 11.095033 8.804284 1.816678 0.000000 2.131684 2.735830 6.934896 6.212435 4.153045 4.969037 5.165017 6.409737 7.076512 6.567034 8.481223 5.228629 4.419553 9.200252 9.379275 2.747308 7.337708 10.709672 10.876353 11.277569 8.674400 6.023660 1.103121 4.738512 5.338877 5.042028 7.329893 6.819215 6.006445 4.436424 5.513424 4.071973 4.339153 9.242583 9.249633 7.147806 11.261208 11.074181 11.507173 11.231405 12.379762 11.068054 9.445313 1.796480 1.817273 0.000000 5.893875 6.509113 0.996180 2.385034 5.820551 4.509507 6.300127 4.946131 5.967320 6.709505 6.716561 3.271438 7.028146 6.595476 8.002677 5.963257 4.798698 7.751704 8.806098 8.999576 5.691793 1.967902 6.522141 4.562526 5.722161 7.278962 7.011925 7.714078 3.444453 3.619460 7.242897 7.035042 7.954669 8.732788 7.928443 4.346423 7.550943 8.110342 9.827948 8.467751 9.788857 9.485456 5.963960 6.084103 6.658116 7.545233 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4368064 0.1597866 0.1335228</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= 268 268 268 268 269 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 17391 NPrTT= 88126 LenC2= 15215 LenP2D= 47932.</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= 278 RedAO= T EigKep= 3.15D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 268 268 268 268 268 MxSgAt= 47 MxSgA2= 47.</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">-1037.49434403932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.52121886368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026874824363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.84832226275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327103399064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.76003836189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088283900860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.98432786813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224289506246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.99976041833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015432550201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00010123178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000340813444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00017359381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072362035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00018345921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009865395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00039751763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214058429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00039585396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001663671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00039837192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002517955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00039834360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00039842791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00039843185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00039843199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00039843205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.00039843206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1038.00039843</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.033914800046e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.480990594496e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.379545015679e+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=763114883.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      253832 IEndB=      253832 NGot=   939524096 MDV=   187267894</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267894 LenY=   187190169</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=  38781 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">2.10883633e-01 -2.11129131e-02 -2.18981548e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008863462 0.011492881 0.013472400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029018380 -0.042000041 -0.046382263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001461380 0.005710990 -0.030085876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002495100 0.022185756 0.064939496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008064785 -0.001570454 -0.008710181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010926207 0.000223229 0.010228694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003852886 -0.004686192 -0.005662034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007007816 0.002085071 0.005404252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238026 -0.000968500 -0.002516322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002046540 -0.009578930 -0.004499586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005625 -0.000355984 -0.000875453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377416 -0.013764142 -0.004116694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005488621 -0.002759944 0.009299948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004199269 0.005425419 0.003022951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001938144 -0.007554632 -0.005700407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035402111 0.030884094 0.033560986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003793584 0.008854992 0.005104809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010279447 0.003782075 0.002105108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003740575 -0.003929428 -0.002948777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007417224 0.000686850 0.001697981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001631286 0.001961845 0.000933632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003840079 -0.012505105 -0.048926164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002920504 0.006076471 0.003150378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005126172 -0.003696040 -0.010377312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000178630 0.000958857 0.001753313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693806 0.002511316 0.000790404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001951748 -0.001491137 0.003104213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000813601 0.000452932 -0.001984875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003226498 0.004968606 0.004878100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002037298 0.003307116 0.002271621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003603465 0.000454348 0.000168310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002514326 0.002780673 0.001571916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002558479 -0.005994188 -0.001748985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000569762 -0.001610214 -0.001358987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000980893 -0.000736965 0.002656217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074004 -0.001096083 0.000642251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001521508 -0.001134153 0.000067385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001334145 0.000670420 -0.000959364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088326 -0.001297979 -0.000196137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168620 0.001813157 0.000364991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001048754 0.000609353 -0.000176860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560319 -0.001302519 0.000074448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003506733 0.003675001 0.002679053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004078123 -0.000438640 -0.003852127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006819519 0.001220874 0.000906117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006731025 -0.003449037 0.001614257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100622 -0.000872019 0.004615171</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064939496</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011544717</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">-1038.01456438182</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01468204958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117667755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01468160781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000441765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01497303640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291428592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01497028761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002748798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01497391317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003625559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01497388242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01497392897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01497393033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01497393053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01497393056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01497393053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1038.01497393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.032867129106e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.429277536483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.354323135871e+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=763114883.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      253832 IEndB=      253832 NGot=   939524096 MDV=   187267894</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267894 LenY=   187190169</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=  38781 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="278">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278</array>
                     <array dataType="xsd:string" dictRef="x:label" size="278">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="278">-18.811155 -18.808372 -18.768827 -18.762489 -10.040204 -10.025908 -9.952028 -9.930829 -9.918050 -9.914766 -9.903998 -9.902094 -9.901542 -9.900694 -9.898578 -9.895018 -9.894173 -9.892294 -9.891065 -9.889924 -9.889054 -9.887440 -9.887018 -1.017548 -1.009431 -0.937183 -0.930757 -0.791640 -0.765277 -0.727543 -0.715784 -0.700285 -0.671647 -0.666659 -0.650051 -0.636214 -0.614048 -0.579946 -0.562549 -0.553237 -0.544031 -0.525179 -0.512721 -0.486259 -0.464987 -0.458510 -0.445247 -0.440978 -0.425520 -0.420773 -0.417518 -0.411841 -0.408985 -0.402091 -0.398385 -0.387541 -0.379380 -0.378407 -0.374540 -0.365927 -0.362870 -0.354357 -0.349253 -0.339811 -0.337842 -0.333278 -0.331836 -0.329169 -0.320048 -0.317232 -0.312055 -0.306979 -0.292158 -0.287922 -0.283051 -0.280256 -0.278553 -0.276875 -0.262775 -0.259098 -0.257505 -0.235204 -0.226306 -0.202847 -0.198786 -0.058901 -0.044035 -0.026750 -0.022206 0.035497 0.037946 0.073982 0.079595 0.085139 0.101395 0.104581 0.106172 0.109559 0.112521 0.117341 0.118350 0.128129 0.130053 0.133154 0.137317 0.141137 0.142052 0.154920 0.158305 0.164554 0.167818 0.168985 0.171022 0.173717 0.178887 0.180598 0.186241 0.187361 0.190269 0.192799 0.196960 0.199271 0.205238 0.213949 0.221945 0.225519 0.232743 0.238007 0.241264 0.244391 0.247011 0.253378 0.255493 0.264539 0.269561 0.275898 0.281516 0.283421 0.289866 0.295079 0.299422 0.304886 0.311090 0.318228 0.327634 0.337810 0.343770 0.349120 0.353599 0.357314 0.363084 0.372955 0.378454 0.381438 0.387191 0.392960 0.394147 0.396303 0.407249 0.412422 0.421700 0.423969 0.433448 0.443958 0.453564 0.460196 0.462540 0.472066 0.475280 0.486284 0.492631 0.496586 0.505053 0.509572 0.516605 0.523806 0.527531 0.537920 0.550679 0.560078 0.564527 0.578190 0.601192 0.603064 0.612045 0.612794 0.629418 0.636263 0.646191 0.657273 0.670437 0.690114 0.692685 0.706340 0.738057 0.743976 0.758340 0.764192 0.781775 0.813635 0.818438 0.832329 0.847275 0.849946 0.868738 0.872499 0.884193 0.892976 0.902610 0.919068 0.921789 0.924446 0.962665 0.964294 0.976852 0.980688 1.001303 1.012215 1.025957 1.039041 1.045598 1.050274 1.053431 1.068172 1.078831 1.096130 1.104354 1.119456 1.127780 1.140410 1.159278 1.168481 1.171088 1.181856 1.195454 1.212389 1.231153 1.243222 1.246858 1.257328 1.277616 1.294484 1.321952 1.343311 1.383790 1.400689 1.439634 1.458640 1.469215 1.512312 1.561931 1.623497 1.709348 1.723447 1.771758 22.339921 22.419875 22.474618 22.509600 22.548700 22.584369 22.619475 22.620102 22.644570 22.654210 22.665455 22.671580 22.691292 22.694144 22.727250 22.741659 22.745521 22.799071 22.868200 41.459165 41.525304 41.537022 41.565313</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="278">29.116001 29.115646 29.116980 29.116612 15.957523 15.955306 15.958394 15.957622 15.954477 15.956834 15.953565 15.953492 15.953626 15.954271 15.956404 15.956732 15.956351 15.956875 15.958018 15.958115 15.953822 15.953498 15.955749 2.510277 2.484460 2.857592 2.824102 1.391072 1.400184 1.418982 1.442571 1.503697 1.496200 1.577017 1.589346 1.547845 1.498081 1.447959 1.567017 1.490822 1.626652 1.535342 1.547729 1.540115 1.458784 1.259602 1.217146 1.279224 1.290837 1.376569 1.769213 1.598726 1.467285 1.340562 1.492932 1.297564 1.380767 1.088092 1.192017 1.405876 1.359628 1.185622 1.296959 1.822480 1.159112 1.574198 1.421548 1.389239 1.374701 1.281250 1.476927 1.694659 1.669892 1.149451 1.263081 1.228482 1.476141 2.205234 1.663273 1.798006 1.845492 2.426802 2.391796 1.186200 1.255220 2.239611 2.293462 1.408490 1.501965 1.846256 1.591529 1.340024 1.130486 1.293482 1.352220 1.132209 1.256654 1.127506 1.175119 1.192647 1.212098 1.323370 1.416834 1.491389 1.499751 1.233363 1.514253 1.606293 1.150313 1.318884 1.093799 1.217905 1.262976 1.253638 1.619303 1.197548 1.283381 1.513672 1.316362 1.509523 1.380664 1.423801 1.483796 1.507888 1.443516 1.628571 1.737756 1.439667 1.361984 1.526474 1.417021 1.594304 1.344320 1.660181 1.624676 1.708532 1.409845 1.395622 1.677031 1.671217 1.556257 1.981128 1.721768 1.464444 1.675106 1.727861 1.707427 1.661369 2.054213 1.835634 1.759829 1.788924 1.931644 1.957097 1.734275 1.677696 2.269594 1.650651 1.997324 1.982694 1.921893 2.322041 2.039287 1.795038 2.116210 2.435922 2.421189 1.925851 1.962159 2.339791 2.558565 2.323768 2.410251 2.490263 2.227574 2.359321 2.115741 2.227565 2.219917 1.994763 2.057632 2.135652 2.139814 2.444999 2.278922 1.837529 2.388972 2.120672 2.786205 2.516117 2.346612 2.472377 2.336765 2.196109 2.248963 2.444906 2.425459 2.663724 2.287324 2.485621 2.630516 2.611989 2.584693 2.530937 2.715713 2.868046 2.951304 2.649418 2.760890 2.712007 2.870186 3.019116 2.837441 2.797367 2.963074 2.852842 2.944912 2.994322 2.926343 2.907149 2.538644 2.743167 2.912298 2.676886 2.730595 2.790226 2.818956 2.687184 2.645209 2.808779 2.708367 2.765525 2.757239 2.947687 2.760936 2.722461 3.023239 3.023500 2.784684 3.030618 2.755515 2.876879 3.138959 3.066213 2.966595 2.908848 2.827666 3.061459 3.077773 3.180085 3.269686 4.551676 5.154891 5.094911 5.436681 57.412311 57.401768 57.404971 57.391432 57.417242 57.414361 57.408733 57.405427 57.408036 57.401417 57.399177 57.390048 57.384029 57.392779 57.383330 57.397228 57.401704 57.399646 57.394771 105.853845 105.847282 105.841801 105.838937</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.032867129106D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7663.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-16T19:49:59.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.266966 -0.183683 -0.415394 -0.213600 0.244932 -0.281560 -0.544196 0.339164 0.105771 -0.522777 0.088431 -0.578475 -0.801100 0.319472 -0.497315 0.105713 -0.483717 -0.545285 -0.433520 -0.419248 -0.455057 0.170420 -0.509268 0.281460 0.231757 0.241269 0.218213 0.226767 0.273625 0.275907 0.253625 0.243320 0.225926 0.215338 0.211551 0.286260 0.217160 0.221059 0.208334 0.205087 0.207629 0.204862 0.238391 0.242985 0.235596 0.236271 0.374866</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-10.02591 -9.95203 -9.93083 -9.91805 -9.91477 -9.90400 -9.90209 -9.90154 -9.90069 -9.89858 -9.89502 -9.89417 -9.89229 -9.89107 -9.88992 -9.88905 -9.88744 -9.88702 -1.01755 -1.00943 -0.93718 -0.93076 -0.79164 -0.76528 -0.72754 -0.71578 -0.70028 -0.67165 -0.66666 -0.65005 -0.63621 -0.61405 -0.57995 -0.56255 -0.55324 -0.54403 -0.52518 -0.51272 -0.48626 -0.46499 -0.45851 -0.44525 -0.44098 -0.42552 -0.42077 -0.41752 -0.41184 -0.40898 -0.40209 -0.39839 -0.38754 -0.37938 -0.37841 -0.37454 -0.36593 -0.36287 -0.35436 -0.34925 -0.33981 -0.33784 -0.33328 -0.33184 -0.32917 -0.32005 -0.31723 -0.31206 -0.30698 -0.29216 -0.28792 -0.28305 -0.28026 -0.27855 -0.27688 -0.26278 -0.25910 -0.25750 -0.23520 -0.22631 -0.20285 -0.19879</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.05890 -0.04403 -0.02675 -0.02221 0.03550 0.03795 0.07398 0.07959 0.08514 0.10140 0.10458 0.10617 0.10956 0.11252 0.11734 0.11835 0.12813 0.13005 0.13315 0.13732 0.14114 0.14205 0.15492 0.15831 0.16455 0.16782 0.16899 0.17102 0.17372 0.17889 0.18060 0.18624 0.18736 0.19027 0.19280 0.19696 0.19927 0.20524 0.21395 0.22195 0.22552 0.23274 0.23801 0.24126 0.24439 0.24701 0.25338 0.25549 0.26454 0.26956 0.27590 0.28152 0.28342 0.28987 0.29508 0.29942 0.30489 0.31109 0.31823 0.32763 0.33781 0.34377 0.34912 0.35360 0.35731 0.36308 0.37295 0.37845 0.38144 0.38719 0.39296 0.39415 0.39630 0.40725 0.41242 0.42170 0.42397 0.43345 0.44396 0.45356 0.46020 0.46254 0.47207 0.47528 0.48628 0.49263 0.49659 0.50505 0.50957 0.51660 0.52381 0.52753 0.53792 0.55068 0.56008 0.56453 0.57819 0.60119 0.60306 0.61205 0.61279 0.62942 0.63626 0.64619 0.65727 0.67044 0.69011 0.69269 0.70634 0.73806 0.74398 0.75834 0.76419 0.78178 0.81364 0.81844 0.83233 0.84728 0.84995 0.86874 0.87250 0.88419 0.89298 0.90261 0.91907 0.92179 0.92445 0.96266 0.96429 0.97685 0.98069 1.00130 1.01221 1.02596 1.03904 1.04560 1.05027 1.05343 1.06817 1.07883 1.09613 1.10435 1.11946 1.12778 1.14041 1.15928 1.16848 1.17109 1.18186 1.19545 1.21239 1.23115 1.24322 1.24686 1.25733 1.27762 1.29448 1.32195 1.34331 1.38379 1.40069 1.43963 1.45864 1.46922 1.51231 1.56193 1.62350 1.70935 1.72345 1.77176 22.33992 22.41988 22.47462 22.50960 22.54870 22.58437 22.61947 22.62010 22.64457 22.65421 22.66546 22.67158 22.69129 22.69414 22.72725 22.74166 22.74552 22.79907 22.86820 41.45917 41.52530 41.53702 41.56531</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="278">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.63809698e-01 -1.10474436e-01 3.19769074e-02</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H24O4/c1-19(18(22)23-2)10-9-14-13-6-4-3-5-12(13)7-8-15(14)16(19)11-17(20)21/h7-8,16,20H,3-6,9-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,23,20,19,18,15,21,17,10,7,12,14,11,9,8,6,22,16,5,3,4,2,1/CRV:7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:47OO1OO1CCCC3C3CC3CCC3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s9;s6;s5;s11;s11;s1s2s5;s8;s14;s15;s18s19;s14s17;s3s4s12;s1;s6;s7;s7;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242693</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H24O4)]</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="-3.99121"
                        y3="-0.32317"
                        z3="0.90944"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.93442"
                        y3="-1.66142"
                        z3="-0.98766"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.63403"
                        y3="3.41147"
                        z3="-1.94876"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.71897"
                        y3="3.29562"
                        z3="0.36475"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.80771"
                        y3="-1.09539"
                        z3="0.19146"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.25161"
                        y3="0.37047"
                        z3="0.25263"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11211"
                        y3="-1.83981"
                        z3="-0.97638"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.27699"
                        y3="0.36438"
                        z3="0.37376"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07227"
                        y3="-0.67828"
                        z3="-0.1778"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.41946"
                        y3="-1.91806"
                        z3="-0.78855"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.50053"
                        y3="-0.6160"
                        z3="-0.08783"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.68966"
                        y3="1.2083"
                        z3="-0.98669"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.56708"
                        y3="-1.81274"
                        z3="1.55235"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12561"
                        y3="0.48379"
                        z3="0.56374"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.34058"
                        y3="-1.76347"
                        z3="-0.65227"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.32367"
                        y3="-1.08104"
                        z3="-0.05948"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.91388"
                        y3="1.44638"
                        z3="1.03109"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.64413"
                        y3="0.59325"
                        z3="0.68927"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.85183"
                        y3="-1.45711"
                        z3="-0.75293"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.36028"
                        y3="-0.76277"
                        z3="0.52702"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.31517"
                        y3="1.50185"
                        z3="1.12309"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.67055"
                        y3="2.70418"
                        z3="-0.73634"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.46635"
                        y3="-0.26086"
                        z3="0.77936"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.67909"
                        y3="0.86495"
                        z3="1.14434"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.35369"
                        y3="-1.32335"
                        z3="-1.92354"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.52972"
                        y3="-2.85782"
                        z3="-1.07484"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.8794"
                        y3="-2.14852"
                        z3="-1.76954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.66908"
                        y3="-2.78827"
                        z3="-0.1450"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.06261"
                        y3="0.99755"
                        z3="-1.86955"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.73147"
                        y3="0.96421"
                        z3="-1.28107"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.49298"
                        y3="-1.81223"
                        z3="1.80324"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.11047"
                        y3="-1.29823"
                        z3="2.36278"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.91385"
                        y3="-2.86176"
                        z3="1.50886"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.19384"
                        y3="-2.66068"
                        z3="-0.0122"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.96282"
                        y3="-2.05374"
                        z3="-1.65242"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.29875"
                        y3="2.23645"
                        z3="1.47557"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.02348"
                        y3="1.28971"
                        z3="-0.0885"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.89816"
                        y3="1.05413"
                        z3="1.66312"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.40657"
                        y3="-2.39575"
                        z3="-0.94215"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.04018"
                        y3="-0.79061"
                        z3="-1.61891"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.45546"
                        y3="-0.61145"
                        z3="0.48133"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.15397"
                        y3="-1.40758"
                        z3="1.40486"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.79336"
                        y3="2.33999"
                        z3="1.64557"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.74857"
                        y3="0.1613"
                        z3="-0.20014"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.79248"
                        y3="0.39142"
                        z3="1.60137"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.9005"
                        y3="-1.27051"
                        z3="0.87419"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.6579"
                        y3="4.38822"
                        z3="-1.75442"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
               </bondArray>
               <formula concise="C19H24O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2008999999998</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/C19H24O4/c1-19(18(22)23-2)10-9-14-13-6-4-3-5-12(13)7-8-15(14)16(19)11-17(20)21/h7-8,16,20H,3-6,9-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,23,20,19,18,15,21,17,10,7,12,14,11,9,8,6,22,16,5,3,4,2,1/CRV:7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:47OO1OO1CCCC3C3CC3CCC3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s9;s6;s5;s11;s11;s1s2s5;s8;s14;s15;s18s19;s14s17;s3s4s12;s1;s6;s7;s7;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s3;/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-9551.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=000242693-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000242693</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 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 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="47">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000301 0.000085 0.074559 0.011536</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.533222e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2004.0723105184</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-3.991213"
                                 y3="-0.323174"
                                 z3="0.909443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.93442"
                                 y3="-1.661415"
                                 z3="-0.987657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.634032"
                                 y3="3.41147"
                                 z3="-1.948761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.718969"
                                 y3="3.295624"
                                 z3="0.364752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.807705"
                                 y3="-1.095389"
                                 z3="0.191456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.251611"
                                 y3="0.370465"
                                 z3="0.25263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.112111"
                                 y3="-1.839814"
                                 z3="-0.97638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.276992"
                                 y3="0.36438"
                                 z3="0.37376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.072273"
                                 y3="-0.678277"
                                 z3="-0.177803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.419458"
                                 y3="-1.918063"
                                 z3="-0.788554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.500527"
                                 y3="-0.6160"
                                 z3="-0.08783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.689662"
                                 y3="1.208298"
                                 z3="-0.98669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.56708"
                                 y3="-1.81274"
                                 z3="1.552346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.125608"
                                 y3="0.483794"
                                 z3="0.563742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.340585"
                                 y3="-1.763474"
                                 z3="-0.652273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.323672"
                                 y3="-1.081043"
                                 z3="-0.059484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.913882"
                                 y3="1.446383"
                                 z3="1.03109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.64413"
                                 y3="0.59325"
                                 z3="0.689267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.851833"
                                 y3="-1.457107"
                                 z3="-0.752931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.360281"
                                 y3="-0.762765"
                                 z3="0.527018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.315173"
                                 y3="1.501845"
                                 z3="1.123094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.670548"
                                 y3="2.704176"
                                 z3="-0.736343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.466352"
                                 y3="-0.260861"
                                 z3="0.779358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.679091"
                                 y3="0.864952"
                                 z3="1.144336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.35369"
                                 y3="-1.323348"
                                 z3="-1.923542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.529716"
                                 y3="-2.857818"
                                 z3="-1.074844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.879404"
                                 y3="-2.148524"
                                 z3="-1.76954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.669077"
                                 y3="-2.788269"
                                 z3="-0.144997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.062612"
                                 y3="0.997548"
                                 z3="-1.869546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.731469"
                                 y3="0.964205"
                                 z3="-1.281065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.492984"
                                 y3="-1.812232"
                                 z3="1.803242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.110473"
                                 y3="-1.298229"
                                 z3="2.362775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.913854"
                                 y3="-2.861762"
                                 z3="1.508864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.193842"
                                 y3="-2.660676"
                                 z3="-0.012201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.962821"
                                 y3="-2.053738"
                                 z3="-1.652424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.298747"
                                 y3="2.23645"
                                 z3="1.47557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.023475"
                                 y3="1.289713"
                                 z3="-0.088497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.898161"
                                 y3="1.054126"
                                 z3="1.663123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.406565"
                                 y3="-2.395748"
                                 z3="-0.942154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.040183"
                                 y3="-0.790605"
                                 z3="-1.618914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.455461"
                                 y3="-0.611445"
                                 z3="0.481326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.153974"
                                 y3="-1.407578"
                                 z3="1.404863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.793359"
                                 y3="2.339988"
                                 z3="1.645566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.748573"
                                 y3="0.161297"
                                 z3="-0.200135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.792475"
                                 y3="0.391419"
                                 z3="1.601374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.900502"
                                 y3="-1.270513"
                                 z3="0.874191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.657895"
                                 y3="4.388217"
                                 z3="-1.754421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C19H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24O4/c1-19(18(22)23-2)10-9-14-13-6-4-3-5-12(13)7-8-15(14)16(19)11-17(20)21/h7-8,16,20H,3-6,9-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,23,20,19,18,15,21,17,10,7,12,14,11,9,8,6,22,16,5,3,4,2,1/CRV:7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:47OO1OO1CCCC3C3CC3CCC3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s9;s6;s5;s11;s11;s1s2s5;s8;s14;s15;s18s19;s14s17;s3s4s12;s1;s6;s7;s7;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.322305 0.000000 5.260532 5.652404 0.000000 4.307607 5.595486 2.317968 0.000000 2.424774 2.496720 4.992241 4.395327 0.000000 2.901372 3.586685 3.773603 2.964380 1.568984 0.000000 3.761084 2.827964 5.365996 5.342250 1.549794 2.532836 0.000000 4.356290 4.867576 4.281457 3.546284 2.551494 1.533407 2.934443 0.000000 5.191059 5.166178 5.214059 4.886439 2.933361 2.585647 2.599697 1.422613 0.000000 4.988074 4.365978 5.828106 5.752001 2.568554 3.018923 1.545026 2.565310 1.528481 0.000000 6.574419 6.581119 6.064500 5.771462 4.343809 3.894556 3.916426 2.473523 1.432440 2.552887 0.000000 3.352292 3.643376 2.404712 2.486802 2.590161 1.558771 3.102363 2.535892 3.441184 3.776477 4.657649 0.000000 2.916942 3.475459 6.289245 5.246793 1.557085 2.560306 2.569472 3.086992 3.353596 3.072009 4.546184 3.948215 0.000000 7.170763 7.540077 6.126837 5.604990 5.193264 4.389724 5.072415 2.857440 2.473152 3.862754 1.422961 5.110340 5.317210 0.000000 7.633393 7.283447 7.294364 7.226887 5.259573 5.144007 4.465129 3.868605 2.558909 2.928387 1.530029 5.852064 5.380330 2.564200 0.000000 1.399570 1.253535 5.158190 4.680840 1.536663 2.549064 2.511460 3.904066 4.415943 3.904250 5.842804 2.961551 2.493791 6.665609 6.725283 0.000000 5.215945 6.102441 4.385538 3.285666 3.817411 2.540268 4.351284 1.417195 2.449631 3.856819 2.832463 3.302508 4.129015 2.456974 4.361855 5.053128 0.000000 8.686625 9.027021 7.369998 6.920778 6.687712 5.916084 6.467495 4.384498 3.889313 5.132105 2.580930 6.580580 6.716608 1.527628 3.008838 8.176170 3.841800 0.000000 9.069110 8.791762 8.197530 8.186153 6.735885 6.450054 5.980386 5.051378 3.901592 4.456422 2.584272 7.067544 6.829584 2.912143 1.545271 8.213475 5.207729 2.515361 0.000000 9.369628 9.460089 8.513174 8.161656 7.183541 6.713912 6.731426 5.209009 4.346369 5.241868 2.928783 7.475165 7.081107 2.559106 2.543878 8.709554 4.990480 1.542068 1.542368 0.000000 6.568626 7.315661 5.355295 4.479624 4.961018 3.841832 5.226926 2.451430 2.826670 4.352460 2.446622 4.536084 5.122755 1.416371 3.855607 6.313982 1.405403 2.537280 4.325449 3.841412 0.000000 4.154389 4.924090 1.404121 1.250826 3.913607 2.569004 4.584465 3.240353 4.390447 5.073061 5.370475 1.516803 5.064715 5.442741 6.714046 4.185551 3.374187 6.809077 7.736796 7.940297 4.559504 0.000000 1.482174 2.725933 5.967858 5.182988 3.798390 4.294189 4.953294 5.791497 6.621481 6.312482 8.021802 4.420491 4.267337 8.626864 9.048180 2.442833 6.609496 10.146895 10.499707 10.841198 7.986077 5.049448 0.000000 2.610120 4.001804 4.006748 2.552941 2.183451 1.105620 3.483484 2.161162 3.420469 3.985617 4.602245 2.158534 2.710914 4.854637 5.944205 2.817929 2.659774 6.345395 7.186414 7.251434 4.044778 2.630546 3.967872 0.000000 3.997834 2.765924 4.743177 5.167651 2.175158 2.759556 1.105538 3.284075 3.057616 2.187679 4.327259 2.720257 3.516651 5.432905 4.883242 2.722913 4.641459 6.817181 6.316386 7.169163 5.542947 4.210794 5.034733 3.782383 0.000000 4.052256 2.687300 6.330765 6.322428 2.187910 3.501620 1.104727 3.968023 3.510759 2.182746 4.716228 4.070215 2.827669 5.960149 5.009589 2.721427 5.378873 7.289604 6.541390 7.377484 6.214561 5.574064 5.067480 4.336599 1.762348 0.000000 5.850792 4.901175 6.104344 6.398866 3.489291 3.869845 2.165765 3.357279 2.175420 1.107699 2.793710 4.298978 4.139198 4.173576 2.730194 4.661508 4.557200 5.266519 4.158334 5.222333 4.873803 5.578391 7.094277 4.910968 2.385653 2.605678 0.000000 5.376508 4.813737 6.855264 6.555636 3.018856 3.718165 2.182520 3.219012 2.148420 1.110736 2.841871 4.716423 2.972041 4.152499 2.905940 4.343268 4.401748 5.285046 4.431368 5.153801 4.766840 5.999207 6.699680 4.530154 3.066073 2.388335 1.758593 0.000000 4.247798 4.011869 2.481898 3.271704 3.030392 2.220942 2.975033 2.688468 3.198143 3.444686 4.298140 1.103196 4.456630 4.870936 5.337897 3.565005 3.538597 6.267207 6.500217 7.077837 4.540886 2.136894 5.290861 3.079142 2.339701 3.964036 3.698540 4.506132 0.000000 2.835952 2.902940 2.763927 3.028099 2.695104 2.212403 3.252334 3.485552 4.287585 4.298648 5.594161 1.109775 4.134664 6.159501 6.686214 2.454792 4.343632 7.643250 7.977979 8.469239 5.615838 2.109449 3.636718 2.645736 2.746625 4.011807 4.792295 5.189935 1.769889 0.000000 3.905608 4.433435 6.531966 5.446328 2.200048 2.782818 2.847872 2.715497 2.767747 2.749756 3.737410 4.282448 1.103010 4.461200 4.552821 3.466580 3.632363 5.780763 5.935251 6.082010 4.396755 5.313576 5.309377 3.001387 3.856001 3.232869 3.842045 2.469548 4.659261 4.715121 0.000000 2.569064 3.831981 6.402937 5.024824 2.201690 2.823986 3.527038 3.524264 4.119314 4.088474 5.266139 4.204602 1.103083 5.816242 6.246679 2.717786 4.295696 7.211309 7.629323 7.711608 5.381781 5.081074 3.852955 2.519928 4.352685 3.819270 5.170918 4.029273 4.927590 4.333799 1.787050 0.000000 3.334540 3.428722 7.168466 6.265810 2.206106 3.530436 2.804212 4.061559 4.065637 3.407791 5.203810 4.779481 1.105708 6.122269 5.786698 2.760120 5.175372 7.457614 7.270715 7.634321 6.088888 6.006648 4.462859 3.751852 3.802882 2.612111 4.365654 3.067929 5.199283 4.805229 1.790822 1.792333 0.000000 7.611725 7.263756 7.995598 7.730156 5.244718 5.387022 4.488283 4.219946 2.908330 2.975131 2.160348 6.306124 5.082635 3.197508 1.111844 6.706375 4.811923 3.630899 2.178576 2.930236 4.403128 7.277933 9.021343 6.124794 5.110941 4.845624 2.950790 2.531473 5.911830 7.061097 4.196234 5.969299 5.333163 0.000000 7.610296 6.940300 7.147543 7.389440 5.203484 5.221822 4.136166 4.143235 2.764158 2.689493 2.174571 5.720986 5.554155 3.372975 1.107818 6.557712 4.863152 3.913676 2.175643 3.487749 4.556876 6.704108 8.954269 6.155320 4.386256 4.600330 2.088858 2.841326 5.055848 6.455294 4.893112 6.513903 5.867589 1.764108 0.000000 5.027517 6.259436 4.103943 2.535142 4.145750 2.716817 4.961704 2.172350 3.439130 4.732949 3.927916 3.327701 4.459052 3.448822 5.457095 5.146268 1.095518 4.711765 6.272095 5.959376 2.174824 2.998241 6.321206 2.429520 5.191982 5.983265 5.485973 5.292559 3.818112 4.289505 4.138361 4.368687 5.557740 5.880211 5.940316 0.000000 9.212051 9.474256 7.230825 7.049090 7.241002 6.351227 6.944616 4.857883 4.415083 5.654810 3.161805 6.773447 7.466793 2.162596 3.531560 8.677338 4.262250 1.110802 2.831246 2.169093 2.974534 6.872434 10.639263 6.828227 7.131880 7.817877 5.640984 5.966063 6.348067 7.852855 6.605457 7.974923 8.240925 4.354188 4.227390 5.066130 0.000000 9.026957 9.613287 7.827664 7.106088 7.194085 6.346383 7.173927 4.847000 4.585591 5.907911 3.406436 7.102443 7.073227 2.162374 3.965598 8.667460 4.053124 1.106948 3.485076 2.192118 2.676548 7.185265 10.484911 6.600392 7.589611 8.007332 6.179850 5.993200 6.929197 8.178483 6.107380 7.425903 7.858850 4.417145 4.939353 4.752649 1.771829 0.000000 9.800113 9.369915 9.181887 9.212652 7.417661 7.308266 6.542429 5.971805 4.724408 5.012286 3.513179 7.959119 7.429277 3.970170 2.179925 8.872688 6.232164 3.489549 1.106607 2.197099 5.386389 8.725658 11.213459 8.074164 6.914782 6.952921 4.608782 4.820096 7.363747 8.810888 6.533174 8.284501 7.733899 2.414776 2.567750 7.307014 3.802382 4.352881 0.000000 9.390271 9.038822 7.893756 8.143607 7.089704 6.666141 6.274106 5.290815 4.223000 4.828225 2.970616 7.048839 7.399836 3.170753 2.183919 8.512946 5.390083 2.720223 1.108886 2.169853 4.494398 7.617502 10.789792 7.451514 6.423257 6.908904 4.379351 5.026894 6.364308 7.974464 6.585652 8.200208 7.901349 3.080206 2.431473 6.420289 2.582669 3.767621 1.780091 0.000000 10.459416 10.545614 9.355697 9.060910 8.282399 7.772735 7.803970 6.255980 5.423802 6.305012 3.995680 8.474052 8.182381 3.506317 3.509226 9.805327 5.936834 2.185280 2.193207 1.106528 4.692531 8.860479 11.930690 8.293990 8.202014 8.439841 6.206563 6.213943 8.039706 9.486220 7.174276 8.796974 8.727267 3.883436 4.339543 6.855958 2.447383 2.568259 2.512014 2.538921 0.000000 9.222571 9.401462 8.974800 8.392812 7.073528 6.746895 6.717214 5.290365 4.438130 5.242835 3.145713 7.706989 6.734870 2.898110 2.765294 8.609380 5.124761 2.185253 2.179408 1.108584 4.074669 8.250175 10.700352 7.205765 7.309929 7.274878 5.375666 4.941930 7.426461 8.661396 5.675437 7.328147 7.216624 2.724049 3.816501 6.071011 3.085860 2.488398 2.559057 3.088176 1.783428 0.000000 7.325621 8.258820 5.802504 4.786944 5.923347 4.709679 6.292697 3.442763 3.923867 5.448976 3.439226 5.320430 6.022231 2.173980 4.734757 7.213093 2.169918 2.718631 4.940449 4.179392 1.097325 5.072730 8.702733 4.736008 6.584571 7.287441 5.955914 5.832470 5.387640 6.401693 5.297721 6.148055 7.016747 5.283485 5.496388 2.502540 3.013879 2.466565 5.996027 5.050313 4.845349 4.435616 0.000000 2.134055 2.689539 5.527275 5.136225 4.154882 4.524535 5.109186 6.056239 6.872359 6.535639 8.286402 4.264931 4.944987 8.912833 9.301718 2.728248 6.896062 10.439631 10.737477 11.170912 8.280821 4.835705 1.103301 4.343203 4.948666 5.261076 7.192245 7.063230 5.044252 3.303935 5.960667 4.683428 5.173455 9.379000 9.105158 6.609412 10.831565 10.845359 11.468486 10.923200 12.247447 11.131169 9.006548 0.000000 2.057658 3.790723 6.246344 5.153357 4.480721 4.736982 5.790425 6.192431 7.171784 7.045110 8.523039 4.919191 4.765992 8.978720 9.650662 3.319877 6.812738 10.478330 11.057174 11.263674 8.197302 5.272954 1.098879 4.165699 5.921847 5.990893 7.894830 7.410255 5.897990 4.243383 5.742946 4.122109 5.063146 9.626671 9.655113 6.365764 10.983960 10.711335 11.817628 11.362830 12.339861 11.095033 8.804284 1.816678 0.000000 2.131684 2.735829 6.934896 6.212435 4.153045 4.969038 5.165017 6.409738 7.076512 6.567034 8.481224 5.228628 4.419553 9.200252 9.379275 2.747308 7.337709 10.709672 10.876353 11.277569 8.674401 6.023660 1.103121 4.738512 5.338876 5.042028 7.329894 6.819215 6.006444 4.436425 5.513424 4.071974 4.339153 9.242583 9.249633 7.147806 11.261208 11.074181 11.507173 11.231406 12.379763 11.068055 9.445314 1.796480 1.817273 0.000000 5.893874 6.509112 0.996179 2.385033 5.820551 4.509507 6.300127 4.946130 5.967320 6.709505 6.716561 3.271438 7.028145 6.595476 8.002677 5.963257 4.798697 7.751703 8.806098 8.999576 5.691793 1.967902 6.522140 4.562525 5.722160 7.278961 7.011925 7.714078 3.444452 3.619459 7.242897 7.035041 7.954668 8.732787 7.928443 4.346423 7.550943 8.110342 9.827948 8.467751 9.788857 9.485456 5.963960 6.084103 6.658116 7.545233 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H24O4</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="3.858385"
                                 y3="-0.638755"
                                 z3="-0.960527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.733687"
                                 y3="-1.910121"
                                 z3="0.978849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.840395"
                                 y3="3.350117"
                                 z3="1.812525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.875993"
                                 y3="3.157412"
                                 z3="-0.497145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.635606"
                                 y3="-1.22026"
                                 z3="-0.185522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.190912"
                                 y3="0.281097"
                                 z3="-0.284943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.9062"
                                 y3="-1.873518"
                                 z3="1.015762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.335657"
                                 y3="0.387636"
                                 z3="-0.382783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.197733"
                                 y3="-0.57412"
                                 z3="0.213603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.629943"
                                 y3="-1.840715"
                                 z3="0.853608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.618545"
                                 y3="-0.406132"
                                 z3="0.143213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.71257"
                                 y3="1.120697"
                                 z3="0.920342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.317766"
                                 y3="-1.958525"
                                 z3="-1.51911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.169978"
                                 y3="0.717583"
                                 z3="-0.533549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.532961"
                                 y3="-1.468551"
                                 z3="0.756483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.152465"
                                 y3="-1.313632"
                                 z3="0.041976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.900308"
                                 y3="1.494342"
                                 z3="-1.064556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.67784"
                                 y3="0.938372"
                                 z3="-0.639612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.014746"
                                 y3="-1.045147"
                                 z3="0.870085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.491494"
                                 y3="-0.35362"
                                 z3="-0.423514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.294789"
                                 y3="1.653425"
                                 z3="-1.137165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.802209"
                                 y3="2.605331"
                                 z3="0.622823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.336057"
                                 y3="-0.684913"
                                 z3="-0.854722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.638934"
                                 y3="0.714109"
                                 z3="-1.198274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.202596"
                                 y3="-1.348193"
                                 z3="1.942258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.247322"
                                 y3="-2.916855"
                                 z3="1.14028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.088822"
                                 y3="-2.005387"
                                 z3="1.848248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.955799"
                                 y3="-2.708687"
                                 z3="0.241909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.08687"
                                 y3="0.985381"
                                 z3="1.818802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.737921"
                                 y3="0.807163"
                                 z3="1.206615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.242571"
                                 y3="-1.883968"
                                 z3="-1.753691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.884283"
                                 y3="-1.51189"
                                 z3="-2.353597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.584968"
                                 y3="-3.029068"
                                 z3="-1.447485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.465628"
                                 y3="-2.393481"
                                 z3="0.143157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.16084"
                                 y3="-1.755979"
                                 z3="1.759564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.23506"
                                 y3="2.221343"
                                 z3="-1.543173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.989846"
                                 y3="1.68515"
                                 z3="0.121214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.913248"
                                 y3="1.387228"
                                 z3="-1.623708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.635452"
                                 y3="-1.932628"
                                 z3="1.097423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.137059"
                                 y3="-0.340062"
                                 z3="1.717152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.571141"
                                 y3="-0.11808"
                                 z3="-0.366174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.349846"
                                 y3="-1.038818"
                                 z3="-1.283397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.717294"
                                 y3="2.509143"
                                 z3="-1.678791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.666409"
                                 y3="-0.255681"
                                 z3="0.106476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.696169"
                                 y3="-0.084796"
                                 z3="-1.701902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.690936"
                                 y3="-1.7271"
                                 z3="-0.923896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.934622"
                                 y3="4.315812"
                                 z3="1.586855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C19H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24O4/c1-19(18(22)23-2)10-9-14-13-6-4-3-5-12(13)7-8-15(14)16(19)11-17(20)21/h7-8,16,20H,3-6,9-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,23,20,19,18,15,21,17,10,7,12,14,11,9,8,6,22,16,5,3,4,2,1/CRV:7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:47OO1OO1CCCC3C3CC3CCC3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s9;s6;s5;s11;s11;s1s2s5;s8;s14;s15;s18s19;s14s17;s3s4s12;s1;s6;s7;s7;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4368064 0.1597866 0.1335228</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= 17391 NPrTT= 88126 LenC2= 15215 LenP2D= 47932.</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= 278 RedAO= T EigKep= 3.15D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 268 268 268 268 268 MxSgAt= 47 MxSgA2= 47.</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">-1037.51706217633</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.47274942682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044312749516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.80933249351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.336583066695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.78688905249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022443441027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1037.97912395188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192234899397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01381619411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034692242230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01434279956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000526605441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01472371816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000380918601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01474989275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026174591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01475151180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001619050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01496066342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209151626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01496129543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000632003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01496109810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000197331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01496140921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01496141866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01496142074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01496142091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01496142092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.01496142093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1038.01496142</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.032867169587e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.429277802070e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.354323360545e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=763115347.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      254296 IEndB=      254296 NGot=   939524096 MDV=   187267430</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267430 LenY=   187189705</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=  38781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523344 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=762874817.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.19D+02 7.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 8.17D+01 2.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.10D-01 4.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 9.68D-05 7.39D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 9.22D-09 8.65D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 9.32D-13 7.48D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 8.73D-16 1.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 656 with 144 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 210.62 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">265.866 -0.153 200.686 0.137 -20.196 165.322</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">391.892 -2.054 360.422 2.050 -74.311 335.403</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">PT5998.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-16T20:15:17.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.81115 -18.80836 -18.76882 -18.76248 -10.04020 -10.02589 -9.95203 -9.93082 -9.91804 -9.91476 -9.90401 -9.90210 -9.90155 -9.90070 -9.89858 -9.89502 -9.89417 -9.89230 -9.89107 -9.88993 -9.88905 -9.88744 -9.88702 -1.01754 -1.00943 -0.93718 -0.93075 -0.79164 -0.76528 -0.72755 -0.71578 -0.70028 -0.67165 -0.66666 -0.65005 -0.63621 -0.61405 -0.57995 -0.56255 -0.55324 -0.54403 -0.52518 -0.51272 -0.48626 -0.46499 -0.45851 -0.44525 -0.44097 -0.42552 -0.42077 -0.41752 -0.41184 -0.40898 -0.40209 -0.39839 -0.38754 -0.37938 -0.37841 -0.37454 -0.36592 -0.36287 -0.35436 -0.34925 -0.33981 -0.33784 -0.33327 -0.33183 -0.32917 -0.32005 -0.31723 -0.31205 -0.30698 -0.29216 -0.28792 -0.28305 -0.28026 -0.27855 -0.27687 -0.26277 -0.25910 -0.25750 -0.23520 -0.22630 -0.20285 -0.19879</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.05890 -0.04403 -0.02675 -0.02221 0.03551 0.03795 0.07399 0.07961 0.08514 0.10139 0.10458 0.10618 0.10956 0.11252 0.11734 0.11835 0.12813 0.13005 0.13316 0.13731 0.14114 0.14205 0.15492 0.15831 0.16456 0.16784 0.16898 0.17103 0.17373 0.17889 0.18059 0.18624 0.18736 0.19027 0.19280 0.19696 0.19927 0.20524 0.21395 0.22195 0.22552 0.23274 0.23802 0.24127 0.24439 0.24702 0.25339 0.25550 0.26454 0.26957 0.27589 0.28148 0.28342 0.28987 0.29507 0.29943 0.30488 0.31109 0.31823 0.32763 0.33781 0.34378 0.34913 0.35361 0.35732 0.36308 0.37297 0.37845 0.38145 0.38717 0.39297 0.39416 0.39633 0.40727 0.41242 0.42170 0.42396 0.43346 0.44396 0.45357 0.46021 0.46254 0.47208 0.47527 0.48630 0.49263 0.49660 0.50507 0.50959 0.51660 0.52383 0.52754 0.53792 0.55066 0.56009 0.56452 0.57817 0.60120 0.60307 0.61204 0.61278 0.62942 0.63626 0.64618 0.65726 0.67043 0.69011 0.69269 0.70632 0.73805 0.74399 0.75835 0.76421 0.78178 0.81365 0.81845 0.83234 0.84728 0.84996 0.86873 0.87251 0.88420 0.89298 0.90262 0.91908 0.92178 0.92445 0.96266 0.96429 0.97685 0.98068 1.00129 1.01222 1.02597 1.03904 1.04562 1.05027 1.05342 1.06817 1.07884 1.09614 1.10436 1.11945 1.12778 1.14041 1.15927 1.16848 1.17108 1.18186 1.19545 1.21240 1.23115 1.24324 1.24686 1.25732 1.27762 1.29447 1.32195 1.34332 1.38379 1.40069 1.43962 1.45866 1.46922 1.51231 1.56193 1.62350 1.70936 1.72346 1.77179 22.33992 22.41988 22.47463 22.50960 22.54870 22.58437 22.61947 22.62010 22.64457 22.65421 22.66546 22.67158 22.69129 22.69414 22.72725 22.74166 22.74553 22.79907 22.86820 41.45917 41.52531 41.53703 41.56532</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.272977 -0.216873 -0.411185 -0.241032 0.236626 -0.290980 -0.526328 0.335945 0.105370 -0.526904 0.087759 -0.564744 -0.775847 0.319522 -0.494604 0.124579 -0.483491 -0.544072 -0.429341 -0.408982 -0.450866 0.177965 -0.503180 0.288840 0.235928 0.237734 0.220281 0.226720 0.274080 0.273419 0.250380 0.244439 0.217890 0.212619 0.214477 0.274005 0.215242 0.222382 0.208277 0.202850 0.205827 0.202845 0.231987 0.239093 0.236226 0.241179 0.376921</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.272977 -0.216873 -0.034264 -0.241032 0.236626 -0.002141 -0.052666 0.335945 0.105370 -0.079903 0.087759 -0.017245 -0.063138 0.319522 -0.067508 0.124579 -0.209486 -0.106448 -0.018215 -0.000309 -0.218879 0.177965 0.213319</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">-2.71912953e-01 -9.10055182e-02 -2.44590054e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.65865796e+02 -1.53268700e-01 2.00685814e+02 1.37450896e-01 -2.01957968e+01 1.65322017e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2889 -4.4660 -0.0006 -0.0001 0.0004 8.5845 26.0170 33.6170 40.8565</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">25.9938 33.5903 40.8137 47.9222 59.5785 85.7545 96.6031 103.1178 114.0047 126.2190 142.4934 178.2462 182.3455 197.0876 218.9420 233.4476 249.2313 274.8675 284.9648 300.2761 307.4857 319.5512 354.7050 390.3306 404.3274 431.7051 437.7657 462.3356 478.0205 494.0307 498.8842 517.9121 546.4819 572.3037 602.0008 608.1696 643.1800 655.9566 679.9100 714.6990 725.9146 751.6010 763.9096 814.7248 824.4019 841.4459 845.1342 858.1908 879.1872 885.8968 908.5846 923.1165 936.0412 953.4772 963.8134 970.6425 975.1755 986.7345 1031.3810 1037.8629 1069.3414 1070.3393 1080.6888 1096.2589 1102.9131 1104.0295 1113.5398 1132.6694 1147.0735 1156.0751 1171.2553 1185.0166 1186.7803 1195.4062 1214.7829 1224.0874 1230.6202 1241.9934 1250.3771 1254.5036 1258.2380 1269.2244 1297.0637 1307.2246 1321.4733 1332.7825 1335.7226 1345.2681 1352.8515 1357.3122 1363.7312 1380.5078 1387.2978 1420.4435 1422.6587 1429.8316 1443.9505 1452.3173 1456.3250 1462.5437 1464.6752 1467.9575 1471.3182 1473.2381 1479.6802 1484.5573 1486.4367 1587.1735 1605.4155 1621.0710 1663.7181 2944.5224 2953.5288 2953.7148 2974.1001 2974.7167 2977.7887 2987.5841 2998.3571 3002.3214 3004.9037 3013.8472 3019.8392 3024.2400 3037.4677 3045.9333 3060.4051 3070.0427 3083.8232 3099.6932 3103.0178 3112.3961 3145.2757 3148.5528 3507.9007</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">6.2648 6.4702 4.3001 5.8135 5.2019 3.6848 2.2330 1.2096 2.8260 3.1900 3.2166 3.2824 3.2330 4.1131 1.6886 4.1268 1.7383 2.4981 2.7358 1.8422 3.3577 4.0372 3.7388 3.6568 3.2151 3.9474 3.8938 2.7828 2.8252 3.0837 3.5633 2.6517 3.9931 3.8715 2.9933 3.0549 1.7686 2.8068 3.5458 3.8533 3.6717 3.3154 3.4900 3.1509 1.7117 1.7820 2.4276 2.7664 2.5517 2.7542 1.4894 2.6473 2.5848 1.9445 2.0750 1.7058 2.6544 2.2856 2.1184 3.2012 2.3441 2.4619 1.8939 1.8831 2.0530 2.3280 1.2684 1.1741 1.4670 1.6777 1.7924 1.4610 2.7361 1.4149 2.1836 1.6714 1.5417 1.9476 1.4440 1.4545 1.7658 1.2705 1.5433 1.6118 1.5554 1.5365 1.7235 1.4272 1.5752 1.8384 1.6570 2.3523 1.2878 1.9649 1.5234 1.0952 1.1759 1.0504 1.1062 1.1185 1.0545 1.0937 1.0658 1.1286 1.2420 1.7765 1.0637 7.1350 6.7874 10.1663 8.1569 1.0655 1.0654 1.0651 1.0650 1.0667 1.0620 1.0360 1.0800 1.0297 1.0900 1.0750 1.0944 1.0841 1.0981 1.1042 1.1010 1.0925 1.0986 1.1002 1.1044 1.0881 1.0955 1.1046 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0025 0.0043 0.0042 0.0079 0.0109 0.0160 0.0123 0.0076 0.0216 0.0299 0.0385 0.0614 0.0633 0.0941 0.0477 0.1325 0.0636 0.1112 0.1309 0.0979 0.1870 0.2429 0.2772 0.3283 0.3097 0.4334 0.4397 0.3505 0.3804 0.4434 0.5225 0.4191 0.7026 0.7471 0.6391 0.6657 0.4311 0.7116 0.9658 1.1597 1.1400 1.1035 1.1999 1.2323 0.6854 0.7434 1.0216 1.2004 1.1621 1.2735 0.7244 1.3291 1.3343 1.0415 1.1357 0.9469 1.4873 1.3112 1.3277 2.0316 1.5793 1.6618 1.3032 1.3334 1.4714 1.6718 0.9266 0.8875 1.1373 1.3211 1.4487 1.2088 2.2705 1.1913 1.8985 1.4756 1.3756 1.7700 1.3302 1.3487 1.6471 1.2059 1.5298 1.6227 1.6003 1.6081 1.8117 1.5218 1.6986 1.9955 1.8157 2.6414 1.4603 2.3359 1.8167 1.3192 1.4446 1.3054 1.3823 1.4096 1.3328 1.3886 1.3594 1.4433 1.6022 2.3068 1.3847 10.5899 10.3069 15.7405 13.3026 5.4428 5.4760 5.4750 5.5500 5.5615 5.5481 5.4480 5.7206 5.4685 5.7987 5.7533 5.8802 5.8420 5.9693 6.0360 6.0758 6.0669 6.1556 6.2279 6.2652 6.2105 6.3855 6.4520 7.7131</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.4779 1.1261 0.0166 0.7396 1.6395 0.3442 0.1302 0.1204 0.8740 0.6077 2.6390 0.3728 2.0765 5.3974 0.2503 2.6186 1.6527 7.7275 4.5445 0.1323 2.2527 12.8168 4.1558 0.8253 5.6594 2.3102 2.7456 10.2802 1.3282 0.4233 9.1467 23.1642 6.2989 20.6631 5.2094 12.8294 78.8240 40.4990 1.3262 1.4259 6.2856 3.6203 5.6618 7.4032 14.0216 7.7593 13.9522 8.9981 4.0211 0.4855 4.9489 12.5655 14.1901 2.8804 14.0481 3.1411 14.3897 16.8196 45.4896 107.9604 145.6828 138.8765 2.5734 29.9667 17.7747 40.1609 0.0883 1.3045 23.8833 2.3123 7.5834 7.7893 89.3418 10.4512 0.8312 4.8760 5.4245 7.1504 0.3667 6.2715 3.8778 2.5611 32.9190 6.1132 3.2747 1.1291 0.7068 1.6707 2.2108 4.0660 32.5611 2.9127 21.6531 12.6735 15.9793 17.7541 3.0647 13.8064 12.4887 2.7602 9.9254 10.0514 11.5543 15.1359 4.2282 15.1065 16.6635 3.3829 0.8889 157.7295 169.7678 28.2479 38.9111 20.3200 34.4780 16.4119 33.4186 22.9133 12.1462 38.9828 47.0836 29.8127 34.0808 1.7166 77.1563 66.6103 25.6921 11.0861 22.6504 16.3497 26.4635 16.3733 8.1358 13.1380 23.1021</array>
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         </module>
      </module>
   </module>
</module>
