<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182125</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.57596"
                        y3="-1.39535"
                        z3="0.3030"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.81261"
                        y3="-1.09514"
                        z3="0.38155"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.01631"
                        y3="1.93818"
                        z3="0.27316"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.07799"
                        y3="2.99593"
                        z3="-0.8508"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.18328"
                        y3="1.01173"
                        z3="0.24227"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.30397"
                        y3="1.13943"
                        z3="0.22078"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.20141"
                        y3="3.99794"
                        z3="-0.59992"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.20412"
                        y3="1.16906"
                        z3="1.19997"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.82133"
                        y3="0.62266"
                        z3="1.42839"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.30504"
                        y3="0.01115"
                        z3="-0.72848"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.98476"
                        y3="0.88426"
                        z3="-0.97267"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.32378"
                        y3="0.34651"
                        z3="1.19021"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9938"
                        y3="-0.11877"
                        z3="1.44462"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.42121"
                        y3="-0.83221"
                        z3="-0.76216"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.1721"
                        y3="0.14014"
                        z3="-0.98695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.42107"
                        y3="-0.65449"
                        z3="0.20076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.66551"
                        y3="-0.35299"
                        z3="0.22447"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.78619"
                        y3="-2.47989"
                        z3="-0.65636"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.60124"
                        y3="-1.40682"
                        z3="-0.81103"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.12153"
                        y3="-3.06052"
                        z3="-0.23315"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.75977"
                        y3="-2.21284"
                        z3="-0.25678"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.0108"
                        y3="2.49895"
                        z3="1.24755"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.88885"
                        y3="3.53178"
                        z3="-0.92786"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.23692"
                        y3="2.49808"
                        z3="-1.82694"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.04399"
                        y3="4.56463"
                        z3="0.32421"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.17379"
                        y3="3.49503"
                        z3="-0.51546"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.27661"
                        y3="4.72053"
                        z3="-1.42001"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.11898"
                        y3="1.94594"
                        z3="1.95976"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.28908"
                        y3="0.80344"
                        z3="2.36305"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.51708"
                        y3="-0.12354"
                        z3="-1.47014"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.59849"
                        y3="1.26387"
                        z3="-1.91865"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.12031"
                        y3="0.45321"
                        z3="1.92193"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.40498"
                        y3="-0.5235"
                        z3="2.36613"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.4901"
                        y3="-1.60134"
                        z3="-1.5221"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.68077"
                        y3="-0.03869"
                        z3="-1.92659"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.95578"
                        y3="-3.19969"
                        z3="-0.55713"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.80965"
                        y3="-2.0478"
                        z3="-1.67126"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.92249"
                        y3="-0.45856"
                        z3="-1.27465"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.96937"
                        y3="-1.98694"
                        z3="-1.50495"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.41547"
                        y3="-3.89849"
                        z3="-0.87424"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.91566"
                        y3="-2.30172"
                        z3="-0.27412"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.08739"
                        y3="-3.41869"
                        z3="0.80554"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.44786"
                        y3="-2.52373"
                        z3="-1.05022"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.40428"
                        y3="-3.11447"
                        z3="0.26194"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.32912"
                        y3="-1.63306"
                        z3="0.48349"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C 19 H 24 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H24O2/c1-4-19(15-7-11-17(12-8-15)20-5-2)16-9-13-18(14-10-16)21-6-3/h7-14,19H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,20,21,4,18,19,8,10,9,11,12,14,13,15,5,6,16,17,3,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45OOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s1;s2;s18;s19;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5727.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=000182125.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000182125</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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="45">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="45">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="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">16 18 17 19 4 5 6 22 7 23 24 8 10 9 11 25 26 27 12 28 13 29 14 30 15 31 16 32 17 33 16 34 17 35 20 36 37 21 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.3759 1.4631 1.3752 1.4633 1.5463 1.516 1.5162 1.1242 1.5261 1.1081 1.1072 1.4086 1.3994 1.4117 1.3975 1.0954 1.098 1.0956 1.3894 1.09 1.3873 1.0907 1.3994 1.0904 1.4013 1.09 1.4108 1.0869 1.4124 1.0872 1.3995 1.0834 1.3979 1.0833 1.5164 1.1034 1.1033 1.5163 1.1033 1.1033 1.0953 1.0991 1.0992 1.0953 1.0993 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">16 17 4 4 4 5 5 6 3 3 3 7 7 23 3 3 8 3 3 9 4 4 4 25 25 26 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 1 1 12 2 2 13 1 1 1 20 20 36 2 2 2 21 21 38 18 18 18 40 40 41 19 19 19 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">18 19 5 6 22 6 22 22 7 23 24 23 24 24 8 10 10 9 11 11 25 26 27 26 27 27 12 28 28 13 29 29 14 30 30 15 31 31 16 32 32 17 33 33 16 34 34 17 35 35 12 14 14 13 15 15 20 36 37 36 37 37 21 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">118.0993 118.1237 110.7913 112.771 106.7669 110.449 108.5787 107.2704 111.9952 109.1557 109.9986 109.6466 109.5413 106.3421 119.43 121.3276 119.2386 118.3281 122.6453 119.0223 111.8741 111.3358 111.1316 107.4173 107.4662 107.3903 120.8738 119.7982 119.328 121.021 119.573 119.4051 121.132 119.8182 119.0485 121.2277 120.326 118.4462 118.7213 121.8541 119.4245 118.7148 121.9033 119.3818 118.4749 119.6987 121.8261 118.5255 119.626 121.8485 112.8178 125.6228 121.5593 112.7993 125.7152 121.4855 103.1415 108.4481 108.4156 112.8206 112.8277 110.7448 103.1261 108.4404 108.416 112.8306 112.8282 110.7544 111.4652 111.1925 111.1701 108.2074 108.1875 106.4161 111.4744 111.1869 111.1945 108.1912 108.1897 106.4001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">18 18 16 16 16 19 19 17 17 17 5 5 5 6 6 6 22 22 22 4 4 6 6 22 22 4 4 5 5 22 22 3 3 3 23 23 23 24 24 24 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 5 5 28 28 6 6 29 29 5 5 30 30 6 6 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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="106">16 16 18 18 18 17 17 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">12 14 20 36 37 13 15 21 38 39 7 23 24 7 23 24 7 23 24 8 10 8 10 8 10 9 11 9 11 9 11 25 26 27 25 26 27 25 26 27 12 28 12 28 14 30 14 30 13 29 13 29 15 31 15 31 16 32 16 32 17 33 17 33 16 34 16 34 17 35 17 35 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 13 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">179.1425 -0.961 -179.5014 -59.651 60.655 -179.9987 -0.0301 -179.8729 -60.0226 60.2908 -68.9861 169.4011 53.08 166.6338 45.021 -71.3001 49.0695 -72.5433 171.1356 104.1606 -75.1265 -130.1473 50.5655 -12.7861 167.9267 -151.1431 29.621 84.2893 -94.9466 -33.8759 146.8882 -61.7227 58.4826 178.1505 59.6077 179.813 -60.5191 175.9502 -63.8445 55.8233 -179.2727 0.6537 0.0294 179.9559 179.2866 -1.1389 -0.0019 179.5726 -179.8406 -0.195 -0.5764 179.0692 179.8902 -0.1091 0.6594 -179.34 -0.0484 -179.9409 -179.9752 0.1323 0.142 179.9969 -179.5041 0.3507 -0.0053 179.8022 -179.583 0.2245 -0.3045 179.7497 179.6949 -0.2509 179.9426 0.0413 -0.1623 179.9365 -179.8058 0.2242 0.3356 -179.6344 -179.9027 -0.0146 0.2941 -179.8178 179.8888 -0.1452 -0.1667 179.7993 -179.9792 -59.1451 59.2274 63.2262 -175.9397 -57.5672 -63.2198 57.6143 175.9869 -179.9224 -59.1065 59.2583 63.2965 -175.8876 -57.5228 -63.1713 57.6446 176.0094</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">242</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15225 NPrTT= 76758 LenC2= 12635 LenP2D= 39327.</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= 258 RedAO= T EigKep= 5.38D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 10 out of a maximum of 242</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="129">0.00063 0.00362 0.00420 0.00503 0.00550 0.00552 0.00820 0.00888 0.01431 0.01494 0.01764 0.01981 0.02010 0.02024 0.02031 0.02038 0.02064 0.02074 0.02092 0.02095 0.02096 0.02097 0.02099 0.02101 0.02118 0.02144 0.02153 0.02225 0.03513 0.04074 0.04815 0.05359 0.05453 0.05493 0.05521 0.05568 0.05630 0.05713 0.05729 0.05760 0.05766 0.05788 0.06623 0.08421 0.10822 0.11002 0.12292 0.13466 0.13569 0.15491 0.15650 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16023 0.16037 0.16058 0.16116 0.16189 0.18542 0.19235 0.21883 0.21967 0.22000 0.22321 0.22871 0.22976 0.23249 0.23638 0.24017 0.24706 0.25012 0.25024 0.25377 0.26360 0.28031 0.29715 0.29927 0.30481 0.30725 0.31095 0.31291 0.31784 0.32800 0.32895 0.33021 0.33310 0.33318 0.33321 0.33766 0.33767 0.33776 0.33921 0.33966 0.34048 0.34178 0.34210 0.34341 0.34466 0.34750 0.34808 0.34885 0.35076 0.35159 0.35338 0.35591 0.35872 0.36579 0.40954 0.41127 0.41405 0.41895 0.44304 0.45085 0.45242 0.45481 0.45659 0.45829 0.47009 0.49907 0.50265 0.52266</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.56591745D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00162238 0.00000092</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="232">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="232">2.65644 2.78731 2.65606 2.78690 2.94402 2.90464 2.90694 2.09975 2.91465 2.09457 2.09499 2.68269 2.67537 2.69068 2.67133 2.09185 2.08709 2.08896 2.66161 2.07355 2.65330 2.07309 2.66902 2.07270 2.67743 2.06912 2.67617 2.06831 2.68085 2.06834 2.68008 2.06780 2.67319 2.06790 2.88475 2.09740 2.09747 2.88497 2.09753 2.09757 2.08863 2.08513 2.08509 2.08867 2.08509 2.08500 2.05503 2.05501 1.94115 1.98046 1.85711 1.94395 1.86413 1.86956 1.97747 1.89733 1.90772 1.90642 1.90613 1.86545 2.11422 2.11313 2.05563 2.07589 2.15712 2.05014 1.93798 1.94299 1.93467 1.88031 1.88032 1.88508 2.12048 2.08392 2.07878 2.12475 2.07905 2.07935 2.12392 2.08284 2.07623 2.12524 2.09610 2.06183 2.09123 2.12093 2.07102 2.09146 2.12127 2.07045 2.08540 2.08331 2.11443 2.08656 2.08186 2.11476 2.01726 2.17622 2.08969 2.01475 2.18024 2.08819 1.86340 1.91144 1.91135 1.94192 1.94181 1.89366 1.86324 1.91146 1.91131 1.94181 1.94222 1.89354 1.92294 1.93059 1.93042 1.89450 1.89444 1.88996 1.92356 1.93040 1.92992 1.89454 1.89458 1.88987 3.13984 0.00316 3.14011 -1.03869 1.03590 3.14044 0.00025 -3.13358 -1.02941 1.04501 -1.09340 3.06689 1.03659 2.98180 0.85891 -1.17139 0.93036 -1.19252 3.06036 1.80288 -1.31621 -2.25238 0.91171 -0.21656 2.94753 -2.92819 0.22281 1.14848 -1.98370 -0.88402 2.26699 -1.04307 1.05190 -3.13251 1.07472 -3.11350 -1.01473 3.10923 -1.07899 1.01979 -3.11729 0.02532 0.00253 -3.13805 3.11458 -0.04850 -0.00525 3.11486 -3.13860 -0.00513 -0.00585 3.12763 3.13406 -0.01233 0.00175 3.13855 0.00157 -3.13882 -3.14104 0.00176 0.00510 -3.13731 -3.12837 0.01240 0.00383 3.13605 -3.11635 0.01587 0.00303 3.14131 -3.13386 0.00442 -3.14000 -0.00306 0.00041 3.13736 -3.14039 -0.00012 0.00199 -3.14092 3.13691 0.00042 0.00486 -3.13163 3.13629 -0.00385 -0.00193 3.14112 3.14135 -1.04711 1.04680 1.05657 -3.13188 -1.03797 -1.05723 1.03750 3.13141 -3.14061 -1.04556 1.04779 1.05794 -3.13020 -1.03685 -1.05592 1.03913 3.13248</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="232">2.65653 2.78741 2.65618 2.78700 2.94400 2.90461 2.90677 2.09978 2.91468 2.09457 2.09496 2.68263 2.67539 2.69056 2.67135 2.09183 2.08707 2.08894 2.66159 2.07354 2.65334 2.07311 2.66898 2.07270 2.67734 2.06908 2.67612 2.06831 2.68077 2.06834 2.68008 2.06778 2.67325 2.06788 2.88476 2.09738 2.09747 2.88499 2.09753 2.09755 2.08866 2.08509 2.08504 2.08871 2.08506 2.08495 2.05497 2.05502 1.94121 1.98051 1.85705 1.94372 1.86426 1.86961 1.97732 1.89732 1.90774 1.90651 1.90609 1.86554 2.11433 2.11308 2.05557 2.07592 2.15709 2.05014 1.93799 1.94291 1.93466 1.88034 1.88033 1.88514 2.12047 2.08394 2.07877 2.12474 2.07912 2.07930 2.12399 2.08286 2.07614 2.12526 2.09605 2.06186 2.09131 2.12084 2.07103 2.09150 2.12115 2.07053 2.08539 2.08321 2.11455 2.08656 2.08182 2.11480 2.01723 2.17631 2.08964 2.01474 2.18029 2.08815 1.86350 1.91140 1.91130 1.94197 1.94177 1.89365 1.86331 1.91141 1.91130 1.94178 1.94224 1.89353 1.92284 1.93060 1.93047 1.89446 1.89443 1.89007 1.92347 1.93042 1.92996 1.89449 1.89456 1.88998 3.13867 0.00175 3.14092 -1.03777 1.03673 3.14071 0.00066 -3.13387 -1.02971 1.04467 -1.09432 3.06597 1.03555 2.98110 0.85820 -1.17222 0.92961 -1.19329 3.05948 1.80311 -1.31593 -2.25221 0.91193 -0.21638 2.94776 -2.92729 0.22396 1.14945 -1.98248 -0.88311 2.26814 -1.04348 1.05147 -3.13293 1.07426 -3.11397 -1.01519 3.10891 -1.07932 1.01946 -3.11732 0.02536 0.00244 -3.13806 3.11453 -0.04865 -0.00525 3.11475 -3.13809 -0.00468 -0.00556 3.12785 3.13358 -0.01287 0.00151 3.13824 0.00170 -3.13874 -3.14098 0.00177 0.00499 -3.13733 -3.12842 0.01244 0.00388 3.13617 -3.11621 0.01608 0.00304 3.14134 -3.13378 0.00451 -3.14032 -0.00315 0.00015 3.13731 -3.14037 -0.00024 0.00193 -3.14112 3.13716 0.00043 0.00504 -3.13169 3.13630 -0.00369 -0.00193 3.14127 3.14152 -1.04706 1.04703 1.05670 -3.13188 -1.03779 -1.05709 1.03752 3.13160 -3.14047 -1.04553 1.04798 1.05810 -3.13015 -1.03663 -1.05573 1.03920 3.13272</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000058 0.000011 0.005754 0.001622</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">-9.518607e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">16 18 17 19 4 5 6 22 7 23 24 8 10 9 11 25 26 27 12 28 13 29 14 30 15 31 16 32 17 33 16 34 17 35 20 36 37 21 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4057 1.475 1.4055 1.4748 1.5579 1.5371 1.5383 1.1111 1.5424 1.1084 1.1086 1.4196 1.4157 1.4238 1.4136 1.107 1.1044 1.1054 1.4085 1.0973 1.4041 1.097 1.4124 1.0968 1.4168 1.0949 1.4162 1.0945 1.4186 1.0945 1.4182 1.0942 1.4146 1.0943 1.5265 1.1099 1.1099 1.5267 1.11 1.11 1.1053 1.1034 1.1034 1.1053 1.1034 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">16 17 4 4 4 5 5 6 3 3 3 7 7 23 3 3 8 3 3 9 4 4 4 25 25 26 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 1 1 12 2 2 13 1 1 1 20 20 36 2 2 2 21 21 38 18 18 18 40 40 41 19 19 19 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">18 19 5 6 22 6 22 22 7 23 24 23 24 24 8 10 10 9 11 11 25 26 27 26 27 27 12 28 28 13 29 29 14 30 30 15 31 31 16 32 32 17 33 33 16 34 34 17 35 35 12 14 14 13 15 15 20 36 37 36 37 37 21 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">117.7447 117.7434 111.2198 113.4718 106.4043 111.3799 106.8065 107.1179 113.3008 108.709 109.3042 109.23 109.2131 106.8827 121.1359 121.0733 117.7787 118.9395 123.5939 117.4646 111.0383 111.3251 110.8485 107.7339 107.7346 108.0074 121.4945 119.4 119.1055 121.7392 119.121 119.1381 121.6918 119.3377 118.9593 121.7675 120.0976 118.1343 119.8188 121.5202 118.6609 119.8321 121.5399 118.628 119.4849 119.3648 121.148 119.5509 119.282 121.1668 115.5805 124.6883 119.7306 115.4368 124.9185 119.6447 106.7649 109.5173 109.5124 111.2636 111.2577 108.4988 106.7557 109.5185 109.5097 111.2573 111.2813 108.492 110.1763 110.6148 110.6049 108.5471 108.5436 108.2869 110.2118 110.6037 110.5762 108.549 108.5513 108.2818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">18 18 16 16 16 19 19 17 17 17 5 5 5 6 6 6 22 22 22 4 4 6 6 22 22 4 4 5 5 22 22 3 3 3 23 23 23 24 24 24 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 5 5 28 28 6 6 29 29 5 5 30 30 6 6 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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="105">16 16 18 18 18 17 17 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">12 14 20 36 37 13 15 21 38 39 7 23 24 7 23 24 7 23 24 8 10 8 10 8 10 9 11 9 11 9 11 25 26 27 25 26 27 25 26 27 12 28 12 28 14 30 14 30 13 29 13 29 15 31 15 31 16 32 16 32 17 33 17 33 16 34 16 34 17 35 17 35 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 13 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">179.8997 0.1811 179.9152 -59.5123 59.3525 179.9341 0.0143 -179.5411 -58.9808 59.8749 -62.6474 175.7201 59.3925 170.8443 49.2118 -67.1158 53.3059 -68.3266 175.3458 103.2977 -75.4134 -129.0516 52.2373 -12.4079 168.881 -167.773 12.7663 65.8032 -113.6576 -50.6504 129.8888 -59.7633 60.2694 -179.4798 61.5768 -178.3905 -58.1397 178.146 -61.8213 58.4295 -178.6075 1.4506 0.1447 -179.7972 178.4525 -2.7787 -0.3006 178.4682 -179.8288 -0.2938 -0.335 179.2 179.5683 -0.7064 0.1001 179.8254 0.0897 -179.841 -179.9683 0.1011 0.2924 -179.7544 -179.2426 0.7107 0.2195 179.6826 -178.5539 0.9093 0.1734 179.9837 -179.5572 0.2531 -179.9088 -0.1753 0.0238 179.7573 -179.9314 -0.007 0.114 -179.9616 179.7318 0.0241 0.2785 -179.4292 179.6962 -0.2204 -0.1104 179.9729 179.9858 -59.995 59.9774 60.5372 -179.4436 -59.4712 -60.5748 59.4444 179.4168 -179.9436 -59.9062 60.0339 60.6155 -179.3472 -59.4071 -60.4998 59.5375</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.575964"
                                 y3="-1.395345"
                                 z3="0.302999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.812612"
                                 y3="-1.095139"
                                 z3="0.381554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.01631"
                                 y3="1.938176"
                                 z3="0.273164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.077989"
                                 y3="2.995926"
                                 z3="-0.850803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.183277"
                                 y3="1.011732"
                                 z3="0.242272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.30397"
                                 y3="1.139428"
                                 z3="0.22078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.201408"
                                 y3="3.997937"
                                 z3="-0.599917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.204115"
                                 y3="1.169059"
                                 z3="1.199974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.821331"
                                 y3="0.622658"
                                 z3="1.428386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.305037"
                                 y3="0.011149"
                                 z3="-0.728475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.984761"
                                 y3="0.884258"
                                 z3="-0.972665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.323784"
                                 y3="0.346511"
                                 z3="1.190208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.993804"
                                 y3="-0.118768"
                                 z3="1.444619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.421206"
                                 y3="-0.832213"
                                 z3="-0.762156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.172097"
                                 y3="0.140137"
                                 z3="-0.986952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.421069"
                                 y3="-0.654493"
                                 z3="0.200762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.665505"
                                 y3="-0.352994"
                                 z3="0.22447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.786187"
                                 y3="-2.479885"
                                 z3="-0.656355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.601244"
                                 y3="-1.406815"
                                 z3="-0.81103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.121527"
                                 y3="-3.060516"
                                 z3="-0.233145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.759769"
                                 y3="-2.212844"
                                 z3="-0.256777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.010802"
                                 y3="2.498954"
                                 z3="1.247553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.888849"
                                 y3="3.531779"
                                 z3="-0.92786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.236921"
                                 y3="2.498077"
                                 z3="-1.82694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.043987"
                                 y3="4.56463"
                                 z3="0.324206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.173791"
                                 y3="3.495026"
                                 z3="-0.515457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.276611"
                                 y3="4.72053"
                                 z3="-1.420005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.118982"
                                 y3="1.945936"
                                 z3="1.959762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.289083"
                                 y3="0.803439"
                                 z3="2.363045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.517084"
                                 y3="-0.12354"
                                 z3="-1.470138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.598489"
                                 y3="1.263873"
                                 z3="-1.918648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.120307"
                                 y3="0.453206"
                                 z3="1.92193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.404984"
                                 y3="-0.523496"
                                 z3="2.366127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.490097"
                                 y3="-1.601338"
                                 z3="-1.522098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.680769"
                                 y3="-0.038692"
                                 z3="-1.926588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.955781"
                                 y3="-3.199686"
                                 z3="-0.557127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.809654"
                                 y3="-2.047796"
                                 z3="-1.671255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.92249"
                                 y3="-0.458562"
                                 z3="-1.274652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.969371"
                                 y3="-1.986942"
                                 z3="-1.504951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.415472"
                                 y3="-3.898488"
                                 z3="-0.874235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.915657"
                                 y3="-2.301722"
                                 z3="-0.274122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.087389"
                                 y3="-3.418689"
                                 z3="0.80554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.447856"
                                 y3="-2.523727"
                                 z3="-1.050221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.404276"
                                 y3="-3.114472"
                                 z3="0.261936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.329122"
                                 y3="-1.633059"
                                 z3="0.483487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24O2/c1-4-19(15-7-11-17(12-8-15)20-5-2)16-9-13-18(14-10-16)21-6-3/h7-14,19H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,20,21,4,18,19,8,10,9,11,12,14,13,15,5,6,16,17,3,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45OOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s1;s2;s18;s19;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 9.393703 0.000000 5.674701 5.676025 0.000000 6.391111 6.494112 1.546295 0.000000 4.160292 6.356807 1.516002 2.520615 0.000000 6.403550 4.162896 1.516183 2.550429 2.490616 0.000000 6.425759 7.941734 2.547101 1.526119 3.102746 3.888642 0.000000 3.606439 7.418279 2.526026 3.473261 1.408565 3.642301 3.499654 0.000000 6.801780 3.604781 2.514603 3.799279 3.253600 1.411746 4.964219 4.068776 0.000000 3.706903 6.315193 2.542179 3.229474 1.399408 2.996834 3.990206 2.422398 3.847099 0.000000 7.061659 3.707919 2.556879 2.954476 3.395407 1.397462 4.470527 4.727383 2.420783 3.412436 0.000000 2.321456 8.302603 3.811902 4.660505 2.433695 4.794227 4.587149 1.389366 5.158022 2.805201 5.757416 0.000000 7.761078 2.321954 3.803787 4.940262 4.491289 2.436468 6.223117 5.360663 1.387324 4.818636 2.804905 6.339805 0.000000 2.468735 7.328392 3.832548 4.489228 2.437515 4.327871 4.984434 2.811080 4.991417 1.399367 4.733195 2.452705 5.890772 0.000000 8.003382 2.467794 3.844454 4.328640 4.608682 2.438667 5.844653 5.894487 2.809137 4.486444 1.401316 6.854129 2.451807 5.681640 0.000000 1.375898 8.247446 4.306129 5.060388 2.790294 5.054161 5.216616 2.409304 5.533618 2.405026 5.741749 1.410843 6.556278 1.399472 6.746254 0.000000 8.307495 1.375249 4.309113 5.136655 5.037210 2.793597 6.580050 6.141717 2.408794 5.074149 2.405998 7.090283 1.412377 6.184750 1.397917 7.093024 0.000000 1.463141 9.753549 6.591452 7.224226 5.097046 7.138544 7.403783 4.840232 7.591522 4.281221 7.567248 3.679257 8.397453 2.884294 8.384992 2.435211 8.759601 0.000000 10.238005 1.463331 6.599692 7.186056 7.279323 5.100446 8.690914 8.461849 4.839575 7.050827 4.284167 9.313175 3.680457 8.043150 2.885267 9.109986 2.435135 10.443856 0.000000 2.334311 11.126363 7.931980 8.578248 6.418375 8.543043 8.611844 5.940476 8.911535 5.734026 9.045443 4.632616 9.724095 4.351731 9.858187 3.642759 10.164944 1.516368 11.852934 0.000000 11.378950 2.334128 7.936375 8.616211 8.587137 6.421178 10.103063 9.690749 5.938688 8.379125 5.736309 10.503433 4.632752 9.297949 4.352133 10.309571 3.642130 11.555954 1.516265 12.909179 0.000000 6.090662 6.060102 1.124249 2.158231 2.155979 2.138892 2.670121 2.583939 2.613657 3.438792 3.381290 3.969353 3.973614 4.588057 4.533301 4.776792 4.747332 7.171109 7.123611 8.408664 8.367354 0.000000 7.460278 6.206356 2.177924 1.108085 3.466057 2.686083 2.166570 4.435826 3.858031 4.153038 2.865728 5.690204 4.835906 5.479813 4.089003 6.113432 4.912143 8.271629 6.827154 9.648127 8.241283 2.563224 0.000000 6.206663 6.579242 2.188162 1.107229 2.717802 2.900591 2.164579 3.846862 4.283777 2.921011 2.875773 4.822981 5.290422 4.122584 4.229287 4.918239 5.250316 6.844428 7.096790 8.250256 8.579735 3.084457 1.773201 0.000000 6.927959 8.144693 2.832860 2.185093 3.556571 4.153987 1.095411 3.693612 4.996839 4.680862 4.939669 4.872367 6.284369 5.674754 6.250651 5.736288 6.809720 8.036837 9.005888 9.177958 10.352309 2.496431 2.523946 3.090215 0.000000 5.509631 8.407382 2.800401 2.180354 2.778852 4.264470 1.097990 2.890285 5.290560 3.596875 4.931400 3.760974 6.603442 4.341321 6.328989 4.391717 7.032221 6.522578 9.196009 7.657640 10.604489 2.978726 3.090500 2.542707 1.767921 0.000000 7.159497 8.610822 3.504277 2.175993 4.065349 4.709126 1.095601 4.509712 5.873937 4.759968 5.055061 5.489642 7.061255 5.707523 6.399886 6.009697 7.271138 8.046506 9.231473 9.242647 10.677461 3.702526 2.518840 2.487137 1.766548 1.767767 0.000000 4.466070 7.732133 2.721056 3.628692 2.167499 3.923151 3.406553 1.089983 4.190405 3.410649 5.154318 2.145209 5.537956 3.901063 6.319775 3.398785 6.461935 5.791886 8.861158 6.774494 10.051901 2.312801 4.460976 4.264519 3.269284 2.920512 4.453177 0.000000 6.593726 4.466113 2.697254 4.123676 3.263990 2.168504 5.018616 3.699844 1.090668 4.112746 3.408440 4.781514 2.144772 5.119422 3.899768 5.383917 3.399738 7.536969 5.792643 8.751428 6.774204 2.398561 4.293493 4.770373 4.873052 5.246133 6.019789 3.617021 0.000000 4.608255 5.725245 2.752142 3.210522 2.159862 2.787567 4.267570 3.412680 3.798215 1.090447 2.742693 3.895633 4.563131 2.151543 3.730020 3.392189 4.518672 4.943667 6.286108 6.447151 7.667465 3.813395 3.953741 2.660578 5.047399 4.092690 4.903510 4.314281 4.337605 0.000000 7.080327 4.602874 2.786039 2.636452 3.531483 2.163188 4.129598 4.918800 3.415180 3.378800 1.090045 5.893667 3.894890 4.678568 2.146411 5.776503 3.388181 7.508209 4.937757 9.007769 6.441132 3.751134 2.574616 2.213685 4.786238 4.601857 4.523640 5.415428 4.317479 2.569382 0.000000 2.499140 9.196041 4.694163 5.522120 3.429191 5.726045 5.238779 2.169207 5.964509 3.891761 6.770254 1.086853 7.153010 3.426888 7.857402 2.162949 8.009382 3.961562 10.268267 4.582082 11.411864 4.658962 6.533801 5.772020 5.377757 4.356885 6.120882 2.496993 5.438635 4.982166 6.936270 0.000000 8.289279 2.499344 4.682247 5.904750 5.283921 3.432505 7.103494 5.973830 2.168175 5.660981 3.891829 6.885929 1.087222 6.620117 3.426045 7.162469 2.164171 8.947521 3.962087 10.195445 4.581278 4.680479 5.798840 6.322593 7.060581 7.454849 7.984481 6.064440 2.497559 5.500865 4.981707 7.601399 0.000000 2.779254 7.563709 4.693954 5.234858 3.413051 4.994434 5.819194 3.894427 5.678021 2.152747 5.148244 3.441766 6.408790 1.083426 5.948072 2.175194 6.519225 2.606412 8.124854 4.120423 9.356014 5.544173 6.174082 4.687743 6.596911 5.204450 6.438089 4.984398 5.929544 2.465637 5.008315 4.328980 7.143670 0.000000 8.659400 2.779329 4.709053 4.949190 5.428286 3.412965 6.472255 6.772438 3.892396 5.127984 2.153659 7.676364 3.441420 6.262561 1.083348 7.439149 2.173952 8.902935 2.608535 10.396354 4.122553 5.475717 4.641179 4.668342 6.969933 6.982430 6.890750 7.258070 4.983001 4.223448 2.456141 8.712625 4.328798 6.378484 0.000000 2.092866 9.066143 6.547100 7.314993 5.105082 6.862800 7.706762 5.024109 7.206081 4.167165 7.220894 4.003513 7.861029 2.828760 7.883262 2.708933 8.173038 1.103419 9.727054 2.194263 10.765086 7.173921 8.301837 6.921477 8.339058 6.927943 8.405494 6.015479 7.215332 4.703286 7.254448 4.417738 8.359920 2.373629 8.377601 0.000000 2.092363 9.884816 6.554286 6.964261 5.115946 7.149447 7.121664 5.037951 7.791602 4.172581 7.432970 4.016029 8.621124 2.829980 8.304437 2.715494 8.848415 1.103301 10.466023 2.194259 11.656738 7.240799 8.009821 6.449735 7.866784 6.245520 7.639094 6.031077 7.848548 4.708436 7.217524 4.431838 9.279236 2.366837 8.728630 1.815828 0.000000 10.657583 2.092864 6.559196 6.936778 7.413147 5.110833 8.430040 8.649545 5.029409 7.263338 4.171339 9.602982 4.010872 8.367767 2.829465 9.461360 2.711548 10.915301 1.103326 12.365810 2.194222 7.075060 6.432778 6.854566 8.736167 9.041958 8.869677 8.994905 6.024446 6.451245 4.698776 10.578621 4.426887 8.493456 2.372051 10.276616 10.856421 0.000000 9.733041 2.092555 6.565140 7.122691 7.063987 5.117373 8.643864 8.290709 5.032359 6.630496 4.175526 9.026921 4.011596 7.517032 2.832487 8.665123 2.713070 9.804796 1.103330 11.215082 2.194196 7.230971 6.887668 6.879284 9.079063 9.058468 9.165680 8.815697 6.024296 5.794365 4.701254 10.015991 4.424277 7.469448 2.373595 9.056901 9.780628 1.815880 0.000000 3.321956 11.640689 8.760764 9.364677 7.261729 9.282750 9.466533 6.907815 9.674076 6.436074 9.666864 5.642737 10.401819 5.036742 10.404070 4.543740 10.742615 2.171284 12.272485 1.095261 13.296978 9.312693 10.419446 8.944170 10.095221 8.531391 10.049539 7.787725 9.588966 7.028251 9.589804 5.658936 10.878045 4.594039 10.859998 2.576618 2.576617 12.814786 11.561421 0.000000 2.574636 11.808389 8.144226 8.668987 6.641221 8.924613 8.511433 6.034725 9.369391 6.085628 9.479234 4.696696 10.291588 4.753706 10.403537 3.892432 10.770660 2.170826 12.560332 1.099131 13.675726 8.563750 9.765624 8.369876 9.054352 7.493052 9.078762 6.785347 9.160482 6.864158 9.375959 4.497361 10.800400 4.651189 10.960666 3.106010 2.540021 13.008317 11.952737 1.777634 0.000000 2.575048 11.152967 8.138462 8.944476 6.632964 8.703480 8.991911 6.023523 8.903273 6.081766 9.318636 4.686386 9.683283 4.752728 10.080494 3.887904 10.239876 2.170626 11.970174 1.099236 12.947280 8.508925 9.999079 8.727316 9.455209 8.053616 9.713059 6.771978 8.640864 6.860395 9.403207 4.484117 10.046030 4.654157 10.691390 2.539405 3.105876 12.542996 11.385965 1.777495 1.760487 0.000000 12.152230 3.321950 8.768569 9.335131 9.416287 7.265087 10.841801 10.576417 6.906592 9.118237 6.439393 11.370401 5.643282 10.017115 5.038084 11.099213 4.543468 12.240460 2.171332 13.604555 1.095292 9.263739 8.927749 9.212904 11.146535 11.361666 11.346027 10.980085 7.787869 8.329316 7.022476 12.309273 5.658372 9.991816 4.597212 11.434290 12.282457 2.577211 2.576394 13.932437 14.386178 13.691153 0.000000 11.114079 2.573987 8.144660 8.977467 8.636950 6.641572 10.448712 9.660898 6.027448 8.377585 6.086558 10.367027 4.690874 9.173146 4.753860 10.128803 3.889477 11.245996 2.170762 12.535699 1.099260 8.564958 8.718268 8.942573 10.698089 10.856935 11.100099 10.056653 6.777159 7.736341 6.857145 11.236136 4.487374 9.196859 4.654842 10.392733 11.429228 3.105975 2.540111 12.893855 13.355468 12.507188 1.777581 0.000000 11.908827 2.575378 8.140957 8.835900 8.917065 6.637632 10.278707 9.962320 6.026347 8.872484 6.084362 10.858294 4.691677 9.862144 4.752607 10.798339 3.889440 12.198240 2.170835 13.545152 1.099229 8.438906 8.375235 8.924649 10.418526 10.844376 10.865082 10.210547 6.778741 8.225463 6.855846 11.726510 4.491584 10.021998 4.654132 11.440552 12.335510 2.539510 3.106050 13.996051 14.280575 13.538647 1.777540 1.760400 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4595647 0.1277374 0.1086812</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.94951 -9.89787 -9.89428 -9.89402 -9.89386 -9.89351 -9.89332 -9.89222 -9.89134 -9.89100 -9.88905 -9.88836 -9.88697 -9.88637 -9.88459 -9.87002 -0.97033 -0.96958 -0.78423 -0.77045 -0.73048 -0.70504 -0.69745 -0.67563 -0.67381 -0.66046 -0.64643 -0.59870 -0.57754 -0.57427 -0.55127 -0.54012 -0.52396 -0.51988 -0.49878 -0.48039 -0.47642 -0.43463 -0.43111 -0.43045 -0.42659 -0.41428 -0.40219 -0.39235 -0.38988 -0.37902 -0.37303 -0.37037 -0.35760 -0.35363 -0.34904 -0.34738 -0.34441 -0.34084 -0.33370 -0.32865 -0.32287 -0.31321 -0.31020 -0.30699 -0.30320 -0.29246 -0.28251 -0.27612 -0.27126 -0.27065 -0.26236 -0.25892 -0.22155 -0.22029 -0.18390 -0.17321</array>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.714505"
                                 y3="-1.357561"
                                 z3="0.438869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.857989"
                                 y3="-1.247844"
                                 z3="0.396331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.03156"
                                 y3="1.957574"
                                 z3="0.217172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.072047"
                                 y3="2.98752"
                                 z3="-0.947114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.206481"
                                 y3="1.047988"
                                 z3="0.267132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.331208"
                                 y3="1.134968"
                                 z3="0.193664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.259702"
                                 y3="3.960123"
                                 z3="-0.797406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.224125"
                                 y3="1.245949"
                                 z3="1.236937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.672719"
                                 y3="0.353546"
                                 z3="1.333875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.382648"
                                 y3="0.001495"
                                 z3="-0.669962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.213834"
                                 y3="1.098346"
                                 z3="-0.909926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.375405"
                                 y3="0.435315"
                                 z3="1.271417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.84253"
                                 y3="-0.421893"
                                 z3="1.374415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.530382"
                                 y3="-0.821515"
                                 z3="-0.656098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.397195"
                                 y3="0.319373"
                                 z3="-0.89312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.534306"
                                 y3="-0.602951"
                                 z3="0.321532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.714501"
                                 y3="-0.442778"
                                 z3="0.255582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.927673"
                                 y3="-2.453227"
                                 z3="-0.525315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.800592"
                                 y3="-1.3056"
                                 z3="-0.736406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.26777"
                                 y3="-3.094382"
                                 z3="-0.174047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.940083"
                                 y3="-2.229663"
                                 z3="-0.314083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.03494"
                                 y3="2.547601"
                                 z3="1.15871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.871268"
                                 y3="3.567644"
                                 z3="-0.993601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.164008"
                                 y3="2.444801"
                                 z3="-1.909423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.180193"
                                 y3="4.543064"
                                 z3="0.140258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.222068"
                                 y3="3.41865"
                                 z3="-0.776318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.289393"
                                 y3="4.677177"
                                 z3="-1.638195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.113254"
                                 y3="2.047372"
                                 z3="1.978182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.000207"
                                 y3="0.35152"
                                 z3="2.200598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.60053"
                                 y3="-0.190378"
                                 z3="-1.414609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.994622"
                                 y3="1.685038"
                                 z3="-1.808042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.159043"
                                 y3="0.585921"
                                 z3="2.020526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.103893"
                                 y3="-1.018288"
                                 z3="2.254176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.624979"
                                 y3="-1.622874"
                                 z3="-1.395161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.051668"
                                 y3="0.321188"
                                 z3="-1.770117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.097536"
                                 y3="-3.185437"
                                 z3="-0.444037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.935814"
                                 y3="-2.043125"
                                 z3="-1.556675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.172934"
                                 y3="-0.284457"
                                 z3="-0.96146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.277513"
                                 y3="-1.69547"
                                 z3="-1.634435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.484536"
                                 y3="-3.928243"
                                 z3="-0.866349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.083541"
                                 y3="-2.355162"
                                 z3="-0.248664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.251262"
                                 y3="-3.488945"
                                 z3="0.856242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.68385"
                                 y3="-2.315004"
                                 z3="-1.127205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.556629"
                                 y3="-3.237884"
                                 z3="-0.081894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.445666"
                                 y3="-1.836293"
                                 z3="0.584247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24O2/c1-4-19(15-7-11-17(12-8-15)20-5-2)16-9-13-18(14-10-16)21-6-3/h7-14,19H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,20,21,4,18,19,8,10,9,11,12,14,13,15,5,6,16,17,3,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45OOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s1;s2;s18;s19;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 9.573217 0.000000 5.793479 5.796656 0.000000 6.507925 6.636897 1.557910 0.000000 4.257040 6.485779 1.537072 2.554039 0.000000 6.543965 4.261109 1.538285 2.588908 2.540242 0.000000 6.460790 8.122442 2.589773 1.542366 3.101065 3.959360 0.000000 3.690145 7.555261 2.575742 3.526271 1.419616 3.706903 3.526387 0.000000 6.672748 3.686378 2.552124 3.896786 3.148013 1.423845 5.113595 3.998897 0.000000 3.765343 6.453168 2.571621 3.272740 1.415743 3.065229 3.962587 2.427553 3.670773 0.000000 7.473461 3.768616 2.602104 2.965740 3.617535 1.413605 4.501986 4.932169 2.425320 3.767672 0.000000 2.387620 8.449117 3.877644 4.727346 2.467425 4.878860 4.602228 1.408461 5.049173 2.815712 6.036346 0.000000 7.671994 2.387660 3.860392 5.050579 4.447596 2.470240 6.383352 5.335877 1.404067 4.712840 2.815067 6.277589 0.000000 2.501338 7.475118 3.879366 4.542779 2.469840 4.411553 4.949612 2.819890 4.796543 1.412385 5.124245 2.451326 5.757678 0.000000 8.389635 2.500554 3.904350 4.376935 4.803217 2.472770 5.911929 6.082345 2.816823 4.795596 1.416836 7.111032 2.449254 6.041024 0.000000 1.405729 8.417368 4.391193 5.146666 2.854352 5.168166 5.219913 2.443966 5.390068 2.445004 6.119805 1.416166 6.465707 1.418236 7.097306 0.000000 8.480481 1.405527 4.396273 5.248940 5.141846 2.858881 6.725847 6.251570 2.442482 5.199513 2.446523 7.215936 1.418646 6.322433 1.414593 7.250876 0.000000 1.474983 9.902604 6.678357 7.304570 5.170469 7.250219 7.393180 4.909033 7.409436 4.314370 7.985157 3.739179 8.252959 2.902859 8.782142 2.466201 8.907237 0.000000 10.580701 1.474764 6.696219 7.277580 7.459594 5.176562 8.807912 8.648733 4.906951 7.301497 4.321331 9.553066 3.739871 8.345413 2.905412 9.420895 2.465822 10.791537 0.000000 2.409325 11.292367 8.084360 8.716315 6.555190 8.704429 8.673833 6.097575 8.787117 5.804723 9.489895 4.786847 9.619641 4.400724 10.275327 3.731576 10.337375 1.526542 12.213163 0.000000 11.711401 2.409102 8.095856 8.762973 8.800416 6.560337 10.285112 9.923117 6.093755 8.623953 5.811033 10.771500 4.786335 9.580687 4.402832 10.618993 3.731201 11.871741 1.526659 13.236870 0.000000 6.190775 6.184531 1.111142 2.153943 2.141233 2.146429 2.738194 2.608408 2.743516 3.440385 3.335741 4.013093 4.092307 4.607097 4.525457 4.833876 4.826714 7.243739 7.188975 8.563433 8.524809 0.000000 7.583565 6.404278 2.182522 1.108399 3.500736 2.745733 2.175675 4.466209 4.048443 4.231110 2.811924 5.742475 5.040811 5.563258 4.116025 6.207456 5.072269 8.372448 6.936346 9.798986 8.420275 2.524356 0.000000 6.378045 6.646245 2.190443 1.108620 2.788410 2.893839 2.175621 3.947266 4.273862 2.998515 2.909651 4.946600 5.295356 4.223667 4.269951 5.062100 5.297942 6.971294 7.142684 8.423182 8.652389 3.076294 1.780815 0.000000 6.884614 8.370175 2.856400 2.197745 3.497477 4.233806 1.106958 3.628150 5.207293 4.617715 4.948575 4.792920 6.508168 5.588909 6.313471 5.661818 6.987843 7.964590 9.149141 9.182201 10.583721 2.548660 2.538814 3.104277 0.000000 5.522781 8.560285 2.863669 2.199462 2.782130 4.333802 1.104439 2.962065 5.386757 3.520353 5.007883 3.797854 6.710110 4.253059 6.418354 4.370414 7.156696 6.470104 9.310382 7.690906 10.773213 3.097926 3.104535 2.543210 1.786035 0.000000 7.243179 8.776985 3.547328 2.194189 4.099775 4.771844 1.105429 4.573121 6.025039 4.775790 5.060732 5.550737 7.221435 5.721903 6.442802 6.062995 7.405355 8.081970 9.320662 9.344790 10.825063 3.756545 2.512970 2.514669 1.786842 1.787905 0.000000 4.552972 7.871399 2.776589 3.688869 2.179150 3.985136 3.477220 1.097276 4.197353 3.425210 5.288242 2.165934 5.569703 3.917133 6.449449 3.433378 6.567413 5.868888 9.013344 6.951959 10.271826 2.352977 4.477733 4.367033 3.236827 3.078882 4.546735 0.000000 6.219533 4.549266 2.729775 4.243385 3.015432 2.179711 5.207421 3.482092 1.097035 3.747083 3.421403 4.473967 2.162151 4.690606 3.913780 5.000371 3.432402 7.101899 5.866492 8.386697 6.947535 2.615347 4.534643 4.757047 5.154435 5.352792 6.220121 3.552327 0.000000 4.660739 5.847492 2.770550 3.255285 2.174622 2.841601 4.247600 3.424879 3.608002 1.096824 3.136266 3.912309 4.436994 2.167488 4.063693 3.433867 4.633868 4.963416 6.532843 6.487669 7.888642 3.810816 4.057852 2.716535 5.015885 4.007728 4.921140 4.336691 3.990706 0.000000 7.701844 4.654023 2.833616 2.590131 3.867718 2.179340 4.097319 5.221353 3.427556 3.941509 1.094931 6.315225 3.909750 5.299570 2.160864 6.351300 3.426971 8.166320 4.957593 9.684003 6.481850 3.658686 2.338684 2.290677 4.695066 4.674434 4.445953 5.598341 4.340084 3.225955 0.000000 2.566574 9.343852 4.763892 5.592682 3.464897 5.812206 5.266133 2.189419 5.876643 3.910070 7.033043 1.094502 7.103180 3.434782 8.102907 2.165709 8.134244 4.038381 10.505848 4.775722 11.686253 4.709608 6.578727 5.904256 5.297918 4.427027 6.193505 2.514534 5.167710 5.006576 7.330319 0.000000 8.033542 2.565373 4.737549 6.031695 5.176597 3.467655 7.289560 5.877867 2.185666 5.451568 3.909461 6.712680 1.094521 6.344562 3.432322 6.926276 2.167586 8.619203 4.037117 9.901237 4.772813 4.830536 6.046771 6.325165 7.331486 7.565459 8.178620 6.057480 2.510923 5.279030 5.004005 7.441660 0.000000 2.792879 7.703565 4.740931 5.289040 3.450922 5.077547 5.778508 3.913921 5.461144 2.169764 5.572667 3.451076 6.245524 1.094231 6.347515 2.194118 6.656320 2.597790 8.457238 4.114168 9.645068 5.566893 6.271082 4.781927 6.516419 5.095319 6.444649 5.011189 5.474459 2.480085 5.696795 4.347304 6.819323 0.000000 9.194760 2.793835 4.773714 4.979125 5.685662 3.452474 6.511426 7.020195 3.910910 5.553768 2.172910 8.026542 3.449967 6.772754 1.094287 7.923132 2.191070 9.480268 2.602640 10.986554 4.119444 5.446930 4.610574 4.722400 6.989002 7.066942 6.893400 7.418606 5.007885 4.693722 2.468393 9.047366 4.345965 6.964021 0.000000 2.121628 9.201191 6.628514 7.386680 5.175504 6.967340 7.696571 5.096324 6.998658 4.192636 7.642071 4.071130 7.688202 2.844129 8.285913 2.751828 8.309005 1.109894 10.079296 2.188859 11.079685 7.246646 8.402090 7.022790 8.281426 6.873264 8.434001 6.098098 6.744712 4.705469 7.918107 4.505662 7.989835 2.348332 8.970197 0.000000 2.121596 10.018248 6.620191 7.023900 5.175826 7.241514 7.080203 5.096620 7.600791 4.194248 7.836109 4.071320 8.468903 2.844200 8.686814 2.750634 8.981834 1.109934 10.792924 2.188814 11.942184 7.290849 8.094441 6.560186 7.769309 6.148525 7.646273 6.098706 7.422114 4.716730 7.873584 4.506842 8.955990 2.354284 9.295718 1.801541 0.000000 11.029451 2.121507 6.643218 7.050236 7.598724 5.176039 8.560808 8.813949 5.091909 7.566608 4.193956 9.832324 4.070233 8.725215 2.841480 9.796836 2.747754 11.318889 1.109965 12.778373 2.188937 7.084535 6.553424 6.964504 8.864943 9.177327 8.986773 9.096143 6.095915 6.789256 4.696158 10.788861 4.505312 8.909699 2.349574 10.684847 11.262836 0.000000 10.210446 2.121410 6.655314 7.142870 7.292784 5.189089 8.684557 8.554022 5.099399 6.940292 4.209091 9.373218 4.074840 7.917333 2.853898 9.092170 2.753981 10.293210 1.109985 11.721060 2.189253 7.299991 6.893912 6.843070 9.152640 9.117801 9.150677 9.037881 6.098605 6.071656 4.715437 10.373624 4.506051 7.906447 2.363898 9.567058 10.219539 1.801563 0.000000 3.383048 11.723130 8.847394 9.431559 7.342038 9.372598 9.462028 7.024755 9.471828 6.442878 10.046400 5.768655 10.213211 5.033021 10.756002 4.601358 10.836399 2.171589 12.562624 1.105257 13.542916 9.409622 10.502969 9.036192 10.045515 8.494327 10.081593 7.931421 9.151171 6.992407 10.212337 5.841202 10.494927 4.526649 11.396757 2.535326 2.535500 13.171855 11.996710 0.000000 2.660872 12.010092 8.333148 8.842688 6.810823 9.120563 8.608197 6.228077 9.301270 6.183163 9.940080 4.883409 10.242012 4.821756 10.835787 3.999055 10.977668 2.175758 12.936011 1.103403 14.024338 8.757315 9.945529 8.583572 9.087701 7.566323 9.217198 7.003207 8.869724 6.933625 10.058226 4.727778 10.575219 4.661488 11.552946 3.105440 2.533967 13.436146 12.455971 1.793021 0.000000 2.660568 11.342377 8.339475 9.131231 6.810333 8.905810 9.118051 6.227519 8.819431 6.181899 9.788792 4.882903 9.611054 4.821546 10.519329 3.999592 10.438216 2.175615 12.351142 1.103381 13.302896 8.720534 10.195479 8.939402 9.525836 8.161773 9.875622 7.002333 8.315063 6.925900 10.092726 4.726254 9.776364 4.658430 11.294479 2.534044 3.105313 12.958913 11.930327 1.792964 1.788567 0.000000 12.533495 3.383117 8.866781 9.396974 9.606866 7.348677 10.930375 10.790622 7.022233 9.368918 6.451297 11.645804 5.768913 10.333585 5.036879 11.440147 4.601419 12.626634 2.172160 14.005843 1.105278 9.347521 9.001926 9.211758 11.278777 11.450987 11.387308 11.164989 7.928158 8.557311 6.987932 12.592763 5.838768 10.335512 4.533827 11.833234 12.629896 2.536427 2.536052 14.262319 14.793555 14.124431 0.000000 11.438762 2.659762 8.346182 9.134747 8.874480 6.819295 10.649802 9.947146 6.225379 8.594855 6.192608 10.675633 4.883152 9.420314 4.826405 10.437078 4.000525 11.519614 2.175706 12.825534 1.103384 8.805870 8.914581 8.988867 10.975014 11.038894 11.253014 10.360729 6.997672 7.892297 6.930127 11.570103 4.722840 9.414609 4.668182 10.660447 11.648119 3.105413 2.534869 13.082965 13.669721 12.844657 1.793044 0.000000 12.170459 2.660387 8.336495 9.062574 9.125749 6.809372 10.549447 10.170107 6.219666 9.104375 6.181968 11.078267 4.879934 10.103948 4.818675 11.052146 3.996436 12.438298 2.175322 13.791887 1.103337 8.629449 8.655337 9.080380 10.737727 11.087409 11.120512 10.411477 6.995931 8.452558 6.916409 11.941494 4.723218 10.265550 4.660148 11.667179 12.566916 2.533231 3.105361 14.160898 14.562309 13.798952 1.793032 1.788459 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4581597 0.1220457 0.1041459</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= 246 246 246 246 246 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15225 NPrTT= 76758 LenC2= 12518 LenP2D= 38880.</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= 258 RedAO= T EigKep= 5.56D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 245 245 245 245 245 MxSgAt= 45 MxSgA2= 45.</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">-887.250318003123</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.385961458277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135643455154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.612072501289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226111043012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.613335359581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001262858292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.656014432571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042679072990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.656949272631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000934840060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657002225912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052953281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657031368134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029142223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657222370719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191002585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657225814372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003443653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657224285323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001529049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657226554798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002269475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657226591595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657226592682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657226592820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657226592870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.657226592878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-887.657226593</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.839704936920e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.217769928676e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.870311385942e+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">IVT=      221428 IEndB=      221428 NGot=   402653184 MDV=   402515219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402515219 LenY=   402448214</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.26975301e-01 -4.81486992e-01 -9.64672027e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">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">0.010883418 -0.006569865 0.001825419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010901590 -0.007028919 0.002501088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004631572 0.007029181 0.003705772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004654616 0.002883190 -0.001949392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003244188 0.007460519 0.006486550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005215587 0.006987982 0.005045153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004748415 0.001486869 -0.003658619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001004968 0.003902748 0.003185793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003744834 0.001629645 0.003735577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003881917 -0.000558528 -0.005342729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001564822 0.001791330 -0.006638850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000607808 -0.000765509 -0.001200400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000497436 -0.000099005 -0.001379901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887133 -0.001519943 -0.003112761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000914871 -0.000675348 -0.003479834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004811102 0.006682243 0.010498542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639009 -0.001009131 0.012097081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004664534 0.004012566 0.007696690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305621 -0.001683731 0.010002212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005500964 -0.005461322 -0.001324413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006763846 -0.004046076 -0.001590196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001387927 -0.004507336 -0.007415046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000288141 0.000152108 0.000390583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000747998 -0.000675864 -0.000109898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002205365 0.003097785 0.006339161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003986088 -0.002467410 0.000354658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429400 0.004652092 -0.004860362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001413994 0.003402529 0.002882017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002577385 0.001461233 0.003101016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002973141 -0.000826770 -0.001651798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000919271 0.002490969 -0.002686241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004178180 -0.000850830 0.002321523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002926979 -0.002082355 0.002851289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001096285 -0.005347460 -0.004777705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004076752 -0.001656635 -0.005856709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001238874 -0.004285949 -0.003373815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010303 -0.002761776 -0.005024766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002418763 0.000812526 -0.005013687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008376 -0.001383060 -0.005418625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001636039 -0.005196700 -0.004155206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731810 0.003329985 -0.002294560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002903243 -0.001531194 0.002372600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004128406 -0.001795645 -0.005130751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003217358 -0.002420115 -0.000469152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000808002 0.003940976 0.000522695</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012097081</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004080651</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667483610195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667563521559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079911364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667563540287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667563740263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667563857722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667563862366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667563862602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667563862603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667563862625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-887.667563863</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.830334679333e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.173216452208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.848567391859e+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">IVT=      221428 IEndB=      221428 NGot=   402653184 MDV=   402515219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402515219 LenY=   402448214</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="258">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-18.782394 -18.782003 -9.955326 -9.955102 -9.952729 -9.952204 -9.905018 -9.901463 -9.900502 -9.899391 -9.899312 -9.898509 -9.897964 -9.897299 -9.895970 -9.895122 -9.894788 -9.891248 -9.890779 -9.889408 -9.875453 -0.958011 -0.957601 -0.778221 -0.765400 -0.725985 -0.700574 -0.693977 -0.671008 -0.669832 -0.659283 -0.648718 -0.599617 -0.574394 -0.569955 -0.550224 -0.539369 -0.522858 -0.519562 -0.497515 -0.476979 -0.474209 -0.430277 -0.426373 -0.425619 -0.425158 -0.411591 -0.400062 -0.391805 -0.390360 -0.379318 -0.368355 -0.367834 -0.357993 -0.352875 -0.348239 -0.345389 -0.343107 -0.342339 -0.336771 -0.329477 -0.322258 -0.313244 -0.310114 -0.306601 -0.302825 -0.291179 -0.283218 -0.280492 -0.271603 -0.269473 -0.262461 -0.257159 -0.220002 -0.219016 -0.187303 -0.177118 -0.033305 -0.030825 -0.021563 -0.012206 0.060211 0.061475 0.084710 0.088143 0.091430 0.094284 0.098449 0.100710 0.103899 0.107075 0.114495 0.125134 0.125483 0.142273 0.150524 0.152830 0.154764 0.161441 0.163148 0.164964 0.165068 0.168007 0.169538 0.170963 0.173298 0.179123 0.182965 0.186098 0.186626 0.186827 0.197493 0.200270 0.202700 0.209653 0.211928 0.216226 0.220739 0.225849 0.251533 0.261620 0.266945 0.268954 0.271515 0.271906 0.275110 0.279584 0.284280 0.289777 0.293399 0.299841 0.301758 0.306330 0.309374 0.314229 0.316546 0.322609 0.323985 0.332746 0.350910 0.354169 0.362667 0.363512 0.365625 0.375615 0.379302 0.386968 0.392539 0.398662 0.404402 0.409746 0.418675 0.421312 0.428251 0.432193 0.438734 0.442709 0.443843 0.453130 0.458200 0.467160 0.477098 0.479334 0.493186 0.495538 0.503073 0.519412 0.527053 0.547805 0.550044 0.565033 0.575932 0.584207 0.598495 0.626938 0.630044 0.633949 0.643343 0.661184 0.671575 0.685399 0.713890 0.736919 0.745613 0.761616 0.782553 0.821139 0.825342 0.836204 0.839652 0.862619 0.870190 0.872098 0.882176 0.914474 0.926129 0.930759 0.935266 0.940364 0.961881 0.978982 0.982360 1.009457 1.013348 1.046565 1.049117 1.064346 1.065423 1.069774 1.072482 1.075012 1.077940 1.082234 1.086653 1.088576 1.099993 1.120500 1.127890 1.133535 1.148964 1.153912 1.174832 1.208543 1.223875 1.239300 1.278849 1.281462 1.300888 1.312060 1.331797 1.376025 1.444395 1.455894 1.495716 1.531113 1.807921 1.811791 22.294017 22.373105 22.502262 22.502827 22.549142 22.570118 22.584022 22.588380 22.590764 22.629402 22.630083 22.646893 22.656155 22.683559 22.732147 22.740549 22.741332 22.792718 22.805354 41.574014 41.575393</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">29.116117 29.116123 15.956972 15.956849 15.959634 15.959630 15.957029 15.954840 15.954955 15.954454 15.954466 15.954188 15.954799 15.954177 15.954505 15.954439 15.954403 15.956374 15.956375 15.957974 15.957104 2.524431 2.524067 1.472470 1.537198 1.482218 1.543775 1.491997 1.578188 1.599258 1.537854 1.729408 1.608309 1.496127 1.469917 1.401311 1.518547 1.510106 1.530759 1.344883 1.310681 1.455996 1.185226 1.336653 1.041554 1.039673 1.369405 1.330172 1.226334 1.203701 1.162166 1.190340 1.188974 1.185841 1.363611 1.294750 1.276834 1.190355 1.230240 1.308861 1.267653 1.280573 1.084478 1.128272 1.405861 1.425470 1.412392 1.346782 1.465701 1.961303 1.813028 1.525707 1.559885 1.133850 1.144882 1.696392 1.676908 1.359249 1.386804 1.618819 1.624323 1.992285 2.038630 1.227644 1.180106 1.152541 1.153025 1.480335 1.175559 1.103180 1.633789 1.145372 1.279732 1.145139 1.106955 1.223801 1.276578 1.242623 1.296776 1.281359 1.201203 1.189752 1.088618 1.359571 1.496883 1.196347 1.256837 1.370101 1.130660 1.153865 1.197223 1.316271 1.414613 1.279556 1.412655 1.395392 1.314857 1.446407 1.151880 1.430367 1.186281 1.273398 1.398735 1.361107 1.397544 1.373960 1.542473 1.241168 1.288184 1.374462 1.449360 1.579570 1.573194 1.716237 1.677146 1.500988 1.611853 1.584881 1.624452 1.556098 1.547206 1.757234 1.628085 1.583041 1.703766 1.527733 1.996471 1.937926 2.093952 1.892999 2.248928 1.925369 1.840921 2.022690 2.193677 2.350490 2.100551 1.910798 1.700776 1.988954 2.368866 1.880696 2.187419 2.115757 1.949651 2.191531 1.840527 2.004123 2.195440 2.079405 2.039114 1.905843 1.815495 2.166865 3.008898 2.390169 3.212495 2.484594 2.333989 2.314546 2.064608 1.959881 2.176229 2.292344 2.336734 2.474645 2.709281 2.780977 2.539174 2.524560 2.702740 2.999539 2.779864 2.649750 2.956086 2.812349 2.902455 2.959983 2.919390 2.921690 2.860320 2.885472 2.897593 3.045671 2.947737 2.944254 2.833798 2.626530 2.674311 2.624072 2.782396 2.671228 2.641913 2.750458 2.643286 2.751598 2.669537 2.718123 2.805754 2.822193 2.937766 2.800606 2.687799 2.635878 2.828476 2.680888 2.642120 2.689869 2.660184 2.772102 2.801310 2.849948 2.940203 2.975664 3.096771 5.393694 5.381369 57.409414 57.405602 57.404948 57.405062 57.411359 57.405293 57.407667 57.408929 57.409750 57.383037 57.382993 57.396671 57.390069 57.394039 57.397804 57.395229 57.394582 57.381279 57.385873 105.841657 105.841569</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.830334679333D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4840.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T15:18:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">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="45">-0.255223 -0.255640 -0.390091 -0.387979 0.542148 0.501362 -0.732967 -0.446386 -0.402386 -0.385254 -0.392091 -0.391780 -0.391101 -0.395240 -0.427939 0.339561 0.337794 -0.245611 -0.244184 -0.697782 -0.697923 0.201552 0.212303 0.199850 0.207799 0.241571 0.219205 0.237215 0.236517 0.246298 0.235671 0.252747 0.252325 0.246819 0.246488 0.209147 0.207265 0.208115 0.207505 0.206942 0.233743 0.234315 0.206831 0.234227 0.234262</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="72">-9.95220 -9.90502 -9.90146 -9.90050 -9.89939 -9.89931 -9.89851 -9.89796 -9.89730 -9.89597 -9.89512 -9.89479 -9.89125 -9.89078 -9.88941 -9.87545 -0.95801 -0.95760 -0.77822 -0.76540 -0.72598 -0.70057 -0.69398 -0.67101 -0.66983 -0.65928 -0.64872 -0.59962 -0.57439 -0.56996 -0.55022 -0.53937 -0.52286 -0.51956 -0.49751 -0.47698 -0.47421 -0.43028 -0.42637 -0.42562 -0.42516 -0.41159 -0.40006 -0.39180 -0.39036 -0.37932 -0.36836 -0.36783 -0.35799 -0.35288 -0.34824 -0.34539 -0.34311 -0.34234 -0.33677 -0.32948 -0.32226 -0.31324 -0.31011 -0.30660 -0.30282 -0.29118 -0.28322 -0.28049 -0.27160 -0.26947 -0.26246 -0.25716 -0.22000 -0.21902 -0.18730 -0.17712</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.03330 -0.03083 -0.02156 -0.01221 0.06021 0.06147 0.08471 0.08814 0.09143 0.09428 0.09845 0.10071 0.10390 0.10708 0.11450 0.12513 0.12548 0.14227 0.15052 0.15283 0.15476 0.16144 0.16315 0.16496 0.16507 0.16801 0.16954 0.17096 0.17330 0.17912 0.18297 0.18610 0.18663 0.18683 0.19749 0.20027 0.20270 0.20965 0.21193 0.21623 0.22074 0.22585 0.25153 0.26162 0.26695 0.26895 0.27151 0.27191 0.27511 0.27958 0.28428 0.28978 0.29340 0.29984 0.30176 0.30633 0.30937 0.31423 0.31655 0.32261 0.32398 0.33275 0.35091 0.35417 0.36267 0.36351 0.36563 0.37561 0.37930 0.38697 0.39254 0.39866 0.40440 0.40975 0.41867 0.42131 0.42825 0.43219 0.43873 0.44271 0.44384 0.45313 0.45820 0.46716 0.47710 0.47933 0.49319 0.49554 0.50307 0.51941 0.52705 0.54781 0.55004 0.56503 0.57593 0.58421 0.59849 0.62694 0.63004 0.63395 0.64334 0.66118 0.67158 0.68540 0.71389 0.73692 0.74561 0.76162 0.78255 0.82114 0.82534 0.83620 0.83965 0.86262 0.87019 0.87210 0.88218 0.91447 0.92613 0.93076 0.93527 0.94036 0.96188 0.97898 0.98236 1.00946 1.01335 1.04657 1.04912 1.06435 1.06542 1.06977 1.07248 1.07501 1.07794 1.08223 1.08665 1.08858 1.09999 1.12050 1.12789 1.13353 1.14896 1.15391 1.17483 1.20854 1.22388 1.23930 1.27885 1.28146 1.30089 1.31206 1.33180 1.37603 1.44440 1.45589 1.49572 1.53111 1.80792 1.81179 22.29402 22.37310 22.50226 22.50283 22.54914 22.57012 22.58402 22.58838 22.59076 22.62940 22.63008 22.64689 22.65615 22.68356 22.73215 22.74055 22.74133 22.79272 22.80535 41.57401 41.57539</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="258">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="258">-18.78239 -18.78200 -9.95533 -9.95510 -9.95273 -9.95220 -9.90502 -9.90146 -9.90050 -9.89939 -9.89931 -9.89851 -9.89796 -9.89730 -9.89597 -9.89512 -9.89479 -9.89125 -9.89078 -9.88941 -9.87545 -0.95801 -0.95760 -0.77822 -0.76540 -0.72598 -0.70057 -0.69398 -0.67101 -0.66983 -0.65928 -0.64872 -0.59962 -0.57439 -0.56996 -0.55022 -0.53937 -0.52286 -0.51956 -0.49751 -0.47698 -0.47421 -0.43028 -0.42637 -0.42562 -0.42516 -0.41159 -0.40006 -0.39180 -0.39036 -0.37932 -0.36836 -0.36783 -0.35799 -0.35288 -0.34824 -0.34539 -0.34311 -0.34234 -0.33677 -0.32948 -0.32226 -0.31324 -0.31011 -0.30660 -0.30282 -0.29118 -0.28322 -0.28049 -0.27160 -0.26947 -0.26246 -0.25716 -0.22000 -0.21902 -0.18730 -0.17712 -0.03330 -0.03083 -0.02156 -0.01221 0.06021 0.06147 0.08471 0.08814 0.09143 0.09428 0.09845 0.10071 0.10390 0.10708 0.11450 0.12513 0.12548 0.14227 0.15052 0.15283 0.15476 0.16144 0.16315 0.16496 0.16507 0.16801 0.16954 0.17096 0.17330 0.17912 0.18297 0.18610 0.18663 0.18683 0.19749 0.20027 0.20270 0.20965 0.21193 0.21623 0.22074 0.22585 0.25153 0.26162 0.26695 0.26895 0.27151 0.27191 0.27511 0.27958 0.28428 0.28978 0.29340 0.29984 0.30176 0.30633 0.30937 0.31423 0.31655 0.32261 0.32398 0.33275 0.35091 0.35417 0.36267 0.36351 0.36563 0.37561 0.37930 0.38697 0.39254 0.39866 0.40440 0.40975 0.41867 0.42131 0.42825 0.43219 0.43873 0.44271 0.44384 0.45313 0.45820 0.46716 0.47710 0.47933 0.49319 0.49554 0.50307 0.51941 0.52705 0.54781 0.55004 0.56503 0.57593 0.58421 0.59849 0.62694 0.63004 0.63395 0.64334 0.66118 0.67158 0.68540 0.71389 0.73692 0.74561 0.76162 0.78255 0.82114 0.82534 0.83620 0.83965 0.86262 0.87019 0.87210 0.88218 0.91447 0.92613 0.93076 0.93527 0.94036 0.96188 0.97898 0.98236 1.00946 1.01335 1.04657 1.04912 1.06435 1.06542 1.06977 1.07248 1.07501 1.07794 1.08223 1.08665 1.08858 1.09999 1.12050 1.12789 1.13353 1.14896 1.15391 1.17483 1.20854 1.22388 1.23930 1.27885 1.28146 1.30089 1.31206 1.33180 1.37603 1.44440 1.45589 1.49572 1.53111 1.80792 1.81179 22.29402 22.37310 22.50226 22.50283 22.54914 22.57012 22.58402 22.58838 22.59076 22.62940 22.63008 22.64689 22.65615 22.68356 22.73215 22.74055 22.74133 22.79272 22.80535 41.57401 41.57539</array>
                        <matrix cols="258"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">1.13234 0.85934 0.94468 0.90933 1.12613 1.10663 1.19481 0.33694 0.28201 0.37545 1.13234 0.85934 0.94479 0.90916 1.05155 1.22577 1.15017 0.24311 0.41272 0.33866 1.17429 0.81393 0.71734 0.67890 0.85676 0.87407 0.90418 0.04041 0.09428 0.20415 1.17430 0.81421 0.72306 0.63779 0.89462 0.87688 0.88023 0.12688 0.11433 0.15381 1.17439 0.81394 0.75131 0.41026 0.86932 0.85476 0.85951 -0.06399 -0.06494 -0.14173 1.17439 0.81391 0.74898 0.44289 0.86520 0.82651 0.89098 -0.05664 0.05223 -0.22526 1.17424 0.81431 0.72227 0.70386 0.89392 0.89700 0.91407 0.18112 0.19588 0.21863 1.17440 0.81403 0.75109 0.55727 0.88205 0.86328 0.86620 0.11807 0.21935 0.20392 1.17439 0.81402 0.75148 0.55468 0.88590 0.81913 0.90705 0.14293 0.15583 0.17225 1.17437 0.81394 0.74843 0.57626 0.89392 0.85390 0.86547 0.14534 0.11839 0.20591 1.17437 0.81395 0.74603 0.58971 0.87445 0.83060 0.91072 0.09503 0.20720 0.19327 1.17434 0.81410 0.74740 0.55332 0.90553 0.85360 0.86960 0.15766 0.12361 0.17708 1.17434 0.81408 0.74800 0.55587 0.88120 0.84579 0.90149 0.09494 0.20562 0.15689 1.17431 0.81410 0.74486 0.53825 0.88361 0.88390 0.87068 0.06459 0.20359 0.18181 1.17430 0.81408 0.74270 0.54301 0.89708 0.84300 0.89888 0.14869 0.18220 0.13755 1.17447 0.81403 0.77539 0.31631 0.78891 0.83845 0.90240 0.03578 0.01362 0.01384 1.17446 0.81402 0.77527 0.31819 0.78647 0.80480 0.93922 -0.00263 0.11985 -0.05712 1.17442 0.81422 0.74743 0.60704 0.93032 0.80384 0.84628 0.10636 0.08848 0.12350 1.17442 0.81422 0.74741 0.60670 0.82842 0.94970 0.80233 0.06958 0.14488 0.10302 1.17422 0.81433 0.72524 0.69016 0.87507 0.91680 0.92651 0.14602 0.20265 0.21527 1.17422 0.81433 0.72521 0.69026 0.88878 0.90722 0.92236 0.16415 0.19419 0.20565 0.51368 0.27735 0.51431 0.27811 0.51496 0.28348 0.51072 0.28739 0.51016 0.25182 0.51120 0.27438 0.51672 0.25062 0.51592 0.24705 0.51563 0.24512 0.51876 0.23895 0.51230 0.24145 0.51224 0.24183 0.51690 0.24241 0.51701 0.24343 0.51472 0.27856 0.51481 0.27978 0.51477 0.27967 0.51478 0.28006 0.50786 0.28662 0.50851 0.26024 0.50847 0.25972 0.50788 0.28684 0.50849 0.25990 0.50848 0.25972</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">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="45">-0.267659 -0.267605 -0.358316 -0.396110 0.537171 0.466822 -0.715308 -0.449660 -0.377663 -0.395924 -0.435318 -0.376252 -0.378228 -0.359705 -0.381494 0.326808 0.327483 -0.241888 -0.240682 -0.686264 -0.686377 0.208969 0.207573 0.201561 0.201884 0.238015 0.214420 0.232655 0.237027 0.239245 0.242292 0.246243 0.245926 0.240689 0.239560 0.206720 0.205409 0.205558 0.205160 0.205521 0.231250 0.231807 0.205281 0.231612 0.231791</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">-2.95560278e-01 -3.39800078e-01 -9.96580682e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7512 -0.8637 -2.5331</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7797</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.4507 -120.0009 -120.6153</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4887 5.0186 5.3865</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5716 -1.9786 -2.5930 -4.4887 5.0186 5.3865</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-60.7398 -24.8030 6.9096 35.4681 -69.2067 -71.0602 2.8610 -0.0182 -6.4537 14.1570</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9705.2778 -2640.4607 -686.7202 52.3512 47.0939 6.1223 53.7633 -97.7611 34.3548 -2063.9582 -1823.1318 -544.2163 135.2204 -40.6906 42.2166</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-887.6675639</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.468E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.733E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.3988621,-1.4710261,-1.927836,-3.3372152,3.7312148,4.0046991</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H24O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2955603 -0.3398001 -0.9965807</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.71450516"
                        y3="-1.35756081"
                        z3="0.43886869">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000046654 0.000015345 -0.000014459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000032242 -0.000012203 0.000013561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010777 -0.000012171 -0.000032702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012512 -0.000010347 -0.000001922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005063 0.000009344 0.000047563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000029234 -0.000013544 0.000038206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000027260 0.000012760 0.000013547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012621 -0.000004065 -0.000018235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000025941 0.000037854 -0.000030076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022889 -0.000009359 -0.000008163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000027471 -0.000009417 -0.000012326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001231 -0.000037610 -0.000020456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000040179 -0.000020910 -0.000038603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002157 0.000002039 -0.000011126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000020492 0.000025929 -0.000010819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000054730 0.000015811 0.000017627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000068853 0.000021205 0.000021332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008773 -0.000024077 0.000009636</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001042 -0.000008219 -0.000015731</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000007743 0.000013123 -0.000013715</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002438 0.000001432 -0.000019142</array>
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                        id="a45"
                        x3="-7.44566607"
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                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H24O2/c1-4-19(15-7-11-17(12-8-15)20-5-2)16-9-13-18(14-10-16)21-6-3/h7-14,19H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,20,21,4,18,19,8,10,9,11,12,14,13,15,5,6,16,17,3,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45OOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s1;s2;s18;s19;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182125</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H24O2)]</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">
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                        z3="-0.90993"/>
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                        x3="-2.84253"
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                        z3="-1.90942"/>
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                        id="a38"
                        x3="-6.17293"
                        y3="-0.28446"
                        z3="-0.96146"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.27751"
                        y3="-1.69547"
                        z3="-1.63444"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.48454"
                        y3="-3.92824"
                        z3="-0.86635"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.08354"
                        y3="-2.35516"
                        z3="-0.24866"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.25126"
                        y3="-3.48895"
                        z3="0.85624"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.68385"
                        y3="-2.3150"
                        z3="-1.12721"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.55663"
                        y3="-3.23788"
                        z3="-0.08189"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.44567"
                        y3="-1.83629"
                        z3="0.58425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 24 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H24O2/c1-4-19(15-7-11-17(12-8-15)20-5-2)16-9-13-18(14-10-16)21-6-3/h7-14,19H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,20,21,4,18,19,8,10,9,11,12,14,13,15,5,6,16,17,3,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45OOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s1;s2;s18;s19;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6476.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=000182125-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182125</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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="45">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="45">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="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000218 0.000035 0.027734 0.010072</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.955879e-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">1553.9480307238</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.714505"
                                 y3="-1.357561"
                                 z3="0.438869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.857989"
                                 y3="-1.247844"
                                 z3="0.396331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.03156"
                                 y3="1.957574"
                                 z3="0.217172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.072047"
                                 y3="2.98752"
                                 z3="-0.947114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.206481"
                                 y3="1.047988"
                                 z3="0.267132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.331208"
                                 y3="1.134968"
                                 z3="0.193664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.259702"
                                 y3="3.960123"
                                 z3="-0.797406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.224125"
                                 y3="1.245949"
                                 z3="1.236937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.672719"
                                 y3="0.353546"
                                 z3="1.333875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.382648"
                                 y3="0.001495"
                                 z3="-0.669962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.213834"
                                 y3="1.098346"
                                 z3="-0.909926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.375405"
                                 y3="0.435315"
                                 z3="1.271417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.84253"
                                 y3="-0.421893"
                                 z3="1.374415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.530382"
                                 y3="-0.821515"
                                 z3="-0.656098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.397195"
                                 y3="0.319373"
                                 z3="-0.89312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.534306"
                                 y3="-0.602951"
                                 z3="0.321532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.714501"
                                 y3="-0.442778"
                                 z3="0.255582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.927673"
                                 y3="-2.453227"
                                 z3="-0.525315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.800592"
                                 y3="-1.3056"
                                 z3="-0.736406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.26777"
                                 y3="-3.094382"
                                 z3="-0.174047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.940083"
                                 y3="-2.229663"
                                 z3="-0.314083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.03494"
                                 y3="2.547601"
                                 z3="1.15871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.871268"
                                 y3="3.567644"
                                 z3="-0.993601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.164008"
                                 y3="2.444801"
                                 z3="-1.909423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.180193"
                                 y3="4.543064"
                                 z3="0.140258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.222068"
                                 y3="3.41865"
                                 z3="-0.776318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.289393"
                                 y3="4.677177"
                                 z3="-1.638195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.113254"
                                 y3="2.047372"
                                 z3="1.978182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.000207"
                                 y3="0.35152"
                                 z3="2.200598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.60053"
                                 y3="-0.190378"
                                 z3="-1.414609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.994622"
                                 y3="1.685038"
                                 z3="-1.808042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.159043"
                                 y3="0.585921"
                                 z3="2.020526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.103893"
                                 y3="-1.018288"
                                 z3="2.254176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.624979"
                                 y3="-1.622874"
                                 z3="-1.395161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.051668"
                                 y3="0.321188"
                                 z3="-1.770117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.097536"
                                 y3="-3.185437"
                                 z3="-0.444037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.935814"
                                 y3="-2.043125"
                                 z3="-1.556675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.172934"
                                 y3="-0.284457"
                                 z3="-0.96146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.277513"
                                 y3="-1.69547"
                                 z3="-1.634435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.484536"
                                 y3="-3.928243"
                                 z3="-0.866349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.083541"
                                 y3="-2.355162"
                                 z3="-0.248664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.251262"
                                 y3="-3.488945"
                                 z3="0.856242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.68385"
                                 y3="-2.315004"
                                 z3="-1.127205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.556629"
                                 y3="-3.237884"
                                 z3="-0.081894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.445666"
                                 y3="-1.836293"
                                 z3="0.584247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24O2/c1-4-19(15-7-11-17(12-8-15)20-5-2)16-9-13-18(14-10-16)21-6-3/h7-14,19H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,20,21,4,18,19,8,10,9,11,12,14,13,15,5,6,16,17,3,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45OOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s1;s2;s18;s19;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 9.573217 0.000000 5.793479 5.796656 0.000000 6.507925 6.636897 1.557910 0.000000 4.257040 6.485779 1.537071 2.554040 0.000000 6.543965 4.261109 1.538284 2.588909 2.540242 0.000000 6.460790 8.122442 2.589774 1.542366 3.101065 3.959360 0.000000 3.690145 7.555260 2.575742 3.526271 1.419616 3.706903 3.526387 0.000000 6.672747 3.686378 2.552123 3.896786 3.148013 1.423844 5.113595 3.998897 0.000000 3.765343 6.453168 2.571621 3.272741 1.415743 3.065228 3.962587 2.427553 3.670772 0.000000 7.473460 3.768617 2.602103 2.965740 3.617535 1.413606 4.501986 4.932169 2.425320 3.767671 0.000000 2.387620 8.449117 3.877643 4.727346 2.467425 4.878860 4.602228 1.408461 5.049173 2.815712 6.036345 0.000000 7.671994 2.387660 3.860392 5.050579 4.447597 2.470240 6.383352 5.335878 1.404068 4.712840 2.815066 6.277589 0.000000 2.501338 7.475118 3.879366 4.542780 2.469840 4.411553 4.949612 2.819890 4.796542 1.412385 5.124244 2.451326 5.757679 0.000000 8.389635 2.500554 3.904350 4.376935 4.803217 2.472771 5.911930 6.082345 2.816823 4.795596 1.416836 7.111032 2.449254 6.041024 0.000000 1.405729 8.417369 4.391193 5.146667 2.854352 5.168166 5.219913 2.443966 5.390068 2.445005 6.119805 1.416166 6.465708 1.418236 7.097307 0.000000 8.480481 1.405527 4.396273 5.248940 5.141846 2.858881 6.725847 6.251571 2.442483 5.199513 2.446523 7.215936 1.418646 6.322434 1.414593 7.250876 0.000000 1.474983 9.902604 6.678356 7.304570 5.170469 7.250218 7.393179 4.909033 7.409436 4.314370 7.985156 3.739179 8.252960 2.902859 8.782142 2.466200 8.907237 0.000000 10.580701 1.474764 6.696219 7.277580 7.459594 5.176562 8.807912 8.648732 4.906951 7.301496 4.321331 9.553065 3.739871 8.345413 2.905411 9.420895 2.465822 10.791537 0.000000 2.409325 11.292367 8.084360 8.716315 6.555190 8.704429 8.673832 6.097574 8.787116 5.804722 9.489894 4.786847 9.619641 4.400723 10.275327 3.731575 10.337375 1.526541 12.213163 0.000000 11.711401 2.409102 8.095855 8.762973 8.800415 6.560337 10.285112 9.923117 6.093756 8.623953 5.811033 10.771500 4.786335 9.580687 4.402831 10.618994 3.731200 11.871741 1.526659 13.236870 0.000000 6.190775 6.184531 1.111142 2.153943 2.141232 2.146429 2.738194 2.608408 2.743516 3.440386 3.335742 4.013092 4.092308 4.607098 4.525457 4.833876 4.826715 7.243739 7.188975 8.563432 8.524809 0.000000 7.583566 6.404278 2.182523 1.108399 3.500736 2.745734 2.175676 4.466209 4.048443 4.231111 2.811924 5.742475 5.040811 5.563259 4.116026 6.207457 5.072269 8.372449 6.936346 9.798986 8.420275 2.524356 0.000000 6.378045 6.646246 2.190444 1.108620 2.788410 2.893840 2.175621 3.947266 4.273862 2.998515 2.909651 4.946600 5.295356 4.223668 4.269951 5.062100 5.297942 6.971294 7.142684 8.423182 8.652389 3.076295 1.780815 0.000000 6.884614 8.370175 2.856400 2.197745 3.497477 4.233805 1.106958 3.628149 5.207292 4.617715 4.948574 4.792920 6.508167 5.588909 6.313471 5.661818 6.987843 7.964589 9.149140 9.182201 10.583720 2.548660 2.538813 3.104276 0.000000 5.522781 8.560285 2.863670 2.199462 2.782129 4.333802 1.104439 2.962065 5.386756 3.520353 5.007883 3.797854 6.710110 4.253059 6.418355 4.370414 7.156696 6.470104 9.310382 7.690905 10.773213 3.097926 3.104535 2.543211 1.786035 0.000000 7.243180 8.776986 3.547329 2.194189 4.099775 4.771845 1.105429 4.573121 6.025039 4.775790 5.060732 5.550737 7.221435 5.721904 6.442802 6.062996 7.405355 8.081970 9.320662 9.344790 10.825063 3.756545 2.512971 2.514669 1.786842 1.787905 0.000000 4.552973 7.871399 2.776589 3.688870 2.179151 3.985135 3.477220 1.097276 4.197353 3.425210 5.288242 2.165934 5.569704 3.917134 6.449450 3.433379 6.567414 5.868888 9.013344 6.951959 10.271826 2.352977 4.477733 4.367034 3.236827 3.078882 4.546736 0.000000 6.219532 4.549267 2.729774 4.243385 3.015432 2.179710 5.207421 3.482092 1.097035 3.747083 3.421403 4.473967 2.162152 4.690606 3.913780 5.000371 3.432403 7.101899 5.866493 8.386696 6.947536 2.615348 4.534643 4.757047 5.154434 5.352791 6.220121 3.552326 0.000000 4.660739 5.847492 2.770550 3.255285 2.174622 2.841601 4.247600 3.424878 3.608002 1.096824 3.136265 3.912309 4.436994 2.167487 4.063693 3.433867 4.633868 4.963416 6.532843 6.487668 7.888643 3.810816 4.057852 2.716535 5.015884 4.007728 4.921140 4.336691 3.990706 0.000000 7.701844 4.654023 2.833616 2.590131 3.867718 2.179340 4.097319 5.221353 3.427555 3.941509 1.094931 6.315225 3.909749 5.299570 2.160864 6.351301 3.426971 8.166321 4.957593 9.684003 6.481850 3.658686 2.338684 2.290677 4.695065 4.674435 4.445953 5.598341 4.340084 3.225955 0.000000 2.566573 9.343852 4.763892 5.592683 3.464898 5.812206 5.266133 2.189419 5.876643 3.910070 7.033043 1.094502 7.103180 3.434782 8.102908 2.165709 8.134245 4.038381 10.505849 4.775721 11.686253 4.709608 6.578728 5.904256 5.297918 4.427026 6.193505 2.514535 5.167710 5.006576 7.330320 0.000000 8.033542 2.565373 4.737549 6.031695 5.176598 3.467655 7.289560 5.877867 2.185667 5.451568 3.909461 6.712681 1.094521 6.344562 3.432322 6.926276 2.167587 8.619204 4.037117 9.901237 4.772812 4.830536 6.046771 6.325166 7.331485 7.565459 8.178621 6.057480 2.510924 5.279031 5.004005 7.441661 0.000000 2.792880 7.703564 4.740931 5.289040 3.450921 5.077546 5.778507 3.913920 5.461143 2.169764 5.572666 3.451075 6.245523 1.094230 6.347515 2.194118 6.656319 2.597791 8.457238 4.114168 9.645068 5.566892 6.271082 4.781927 6.516418 5.095318 6.444649 5.011189 5.474458 2.480084 5.696794 4.347303 6.819322 0.000000 9.194760 2.793835 4.773714 4.979125 5.685662 3.452474 6.511426 7.020195 3.910909 5.553768 2.172910 8.026541 3.449966 6.772754 1.094286 7.923133 2.191069 9.480268 2.602640 10.986554 4.119444 5.446930 4.610575 4.722400 6.989001 7.066942 6.893401 7.418606 5.007885 4.693723 2.468393 9.047366 4.345965 6.964021 0.000000 2.121628 9.201191 6.628514 7.386680 5.175505 6.967340 7.696571 5.096325 6.998658 4.192636 7.642070 4.071130 7.688203 2.844129 8.285913 2.751828 8.309005 1.109894 10.079296 2.188858 11.079685 7.246646 8.402091 7.022790 8.281426 6.873264 8.434001 6.098099 6.744712 4.705469 7.918107 4.505663 7.989835 2.348332 8.970197 0.000000 2.121596 10.018247 6.620191 7.023901 5.175826 7.241514 7.080203 5.096620 7.600791 4.194248 7.836108 4.071320 8.468903 2.844200 8.686814 2.750634 8.981834 1.109934 10.792924 2.188814 11.942184 7.290849 8.094441 6.560186 7.769309 6.148525 7.646273 6.098707 7.422114 4.716730 7.873584 4.506842 8.955990 2.354285 9.295718 1.801541 0.000000 11.029452 2.121507 6.643218 7.050236 7.598724 5.176040 8.560809 8.813949 5.091910 7.566608 4.193957 9.832324 4.070232 8.725216 2.841480 9.796837 2.747754 11.318890 1.109964 12.778373 2.188936 7.084536 6.553425 6.964504 8.864943 9.177327 8.986774 9.096144 6.095915 6.789257 4.696158 10.788862 4.505312 8.909699 2.349575 10.684847 11.262836 0.000000 10.210445 2.121410 6.655314 7.142870 7.292784 5.189089 8.684557 8.554022 5.099399 6.940291 4.209091 9.373218 4.074840 7.917333 2.853898 9.092170 2.753980 10.293210 1.109985 11.721060 2.189253 7.299992 6.893913 6.843070 9.152639 9.117801 9.150677 9.037882 6.098606 6.071657 4.715437 10.373624 4.506051 7.906447 2.363898 9.567058 10.219538 1.801564 0.000000 3.383047 11.723130 8.847393 9.431560 7.342038 9.372598 9.462027 7.024755 9.471827 6.442877 10.046399 5.768655 10.213211 5.033021 10.756001 4.601357 10.836399 2.171589 12.562624 1.105257 13.542916 9.409622 10.502969 9.036192 10.045514 8.494326 10.081593 7.931421 9.151170 6.992407 10.212337 5.841202 10.494927 4.526649 11.396756 2.535326 2.535500 13.171855 11.996709 0.000000 2.660872 12.010092 8.333148 8.842688 6.810823 9.120563 8.608196 6.228076 9.301270 6.183163 9.940079 4.883409 10.242012 4.821756 10.835787 3.999054 10.977668 2.175757 12.936010 1.103402 14.024338 8.757315 9.945529 8.583572 9.087700 7.566323 9.217198 7.003207 8.869723 6.933625 10.058226 4.727778 10.575219 4.661489 11.552945 3.105439 2.533967 13.436146 12.455971 1.793021 0.000000 2.660568 11.342377 8.339474 9.131232 6.810332 8.905809 9.118050 6.227518 8.819430 6.181899 9.788791 4.882903 9.611054 4.821546 10.519329 3.999591 10.438216 2.175615 12.351142 1.103380 13.302896 8.720534 10.195479 8.939402 9.525836 8.161772 9.875622 7.002333 8.315063 6.925899 10.092726 4.726253 9.776364 4.658429 11.294478 2.534044 3.105313 12.958913 11.930326 1.792964 1.788566 0.000000 12.533495 3.383117 8.866782 9.396975 9.606866 7.348678 10.930376 10.790622 7.022234 9.368918 6.451298 11.645805 5.768912 10.333585 5.036879 11.440148 4.601420 12.626634 2.172160 14.005843 1.105278 9.347522 9.001926 9.211758 11.278777 11.450988 11.387309 11.164990 7.928159 8.557312 6.987932 12.592763 5.838768 10.335512 4.533827 11.833234 12.629896 2.536427 2.536053 14.262319 14.793555 14.124431 0.000000 11.438762 2.659762 8.346182 9.134747 8.874480 6.819296 10.649802 9.947146 6.225379 8.594854 6.192608 10.675633 4.883152 9.420314 4.826405 10.437078 4.000525 11.519614 2.175707 12.825533 1.103385 8.805871 8.914581 8.988867 10.975013 11.038894 11.253014 10.360729 6.997672 7.892297 6.930127 11.570103 4.722840 9.414608 4.668182 10.660447 11.648119 3.105413 2.534869 13.082964 13.669720 12.844657 1.793045 0.000000 12.170459 2.660387 8.336494 9.062574 9.125749 6.809372 10.549447 10.170107 6.219667 9.104374 6.181968 11.078266 4.879934 10.103948 4.818675 11.052146 3.996436 12.438298 2.175322 13.791886 1.103336 8.629449 8.655336 9.080380 10.737726 11.087409 11.120512 10.411477 6.995932 8.452558 6.916408 11.941494 4.723218 10.265549 4.660148 11.667179 12.566916 2.533230 3.105361 14.160897 14.562308 13.798952 1.793032 1.788460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H24O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.812565"
                                 y3="-1.23824"
                                 z3="0.299669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.758363"
                                 y3="-1.356663"
                                 z3="0.472327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.013065"
                                 y3="1.967636"
                                 z3="0.292309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.03993"
                                 y3="3.036988"
                                 z3="-0.839399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.246592"
                                 y3="1.086843"
                                 z3="0.284887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.293449"
                                 y3="1.115312"
                                 z3="0.270425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.207782"
                                 y3="4.03241"
                                 z3="-0.683995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.281277"
                                 y3="1.27758"
                                 z3="1.237964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.590547"
                                 y3="0.289361"
                                 z3="1.391527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.425545"
                                 y3="0.075815"
                                 z3="-0.689858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.199996"
                                 y3="1.093358"
                                 z3="-0.813997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.451566"
                                 y3="0.494081"
                                 z3="1.220254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.740794"
                                 y3="-0.514799"
                                 z3="1.432326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.592106"
                                 y3="-0.719466"
                                 z3="-0.728498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.364247"
                                 y3="0.286111"
                                 z3="-0.79673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.612778"
                                 y3="-0.508725"
                                 z3="0.233381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.637405"
                                 y3="-0.52028"
                                 z3="0.332956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.029022"
                                 y3="-2.296635"
                                 z3="-0.704583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.72503"
                                 y3="-1.400226"
                                 z3="-0.640591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.391336"
                                 y3="-2.916542"
                                 z3="-0.404341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.832789"
                                 y3="-2.364545"
                                 z3="-0.223879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.008617"
                                 y3="2.526566"
                                 z3="1.252629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.917424"
                                 y3="3.595539"
                                 z3="-0.84588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.122441"
                                 y3="2.528125"
                                 z3="-1.820872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.136218"
                                 y3="4.58256"
                                 z3="0.273903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.182699"
                                 y3="3.513759"
                                 z3="-0.70204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.201569"
                                 y3="4.776861"
                                 z3="-1.501141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.168799"
                                 y3="2.051654"
                                 z3="2.007493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.898522"
                                 y3="0.275345"
                                 z3="2.242638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.631269"
                                 y3="-0.110496"
                                 z3="-1.422958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.015072"
                                 y3="1.713954"
                                 z3="-1.696911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.248421"
                                 y3="0.639051"
                                 z3="1.956419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.968041"
                                 y3="-1.145506"
                                 z3="2.297511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.688366"
                                 y3="-1.493937"
                                 z3="-1.495484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.038472"
                                 y3="0.300681"
                                 z3="-1.658513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.218195"
                                 y3="-3.050782"
                                 z3="-0.629159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.004042"
                                 y3="-1.853222"
                                 z3="-1.721792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.126045"
                                 y3="-0.381539"
                                 z3="-0.823579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.213711"
                                 y3="-1.748117"
                                 z3="-1.562324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.611525"
                                 y3="-3.722076"
                                 z3="-1.128375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.187793"
                                 y3="-2.155951"
                                 z3="-0.47256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.407567"
                                 y3="-3.344594"
                                 z3="0.612495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.592775"
                                 y3="-2.441272"
                                 z3="-1.022737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.420805"
                                 y3="-3.370286"
                                 z3="-0.033581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.326696"
                                 y3="-2.012748"
                                 z3="0.697883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24O2/c1-4-19(15-7-11-17(12-8-15)20-5-2)16-9-13-18(14-10-16)21-6-3/h7-14,19H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,20,21,4,18,19,8,10,9,11,12,14,13,15,5,6,16,17,3,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45OOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s1;s2;s18;s19;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4581597 0.1220457 0.1041459</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= 15225 NPrTT= 76758 LenC2= 12518 LenP2D= 38880.</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= 258 RedAO= T EigKep= 5.56D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 245 245 245 245 245 MxSgAt= 45 MxSgA2= 45.</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">-887.285954517459</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.412133162262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126178644804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.625047636253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212914473991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.625561742919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000514106666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.666268453821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040706710903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667324198935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001055745114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667365372724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041173789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667393132814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027760090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667563601051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170468237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667567288389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003687338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667565797208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001491181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667567900023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002102815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667567927266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667567928498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667567928708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667567928732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.667567928733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-887.667567929</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.830334509237e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.173216469494e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.848567419918e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221860 IEndB=      221860 NGot=   402653184 MDV=   402514787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402514787 LenY=   402447782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652472 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.21D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.15D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.14D-01 5.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.41D-04 8.45D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.13D-08 9.10D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 8.94D-13 9.22D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.10D-15 3.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 622 with 138 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 220.10 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">288.964 3.398 198.827 17.365 3.889 172.513</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">433.291 9.203 331.664 54.717 11.933 353.230</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">PT5286.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T15:40:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.78239 -18.78200 -9.95533 -9.95510 -9.95273 -9.95220 -9.90502 -9.90147 -9.90050 -9.89939 -9.89931 -9.89851 -9.89796 -9.89730 -9.89597 -9.89512 -9.89479 -9.89125 -9.89078 -9.88941 -9.87546 -0.95801 -0.95760 -0.77822 -0.76540 -0.72599 -0.70057 -0.69398 -0.67101 -0.66983 -0.65928 -0.64872 -0.59962 -0.57439 -0.56996 -0.55023 -0.53937 -0.52286 -0.51956 -0.49751 -0.47698 -0.47421 -0.43028 -0.42637 -0.42562 -0.42516 -0.41159 -0.40006 -0.39181 -0.39036 -0.37932 -0.36836 -0.36783 -0.35799 -0.35287 -0.34824 -0.34539 -0.34311 -0.34234 -0.33677 -0.32948 -0.32226 -0.31324 -0.31011 -0.30660 -0.30282 -0.29118 -0.28322 -0.28049 -0.27160 -0.26947 -0.26246 -0.25716 -0.22000 -0.21901 -0.18730 -0.17712</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.03331 -0.03083 -0.02156 -0.01220 0.06021 0.06148 0.08471 0.08814 0.09143 0.09429 0.09845 0.10071 0.10390 0.10707 0.11450 0.12513 0.12548 0.14227 0.15052 0.15283 0.15476 0.16144 0.16315 0.16496 0.16507 0.16801 0.16953 0.17096 0.17330 0.17912 0.18296 0.18610 0.18662 0.18682 0.19749 0.20027 0.20270 0.20965 0.21192 0.21622 0.22074 0.22585 0.25152 0.26162 0.26694 0.26895 0.27151 0.27190 0.27511 0.27958 0.28428 0.28978 0.29340 0.29984 0.30176 0.30633 0.30937 0.31423 0.31654 0.32261 0.32399 0.33275 0.35090 0.35418 0.36268 0.36351 0.36562 0.37561 0.37930 0.38697 0.39254 0.39866 0.40442 0.40974 0.41868 0.42132 0.42824 0.43220 0.43873 0.44270 0.44384 0.45313 0.45820 0.46714 0.47709 0.47933 0.49319 0.49553 0.50307 0.51940 0.52705 0.54780 0.55003 0.56502 0.57593 0.58419 0.59849 0.62693 0.63004 0.63395 0.64337 0.66120 0.67161 0.68539 0.71390 0.73692 0.74560 0.76161 0.78256 0.82113 0.82534 0.83620 0.83965 0.86261 0.87019 0.87209 0.88218 0.91447 0.92612 0.93075 0.93526 0.94036 0.96188 0.97898 0.98236 1.00946 1.01335 1.04659 1.04913 1.06436 1.06542 1.06978 1.07249 1.07501 1.07794 1.08223 1.08665 1.08857 1.10000 1.12050 1.12789 1.13354 1.14896 1.15391 1.17483 1.20854 1.22388 1.23930 1.27885 1.28146 1.30089 1.31206 1.33179 1.37602 1.44439 1.45589 1.49571 1.53111 1.80792 1.81179 22.29402 22.37311 22.50226 22.50283 22.54914 22.57012 22.58402 22.58838 22.59077 22.62940 22.63009 22.64689 22.65615 22.68356 22.73215 22.74055 22.74133 22.79272 22.80536 41.57402 41.57539</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">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="45">-0.267658 -0.267617 -0.358415 -0.396165 0.537315 0.466808 -0.715308 -0.449645 -0.377665 -0.396017 -0.435343 -0.376207 -0.378210 -0.359821 -0.381493 0.326837 0.327500 -0.241949 -0.240647 -0.686244 -0.686379 0.208989 0.207596 0.201586 0.201897 0.238029 0.214427 0.232677 0.237033 0.239247 0.242308 0.246238 0.245926 0.240725 0.239548 0.206732 0.205427 0.205541 0.205145 0.205521 0.231245 0.231804 0.205282 0.231609 0.231791</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.267658 -0.267617 -0.149426 0.013017 0.537315 0.466808 -0.060956 -0.216968 -0.140631 -0.156770 -0.193035 -0.129969 -0.132284 -0.119096 -0.141946 0.326837 0.327500 0.170210 0.170040 -0.017674 -0.017696</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">-3.10439570e-01 -3.14191015e-01 -1.00051736e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88964376e+02 3.39757572e+00 1.98826698e+02 1.73648565e+01 3.88895850e+00 1.72512922e+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">-3.4224 -0.0006 -0.0003 0.0005 5.3853 9.1252 19.1109 25.7431 38.0371</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">18.4575 25.5800 37.6216 43.6587 65.6486 79.8995 104.1300 113.7189 116.6859 120.3994 134.3995 161.5281 176.2213 190.2222 239.0994 243.0198 243.9400 246.8191 294.0961 308.0150 327.0765 359.9981 369.0240 410.0168 412.3793 418.5963 437.5084 470.0104 510.9247 543.3851 567.8405 601.1477 629.7515 632.6621 697.2657 732.0553 737.9241 763.5576 781.9794 800.8915 808.8824 821.0701 830.5733 832.0530 834.7981 849.8256 853.7462 903.2278 904.1102 918.0020 939.5469 948.5150 962.6585 967.7488 1003.7905 1004.4961 1037.8277 1038.1764 1041.9843 1077.2551 1087.8397 1111.8786 1115.9726 1118.7545 1128.0167 1135.7308 1137.0214 1177.5874 1181.8720 1193.8531 1204.3210 1222.8329 1224.3489 1244.6964 1260.6562 1262.2125 1268.3866 1296.0041 1307.9499 1316.2928 1338.3923 1362.5001 1364.3715 1377.2811 1385.9564 1390.5642 1397.3324 1398.9789 1417.1154 1418.5573 1460.5875 1460.8161 1466.1781 1475.7136 1476.6053 1477.7608 1485.8909 1487.3613 1488.3591 1501.1121 1503.3367 1580.4178 1583.4643 1621.1783 1623.7587 2949.9544 2951.0300 2955.2010 2970.8512 2975.4481 2996.1274 2996.1826 3006.9444 3008.0989 3025.0343 3067.5863 3081.2259 3093.5553 3093.6060 3104.6948 3105.0466 3117.6891 3122.1635 3124.2782 3136.1344 3159.2402 3159.3514 3162.7932 3163.4455</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="45">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>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="45">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">284.17763</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -5.0E-5 0.00116 4.0E-5 1.0 0.0028 -0.00116 -0.0028 1.0</matrix>
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.45816 0.12205 0.10415</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">997751.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="129">26.56 36.80 54.13 62.82 94.45 114.96 149.82 163.62 167.88 173.23 193.37 232.40 253.54 273.69 344.01 349.65 350.97 355.12 423.14 443.16 470.59 517.96 530.94 589.92 593.32 602.27 629.48 676.24 735.11 781.81 816.99 864.92 906.07 910.26 1003.21 1053.26 1061.71 1098.59 1125.09 1152.30 1163.80 1181.34 1195.01 1197.14 1201.09 1222.71 1228.35 1299.54 1300.81 1320.80 1351.80 1364.70 1385.05 1392.37 1444.23 1445.24 1493.20 1493.70 1499.18 1549.93 1565.16 1599.74 1605.63 1609.64 1622.96 1634.06 1635.92 1694.28 1700.45 1717.69 1732.75 1759.38 1761.56 1790.84 1813.80 1816.04 1824.92 1864.66 1881.85 1893.85 1925.65 1960.33 1963.02 1981.60 1994.08 2000.71 2010.45 2012.82 2038.91 2040.98 2101.46 2101.79 2109.50 2123.22 2124.50 2126.17 2137.86 2139.98 2141.41 2159.76 2162.96 2273.87 2278.25 2332.51 2336.22 4244.32 4245.87 4251.87 4274.39 4281.00 4310.75 4310.83 4326.32 4327.98 4352.34 4413.57 4433.19 4450.93 4451.00 4466.96 4467.46 4485.65 4492.09 4495.13 4512.19 4545.44 4545.60 4550.55 4551.49</array>
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               </property>
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.380023</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.401659</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.402604</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.327271</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-887.287545</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-887.265909</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-887.264964</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-887.340297</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">158.551</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.831</scalar>
                     </list>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.794</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.146</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.381</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.086</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.280</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.893</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.376</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.204</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.155</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.094</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.882</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.872</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.781</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.810</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.781</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.768</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.555</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.448</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.918</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.430</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.897</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.834</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7798</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4176 4.4217 5.5501</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9616 -2.5198 -2.4418 -4.4176 4.4217 5.5501</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.6993 -28.7853 2.8637 24.3504 -71.9328 -73.0339 0.1959 -3.4604 -8.2361 15.4730</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9715.1760 -2650.3887 -680.4405 -38.0819 119.8208 -74.7618 18.9616 12.2508 0.8353 -2070.8381 -1822.5915 -541.0510 130.8324 -3.2323 6.5718</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H24O2/c1-4-19(15-7-11-17(12-8-15)20-5-2)16-9-13-18(14-10-16)21-6-3/h7-14,19H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,20,21,4,18,19,8,10,9,11,12,14,13,15,5,6,16,17,3,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45OOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s1;s2;s18;s19;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
