<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256238</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.37668"
                        y3="1.21901"
                        z3="-0.39412"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.36916"
                        y3="0.15169"
                        z3="0.4216"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.38303"
                        y3="-0.62422"
                        z3="-0.1853"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.02961"
                        y3="0.74699"
                        z3="0.18376"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.90241"
                        y3="-0.6265"
                        z3="0.20831"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.19644"
                        y3="0.47157"
                        z3="-0.65199"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.38693"
                        y3="1.82626"
                        z3="-0.69396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.34617"
                        y3="-1.66915"
                        z3="0.41088"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.86438"
                        y3="1.85055"
                        z3="-0.46536"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.52132"
                        y3="0.43974"
                        z3="-0.06327"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.7425"
                        y3="-1.04837"
                        z3="0.19715"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.93444"
                        y3="1.1207"
                        z3="1.6703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.22609"
                        y3="-1.95013"
                        z3="-0.01198"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.28859"
                        y3="0.46459"
                        z3="-0.35359"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.10744"
                        y3="-2.02648"
                        z3="-0.1709"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.92601"
                        y3="-0.79014"
                        z3="-0.1338"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.05349"
                        y3="1.63025"
                        z3="-0.3357"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.29361"
                        y3="-0.8388"
                        z3="0.12599"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.8037"
                        y3="-3.33071"
                        z3="-0.39008"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.43181"
                        y3="1.59995"
                        z3="-0.08139"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.03237"
                        y3="0.36228"
                        z3="0.15097"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.23581"
                        y3="1.30945"
                        z3="0.4742"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.42923"
                        y3="-0.74284"
                        z3="-1.3007"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.7963"
                        y3="-0.36706"
                        z3="1.29308"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.30704"
                        y3="0.18276"
                        z3="-1.73203"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.61537"
                        y3="1.64172"
                        z3="-1.76067"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.82147"
                        y3="2.81893"
                        z3="-0.46772"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.25372"
                        y3="-2.64557"
                        z3="-0.08961"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.14252"
                        y3="-1.84524"
                        z3="1.48033"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.65199"
                        y3="2.22977"
                        z3="0.55401"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.40912"
                        y3="2.57769"
                        z3="-1.16546"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.27224"
                        y3="-1.50806"
                        z3="-0.65633"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.40419"
                        y3="-1.19305"
                        z3="1.06819"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.3323"
                        y3="0.33615"
                        z3="2.32282"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.48961"
                        y3="2.0441"
                        z3="1.87742"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.89308"
                        y3="1.29288"
                        z3="1.97126"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.86307"
                        y3="-2.82886"
                        z3="-0.01496"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.58751"
                        y3="2.59852"
                        z3="-0.52275"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.81278"
                        y3="-1.77589"
                        z3="0.31474"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.3941"
                        y3="-3.61785"
                        z3="0.4922"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.1041"
                        y3="-4.15195"
                        z3="-0.59161"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.49321"
                        y3="-3.27737"
                        z3="-1.24518"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.99832"
                        y3="2.52347"
                        z3="-0.06963"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.92243"
                        y3="1.98313"
                        z3="1.27671"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.20766"
                        y3="0.85242"
                        z3="0.70168"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.25735"
                        y3="1.81278"
                        z3="-0.49652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C20H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H24O2/c1-12-10-17-15(14-5-4-13(22-3)11-16(12)14)8-9-20(2)18(17)6-7-19(20)21/h4-5,10-11,15,17-18H,6-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,22,20,17,8,11,9,7,13,18,15,21,14,6,16,5,3,10,4,1,2/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,16.3,19.3,21.1/rA:46O1OCCCCCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s1s4;s8s10;s4;s5;s6;s13;s14s15;s14;s16;s15;s17;s2s18s20;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s17;s18;s19;s19;s19;s20;s22;s22;s22;/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-31148.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=000256238.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">000256238</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 12 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="46">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 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="46">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">10 21 22 4 5 8 23 7 10 12 6 13 24 9 14 25 9 26 27 11 28 29 30 31 11 32 33 34 35 36 15 37 16 17 16 19 18 20 38 21 39 40 41 42 21 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.2035 1.3801 1.4472 1.5603 1.532 1.5411 1.1226 1.5324 1.5429 1.5357 1.5634 1.5026 1.1204 1.5436 1.5147 1.1234 1.5398 1.1064 1.107 1.543 1.1011 1.1028 1.1082 1.1073 1.5268 1.1047 1.1034 1.0953 1.0972 1.0976 1.3451 1.0853 1.4244 1.3943 1.4832 1.4946 1.3929 1.4019 1.0907 1.4103 1.0878 1.0998 1.0975 1.0998 1.3952 1.0835 1.0937 1.0978 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">21 4 4 4 5 5 8 3 3 3 7 7 10 3 3 3 6 6 13 5 5 5 9 9 14 4 4 4 9 9 26 3 3 3 11 11 28 6 6 6 7 7 30 1 1 4 8 8 8 10 10 32 4 4 4 34 34 35 5 5 15 6 6 16 13 13 16 14 14 15 14 14 20 16 16 21 15 15 15 40 40 41 17 17 21 2 2 18 2 2 2 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">22 5 8 23 8 23 23 7 10 12 10 12 12 6 13 24 13 24 24 9 14 25 14 25 25 9 26 27 26 27 27 11 28 29 28 29 29 7 30 31 30 31 31 4 11 11 10 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 17 17 16 19 19 15 18 18 20 38 38 21 39 39 40 41 42 41 42 42 21 43 43 18 20 20 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">117.7188 109.9395 104.205 108.1085 120.2383 107.1499 106.6779 108.0396 100.8225 114.6533 117.0021 110.919 105.2688 107.0964 113.4922 109.8727 109.5587 109.1096 107.6546 111.4406 109.3336 107.6983 113.8619 107.6561 106.5419 109.9238 110.3749 110.4799 110.4827 110.1001 105.4004 103.8385 111.8982 111.5925 111.7032 111.4494 106.48 113.3179 109.5121 109.4086 109.3582 108.8463 106.1452 127.0288 125.1012 107.8685 106.5386 111.9349 112.3703 110.0761 110.4452 105.5306 112.3252 110.8656 111.2476 107.8533 107.0767 107.2354 120.8983 116.7077 122.3825 118.2407 122.446 119.2708 119.7924 121.9161 118.2912 118.9092 119.9287 121.1579 121.5749 120.3691 118.0559 119.2002 122.0771 118.7223 111.117 112.517 111.3317 107.1071 107.4488 107.049 118.2028 119.8418 121.9554 112.3907 125.8019 121.8073 110.3576 101.808 110.3483 110.982 111.9281 110.9829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="148">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">22 22 21 21 21 5 5 5 8 8 8 23 23 23 4 4 4 8 8 8 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 12 12 12 3 3 7 7 12 12 3 3 3 7 7 7 10 10 10 3 3 3 13 13 13 24 24 24 3 3 6 6 24 24 5 5 5 14 14 14 25 25 25 5 5 9 9 25 25 4 4 4 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 4 4 4 5 5 37 37 6 6 17 17 6 6 16 16 13 13 19 19 13 13 13 16 16 16 14 14 15 15 14 14 38 38 16 16 39 39 17 17 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">21 21 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">18 20 44 45 46 7 10 12 7 10 12 7 10 12 6 13 24 6 13 24 6 13 24 11 28 29 11 28 29 11 28 29 9 26 27 9 26 27 9 26 27 1 11 1 11 1 11 34 35 36 34 35 36 34 35 36 9 14 25 9 14 25 9 14 25 15 37 15 37 15 37 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 6 30 31 6 30 31 6 30 31 10 32 33 10 32 33 10 32 33 8 32 33 8 32 33 16 19 16 19 15 18 15 18 20 38 20 38 14 18 14 18 40 41 42 40 41 42 21 39 21 39 21 43 21 43 2 20 2 20 2 18 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-179.9799 -0.1129 -62.013 -179.9019 62.2122 -66.0588 170.6838 58.18 163.8177 40.5603 -71.9435 50.5986 -72.6588 174.8374 63.55 -175.4131 -54.8336 -175.545 -54.5082 66.0714 -53.7064 67.3305 -172.09 -36.7182 -157.348 83.4492 -160.4109 78.9594 -40.2434 77.5204 -43.1093 -162.3121 58.5581 -63.5598 -179.7347 171.3629 49.245 -66.9299 -67.8931 169.989 53.8141 150.9486 -29.4833 34.1235 -146.3084 -89.5526 90.0154 53.8025 174.547 -66.2154 176.5005 -62.755 56.4826 -56.0407 64.7039 -176.0586 -56.1219 177.125 61.741 -179.6169 53.63 -61.7539 62.7564 -63.9967 -179.3806 -156.7641 24.4383 -37.1209 144.0815 81.4122 -97.3855 52.4813 -69.9092 174.1375 176.7198 54.3293 -61.624 -65.4071 172.2024 56.2491 -37.6505 144.738 -163.0157 19.3728 78.4718 -99.1397 -53.5152 68.9607 -175.4858 68.5386 -168.9854 -53.432 -175.4487 -52.9728 62.5807 17.9575 -102.4144 139.0388 138.7186 18.3467 -100.2001 -102.3069 137.3213 18.7744 -172.7943 -51.233 64.902 7.6272 129.1885 -114.6765 0.2131 -179.9447 178.9413 -1.2166 1.5762 -179.1592 179.2656 -1.4698 178.812 -1.1146 1.2241 -178.7024 19.6173 -159.638 -160.2305 20.5142 109.3063 -10.7907 -130.9644 -70.8493 169.0537 48.88 0.7763 -178.9932 -179.976 0.2546 -0.2765 179.7145 179.6517 -0.3573 -179.9394 0.1874 -0.1622 179.9647 179.6992 -0.4454 -0.2915 179.5638</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 16290 NPrTT= 82344 LenC2= 14296 LenP2D= 45526.</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= 268 RedAO= T EigKep= 3.33D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 276</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="132">0.00147 0.00298 0.00496 0.00565 0.00665 0.00716 0.01057 0.01070 0.01239 0.01341 0.01500 0.01550 0.01650 0.01698 0.01953 0.02003 0.02017 0.02052 0.02067 0.02081 0.02106 0.02117 0.02131 0.02552 0.03093 0.03589 0.03954 0.04029 0.04137 0.04574 0.04721 0.04753 0.04983 0.05127 0.05268 0.05293 0.05452 0.05618 0.05636 0.05685 0.05882 0.06034 0.06668 0.07192 0.07233 0.07260 0.07706 0.07952 0.08272 0.08385 0.08649 0.09946 0.10576 0.10590 0.11194 0.12798 0.14033 0.14951 0.15386 0.15956 0.15984 0.15999 0.16000 0.16000 0.16000 0.16001 0.16011 0.16018 0.16074 0.16163 0.16550 0.17206 0.18863 0.19584 0.20225 0.21629 0.22492 0.22645 0.23551 0.24333 0.24552 0.24823 0.24988 0.25355 0.26016 0.26784 0.26878 0.27624 0.27669 0.28165 0.28943 0.29062 0.29212 0.29362 0.30679 0.31056 0.31248 0.31362 0.31578 0.32832 0.32868 0.32891 0.32952 0.32999 0.33081 0.33303 0.33439 0.33552 0.33597 0.33704 0.33780 0.33940 0.33971 0.34034 0.34080 0.34250 0.34394 0.34594 0.34832 0.35148 0.35445 0.35746 0.38558 0.39515 0.41360 0.43884 0.45446 0.46154 0.47333 0.50015 0.53851 0.90684</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.26569935D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080839 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000200 0.00000197</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000198 0.000020 0.004860 0.000808</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.380721e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">10 21 22 4 5 8 23 7 10 12 6 13 24 9 14 25 9 26 27 11 28 29 30 31 11 32 33 34 35 36 15 37 16 17 16 19 18 20 38 21 39 40 41 42 21 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.2541 1.4069 1.4633 1.5597 1.5407 1.5521 1.1156 1.5429 1.5405 1.5633 1.5631 1.519 1.1148 1.5517 1.5306 1.1169 1.5541 1.1085 1.106 1.5569 1.1036 1.106 1.108 1.1072 1.5476 1.1073 1.105 1.1047 1.1048 1.1026 1.3681 1.0982 1.4379 1.4079 1.4884 1.5174 1.4129 1.4172 1.0945 1.4151 1.0937 1.1074 1.1031 1.1065 1.413 1.0939 1.1078 1.1 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">21 4 4 4 5 5 8 3 3 3 7 7 10 3 3 3 6 6 13 5 5 5 9 9 14 4 4 4 9 9 26 3 3 3 11 11 28 6 6 6 7 7 30 1 1 4 8 8 8 10 10 32 4 4 4 34 34 35 5 5 15 6 6 16 13 13 16 14 14 15 14 14 20 16 16 21 15 15 15 40 40 41 17 17 21 2 2 18 2 2 2 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">22 5 8 23 8 23 23 7 10 12 10 12 12 6 13 24 13 24 24 9 14 25 14 25 25 9 26 27 26 27 27 11 28 29 28 29 29 7 30 31 30 31 31 4 11 11 10 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 17 17 16 19 19 15 18 18 20 38 38 21 39 39 40 41 42 41 42 42 21 43 43 18 20 20 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">117.269 111.9988 104.2114 106.0094 121.12 106.277 106.2251 109.4673 100.9845 113.8801 116.9259 110.6791 104.6842 108.1189 113.8612 108.9774 109.2029 108.7194 107.8597 112.9652 109.8272 104.9761 114.7913 106.966 106.5899 110.4329 109.0604 110.7934 109.4384 110.3022 106.727 102.5713 112.7546 111.1057 111.9328 111.216 107.3144 113.0481 109.4942 109.3554 110.0719 108.3614 106.2769 126.4433 125.2947 108.2611 105.8079 111.6743 114.583 107.8081 110.411 106.4204 112.5198 109.1061 111.5703 107.7735 107.6422 108.0638 122.2252 118.1569 119.5416 118.0361 123.3402 118.5223 118.9814 121.4983 119.474 119.4026 119.483 121.1123 122.1454 119.7195 118.1347 120.929 121.3154 117.7527 111.5984 110.8296 111.5115 107.5916 106.9041 108.2112 118.8395 119.6305 121.529 115.1136 124.8219 120.0644 111.4031 105.2111 111.3845 109.6354 109.4504 109.6696</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">22 22 21 21 21 5 5 5 8 8 8 23 23 23 4 4 4 8 8 8 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 12 12 12 3 3 7 7 12 12 3 3 3 7 7 7 10 10 10 3 3 3 13 13 13 24 24 24 3 3 6 6 24 24 5 5 5 14 14 14 25 25 25 5 5 9 9 25 25 4 4 4 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 4 4 4 5 5 37 37 6 6 17 17 6 6 16 16 13 13 19 19 13 13 13 16 16 16 14 14 15 15 14 14 38 38 16 16 39 39 17 17 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">21 21 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">18 20 44 45 46 7 10 12 7 10 12 7 10 12 6 13 24 6 13 24 6 13 24 11 28 29 11 28 29 11 28 29 9 26 27 9 26 27 9 26 27 1 11 1 11 1 11 34 35 36 34 35 36 34 35 36 9 14 25 9 14 25 9 14 25 15 37 15 37 15 37 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 6 30 31 6 30 31 6 30 31 10 32 33 10 32 33 10 32 33 8 32 33 8 32 33 16 19 16 19 15 18 15 18 20 38 20 38 14 18 14 18 40 41 42 40 41 42 21 39 21 39 21 43 21 43 2 20 2 20 2 18 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-179.7291 0.3983 -61.648 179.6273 60.8714 -62.0069 174.0845 62.472 165.3578 41.4493 -70.1633 53.4863 -70.4222 177.9652 59.0282 -179.4275 -58.9808 -177.3855 -55.8413 64.6054 -56.302 65.2422 -174.3111 -40.3199 -160.8855 78.595 -167.4957 71.9387 -48.5809 71.3957 -49.1699 -169.6894 56.4169 -63.8785 178.9329 170.3831 50.0878 -67.1009 -69.9077 169.797 52.6083 153.4379 -26.8923 34.795 -145.5352 -88.0615 91.6082 55.179 174.7394 -65.9327 179.0052 -61.4344 57.8935 -54.1768 65.3837 -175.2884 -53.4153 177.0239 62.7793 -177.7949 52.6444 -61.6002 64.7587 -64.802 -179.0466 -156.1503 27.0429 -35.2096 147.9836 82.7776 -94.0292 51.6254 -71.486 172.4426 178.6029 55.4916 -60.5798 -63.3805 173.5081 57.4367 -40.0786 143.641 -168.6432 15.0764 73.1281 -103.1523 -52.4546 70.3362 -173.8348 67.6138 -169.5955 -53.7664 -175.2578 -52.467 63.362 22.8919 -94.1443 144.7698 144.0231 26.9869 -94.099 -95.9454 147.0183 25.9324 -177.6225 -58.0115 57.8584 2.703 122.314 -121.8161 0.1842 -177.327 176.9481 -0.563 5.3683 -175.1547 -178.1681 1.3088 175.8502 -3.9071 -0.4131 179.8295 16.5225 -162.9457 -165.9151 14.6167 114.302 -5.5925 -126.2139 -63.1971 176.9084 56.2869 -1.1289 179.5034 178.3389 -1.0288 -0.6818 179.6693 179.0792 -0.5697 -179.8587 0.0204 -0.4691 179.4101 -179.2535 0.8798 0.3884</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.376684"
                                 y3="1.219007"
                                 z3="-0.394115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.369155"
                                 y3="0.151685"
                                 z3="0.421598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.383029"
                                 y3="-0.624216"
                                 z3="-0.1853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.029611"
                                 y3="0.746994"
                                 z3="0.183759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.902412"
                                 y3="-0.626495"
                                 z3="0.208309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.196444"
                                 y3="0.471565"
                                 z3="-0.651989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.386932"
                                 y3="1.82626"
                                 z3="-0.69396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.346171"
                                 y3="-1.669154"
                                 z3="0.410876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.864378"
                                 y3="1.85055"
                                 z3="-0.465361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.52132"
                                 y3="0.439737"
                                 z3="-0.063269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.742496"
                                 y3="-1.048366"
                                 z3="0.197148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.934438"
                                 y3="1.120704"
                                 z3="1.670297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.22609"
                                 y3="-1.950134"
                                 z3="-0.011975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.288589"
                                 y3="0.464591"
                                 z3="-0.353588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.107441"
                                 y3="-2.026476"
                                 z3="-0.170896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.92601"
                                 y3="-0.790135"
                                 z3="-0.133796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.053495"
                                 y3="1.630249"
                                 z3="-0.335698">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.293607"
                                 y3="-0.838801"
                                 z3="0.125989">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.803696"
                                 y3="-3.330714"
                                 z3="-0.390084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.431811"
                                 y3="1.599954"
                                 z3="-0.081393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.032373"
                                 y3="0.362276"
                                 z3="0.150967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.23581"
                                 y3="1.309447"
                                 z3="0.474199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.429226"
                                 y3="-0.742844"
                                 z3="-1.300702">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.796302"
                                 y3="-0.367061"
                                 z3="1.293084">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.307038"
                                 y3="0.182758"
                                 z3="-1.732031">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.615374"
                                 y3="1.641718"
                                 z3="-1.76067">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="2.821474"
                                 y3="2.818931"
                                 z3="-0.467723">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.253716"
                                 y3="-2.645568"
                                 z3="-0.089605">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.14252"
                                 y3="-1.845242"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.651987"
                                 y3="2.229774"
                                 z3="0.554014">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="0.409116"
                                 y3="2.577688"
                                 z3="-1.165458">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.272241"
                                 y3="-1.508064"
                                 z3="-0.656325">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.404193"
                                 y3="-1.193045"
                                 z3="1.06819">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.332298"
                                 y3="0.336154"
                                 z3="2.322824">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.489606"
                                 y3="2.044097"
                                 z3="1.877423">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.893081"
                                 y3="1.29288"
                                 z3="1.971264">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.863069"
                                 y3="-2.828856"
                                 z3="-0.014963">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.587506"
                                 y3="2.598517"
                                 z3="-0.522754">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.812783"
                                 y3="-1.77589"
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                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.394103"
                                 y3="-3.61785"
                                 z3="0.4922">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.104103"
                                 y3="-4.151954"
                                 z3="-0.591609">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.493211"
                                 y3="-3.277365"
                                 z3="-1.245177">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.998317"
                                 y3="2.523465"
                                 z3="-0.069632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.922428"
                                 y3="1.983129"
                                 z3="1.276706">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.207656"
                                 y3="0.852419"
                                 z3="0.701678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.257351"
                                 y3="1.81278"
                                 z3="-0.496515">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C20H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24O2/c1-12-10-17-15(14-5-4-13(22-3)11-16(12)14)8-9-20(2)18(17)6-7-19(20)21/h4-5,10-11,15,17-18H,6-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,22,20,17,8,11,9,7,13,18,15,21,14,6,16,5,3,10,4,1,2/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,16.3,19.3,21.1/rA:46O1OCCCCCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s1s4;s8s10;s4;s5;s6;s13;s14s15;s14;s16;s15;s17;s2s18s20;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s17;s18;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6885444 0.1467289 0.1268816</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.5920 4.1086 1.8234</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.8542 7.8635 -0.0093 -20.5920 4.1086 1.8234</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-247.1403 -6.6318 -5.1797 -35.1901 -14.2057 34.3576 10.7719 0.0245 -2.1880 4.4035</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8868.4828 -1879.9898 -441.4927 -720.6026 83.4088 6.4406 4.5954 -5.4811 -4.3893 -1720.6884 -1511.6840 -402.6410 63.3586 1.1931 9.2754</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24O2/c1-12-10-17-15(14-5-4-13(22-3)11-16(12)14)8-9-20(2)18(17)6-7-19(20)21/h4-5,10-11,15,17-18H,6-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,22,20,17,8,11,9,7,13,18,15,21,14,6,16,5,3,10,4,1,2/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,16.3,19.3,21.1/rA:46O1OCCCCCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s1s4;s8s10;s4;s5;s6;s13;s14s15;s14;s16;s15;s17;s2s18s20;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s17;s18;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.288836 4.842318 2.879341 0.000000 7.349671 4.905944 3.815095 5.069918 2.528949 2.891216 5.282901 4.587805 4.415667 6.202346 5.997144 5.605714 1.368136 2.526700 0.000000 7.669732 3.698498 4.362240 5.276170 2.899364 2.545450 5.126999 5.447053 3.906897 6.620996 6.741506 5.695970 2.461795 1.437882 1.488398 0.000000 7.537201 3.761999 5.034553 5.258080 3.790250 2.587227 4.526577 6.433794 2.983369 6.752355 7.394486 5.517544 4.275796 1.407878 3.806367 2.445995 0.000000 9.047944 2.381569 5.766882 6.633650 4.280198 3.845478 6.400449 6.807482 5.056393 8.012893 8.136985 6.938152 3.737162 2.462464 2.526870 1.412944 2.805697 0.000000 8.602803 5.136412 5.054053 6.435565 3.933608 4.375278 6.730344 5.552405 5.915085 7.430895 7.004244 6.984552 2.518651 3.895300 1.517397 2.596210 5.034834 2.984562 0.000000 8.945143 2.499261 6.303037 6.629327 4.940909 3.892965 5.943451 7.629407 4.397914 8.131265 8.694820 6.797584 5.132224 2.472644 4.337332 2.849257 1.417241 2.450048 5.261882 0.000000 9.617412 1.406883 6.603287 7.217075 5.130477 4.376089 6.748051 7.783510 5.259261 8.681214 9.014993 7.419775 4.906804 2.848316 3.828093 2.460568 2.436624 1.415132 4.395863 1.413022 0.000000 11.810391 1.463329 8.982147 9.448194 7.521667 6.662598 8.828852 10.189125 7.284417 10.949764 11.389485 9.522828 7.349081 5.153711 6.232545 4.909448 4.303320 3.719991 6.575166 2.887650 2.450947 0.000000 3.662263 8.141927 1.115596 2.153342 2.140483 2.657338 2.661107 2.149715 3.178939 2.649423 2.696260 3.536638 2.814375 4.062438 3.945462 4.530773 5.235654 5.935272 5.081729 6.504653 6.790685 9.175044 0.000000 5.239558 6.435382 2.175637 2.796174 1.114773 2.191890 3.413447 2.999081 2.872529 4.107240 4.216100 2.758685 2.142139 2.801293 2.977756 3.169918 3.864151 4.398662 4.342728 4.931425 5.146516 7.436581 3.068356 0.000000 5.335737 6.126960 2.701040 3.344349 2.143094 1.116859 2.827994 4.160654 2.160196 4.493416 4.945343 4.416532 2.697833 2.136921 3.031220 2.888838 3.159704 4.161234 4.348337 4.376368 4.768425 7.045822 2.363732 3.072210 0.000000 3.126906 8.471788 2.789754 2.174061 3.456304 2.897943 1.108547 4.061273 2.188801 2.812590 3.946129 3.505681 4.641241 4.317843 5.457586 5.392118 4.928111 6.677637 6.813550 6.324735 7.078237 9.179541 2.449568 4.102260 2.686898 0.000000 3.027403 8.818351 3.507182 2.194379 4.038567 3.541929 1.105976 4.632186 2.198008 2.963724 4.402585 2.749444 5.489083 4.785270 6.309495 6.037013 5.094838 7.240337 7.781090 6.486503 7.437012 9.361769 3.693972 4.231747 3.842232 1.777017 0.000000 4.534107 9.187783 2.225293 3.436223 3.105615 4.438345 4.662721 1.103551 5.158128 3.383447 2.219294 4.157427 3.106278 5.539320 4.424920 5.523324 6.863452 6.839528 5.126086 7.971562 7.952942 10.393920 2.450465 3.565648 4.431844 4.726173 5.555836 0.000000 4.227630 9.076934 2.206479 2.859680 2.923632 4.359846 4.319523 1.105978 4.770901 3.042477 2.212100 2.889388 3.448593 5.410119 4.762341 5.585528 6.581002 6.869065 5.706052 7.706805 7.826424 10.177861 3.082813 2.812865 4.767877 4.783063 5.025289 1.779745 0.000000 4.989343 6.556668 3.453619 2.876922 2.935130 2.186956 2.196560 4.784982 1.107991 4.356260 5.326120 2.858449 4.298885 2.819140 4.753294 4.120090 2.952106 5.141150 6.266565 4.273727 5.209442 7.097975 3.962705 2.773594 3.082170 3.101779 2.493470 5.602968 4.873856 0.000000 5.231147 6.556974 3.916380 3.489569 3.540727 2.184600 2.173795 5.437298 1.107236 4.773417 5.835947 4.125946 4.690185 2.855180 4.978647 4.251029 2.832883 5.233236 6.425142 4.183147 5.212581 7.030371 3.925304 3.892474 2.463566 2.461637 2.536058 6.101342 5.847190 1.772376 0.000000 2.798603 10.844610 2.980956 3.242263 4.473739 5.353782 4.346796 2.218886 5.481334 2.160857 1.107295 4.230853 5.028490 6.781484 6.343982 7.175906 7.928849 8.577382 7.233120 9.227461 9.506413 11.908521 2.833045 4.994087 5.182473 4.160071 4.938094 2.425815 3.082233 6.046447 6.281954 0.000000 2.838098 11.180696 3.366713 3.262734 4.736315 5.819162 4.679252 2.253066 5.778311 2.192901 1.104986 3.561164 5.466570 7.174228 6.832328 7.602864 8.252571 8.973536 7.792563 9.537263 9.852959 12.207335 3.778065 4.860654 5.979231 4.890708 5.076341 2.846691 2.459746 6.033172 6.723586 1.771679 0.000000 3.523579 9.279707 2.875030 2.233138 3.487894 4.415532 3.532364 2.757408 4.100810 2.670452 2.947607 1.104686 4.673754 5.492977 5.830568 6.134989 6.292106 7.370654 7.082982 7.505464 7.980551 10.129137 3.885784 2.994700 5.102851 4.372503 3.789540 3.809569 2.252060 3.836913 5.150344 4.043997 2.998219 0.000000 3.048793 9.491626 3.552947 2.189748 4.155473 4.482682 2.798564 3.987591 3.561181 2.715774 3.779025 1.104816 5.600852 5.610325 6.628936 6.600989 6.097582 7.806301 8.040218 7.389521 8.155208 10.137605 4.332425 3.795403 5.152930 3.750904 2.538618 5.088220 3.839888 3.212913 4.397018 4.730130 3.964683 1.784954 0.000000 4.245615 7.859724 2.941559 2.219686 2.886617 3.312800 2.807017 3.633961 2.785404 3.447231 4.135644 1.102648 4.280103 4.169241 5.150151 5.040320 4.722352 6.174408 6.564505 5.921896 6.556970 8.575498 3.906647 2.233294 4.227416 3.857119 3.054854 4.622195 3.326482 2.209813 3.788419 5.117166 4.524940 1.781711 1.786598 0.000000 6.200964 7.010961 2.751493 4.269594 2.255646 3.471269 5.024673 2.870490 4.771364 4.983056 4.340967 4.896395 1.098236 3.975122 2.135320 3.466088 5.373683 4.638081 2.723548 6.207662 5.892567 8.316722 2.945012 2.805006 3.515946 5.150433 6.077585 2.421817 3.118859 5.181524 5.599542 4.620842 5.085517 4.815813 5.977208 4.817990 0.000000 7.182634 4.651119 5.171052 5.074402 4.153384 2.811967 4.114730 6.633599 2.602409 6.547863 7.399895 5.294756 4.938362 2.169771 4.692473 3.443184 1.094505 3.900048 6.010726 2.160883 3.419146 4.946144 5.369649 4.200080 3.389951 4.559848 4.479276 7.196071 6.808019 2.484937 2.192638 7.954875 8.238952 6.194707 5.693254 4.537035 6.017470 0.000000 9.818544 2.540054 6.401219 7.416778 4.939072 4.732799 7.314488 7.280091 6.042645 8.729269 8.689652 7.722004 4.101423 3.465562 2.771489 2.190694 3.898976 1.093747 2.637863 3.424739 2.154151 4.000175 6.552116 5.057146 4.966125 7.555964 8.202734 7.170184 7.307875 6.143920 6.271894 9.088455 9.498326 8.044519 8.648473 6.986220 4.821885 4.993127 0.000000 9.356370 4.808842 5.779511 7.095645 4.544246 5.024540 7.432916 6.208239 6.511867 8.157522 7.720328 7.440358 3.221591 4.326791 2.183132 2.932180 5.313309 2.922469 1.107447 5.320805 4.281964 6.265396 5.961112 4.710557 5.179387 7.636684 8.439688 5.830237 6.184358 6.700523 7.041494 8.047336 8.427279 7.479133 8.498569 6.908456 3.437441 6.345540 2.297490 0.000000 8.485582 6.235124 5.002528 6.494467 4.148377 4.864362 6.981142 5.218475 6.386321 7.296106 6.655941 7.098393 2.630150 4.682549 2.170221 3.519987 5.930986 4.070451 1.103141 6.287901 5.483247 7.676628 4.988908 4.610633 4.756084 7.008134 8.059580 4.604525 5.399609 6.791788 6.988908 6.795686 7.390531 7.064728 8.181274 6.822351 2.367390 6.844150 3.721977 1.783763 0.000000 9.161329 4.940996 5.697997 7.052652 4.613429 4.753685 7.159263 6.326686 6.292152 8.046147 7.696703 7.740107 3.286114 4.164342 2.181360 2.882650 5.171111 3.013271 1.106547 5.264540 4.327379 6.356954 5.545076 5.153970 4.530543 7.114060 8.213155 5.874377 6.606880 6.747183 6.635926 7.822180 8.558847 7.938440 8.759957 7.325526 3.553250 6.161300 2.574409 1.778631 1.790066 0.000000 9.597145 2.797311 7.197175 7.361386 5.894075 4.762292 6.546919 8.559586 5.003466 8.870089 9.550384 7.451168 6.194683 3.452661 5.430884 3.942970 2.176752 3.451236 6.332854 1.093925 2.193157 2.592729 7.403548 5.827966 5.245065 6.948087 6.946698 8.964926 8.620663 4.782590 4.627738 10.104790 10.377107 8.217700 7.925877 6.545373 7.277619 2.474252 4.336476 6.346617 7.370642 6.291124 0.000000 11.657381 2.133495 8.967250 9.294349 7.514356 6.683936 8.690574 10.163366 7.138215 10.824393 11.330676 9.201969 7.509923 5.213156 6.512638 5.145436 4.236848 4.092854 7.014880 2.876198 2.777363 1.107830 9.272600 7.284663 7.218087 9.158513 9.130582 10.468163 10.064915 6.790807 6.920250 11.936035 12.089318 9.808404 9.748971 8.198972 8.505766 4.748474 4.500667 6.666502 8.102026 6.952642 2.383654 0.000000 12.845612 2.048425 9.924243 10.460758 8.439576 7.656920 9.887517 11.077523 8.348508 11.954688 12.328898 10.524189 8.142238 6.134379 6.952573 5.731135 5.369688 4.429797 7.096273 3.960961 3.329969 1.100014 10.112030 8.346127 8.010356 10.224948 10.443856 11.222788 11.042229 8.164498 8.113262 12.836165 13.138518 11.084972 11.166860 9.568339 9.055426 6.042850 4.468223 6.677626 8.183877 6.819651 3.686401 1.804527 0.000000 11.732958 2.133244 9.068343 9.467272 7.683776 6.639078 8.689161 10.373313 7.161276 10.948136 11.484654 9.663260 7.594851 5.197389 6.515379 5.138125 4.222029 4.086267 6.940774 2.870383 2.771542 1.107802 9.156147 7.714722 6.906120 8.947520 9.183142 10.597214 10.464771 7.074084 6.748222 11.945722 12.356364 10.361022 10.223022 8.766317 8.596559 4.729342 4.498871 6.791646 8.039588 6.613033 2.386525 1.808823 1.804884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6800506 0.1422767 0.1229616</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= 255 256 256 257 257 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 16290 NPrTT= 82344 LenC2= 14219 LenP2D= 45170.</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= 268 RedAO= T EigKep= 3.39D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 255 256 256 256 257 MxSgAt= 46 MxSgA2= 46.</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">-925.294814447602</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.401287025361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106472577759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.644517484996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243230459635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.078697096217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.565820388778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.650252590958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.571555494741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.712839531248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062586940289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713258118575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000418587327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713333425639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075307064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713344269130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010843490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713222083386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000122185743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713229616586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007533200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713227343533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002273053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713230099690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002756157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713230121032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713230122936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713230123092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713230123164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.713230123144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-925.713230123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.219186662567e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.774168744553e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.116581553930e+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=      237330 IEndB=      237330 NGot=   402653184 MDV=   402504587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504587 LenY=   402432322</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">-1.07224168e+00 -1.82465154e-01 3.03872381e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 6 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">0.054551330 0.052163809 -0.021650673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009751403 -0.005656736 0.002425376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000781629 0.002992660 0.004026417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003022293 -0.004714269 -0.014807438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000690727 0.002971705 -0.003707458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002396418 -0.000888951 0.000228227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005999450 0.008780364 -0.001660139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002758043 -0.007167793 0.001642138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003187583 0.005224418 -0.002191271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050286853 -0.039645421 0.017285262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004396560 -0.012759968 0.002809817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004340517 -0.000481047 0.006702955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014120461 0.006850154 0.000609544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005361343 0.002160416 -0.000498519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013289425 -0.000997870 -0.005018395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011241099 -0.006668253 0.001570346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003260743 0.006940729 -0.000916503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000875425 0.004269718 -0.001913646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004498423 -0.009231626 -0.000956287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002711152 0.004625757 -0.000195340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001298701 -0.014582865 0.001541427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006333503 -0.011891057 0.002314607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000414090 0.003124772 0.005252266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001325685 0.000633562 -0.004705451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002929578 -0.001380556 0.005302680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000366947 -0.002600179 -0.000896679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000517381 0.000714451 0.000711313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075817 -0.002095212 -0.000526855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000744091 0.000834114 0.002412529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001673735 -0.000108635 -0.000812489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943415 0.000337454 -0.000047535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000522455 0.002039051 -0.001899033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002393833 0.001485882 0.000927232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002629910 -0.004425097 0.004212769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003623836 0.004020366 -0.000880281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002762196 0.000733308 0.002250046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001201394 -0.009153641 -0.000331816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001535114 0.001516450 0.000034526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002555515 -0.002076430 0.000415309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004440823 -0.002196351 0.003189324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004397982 -0.001683627 0.000644326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003761254 0.000188095 -0.002409393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004368670 0.005714534 0.000288621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101103 0.008215217 0.004714301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005052017 0.006653598 0.000299823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002140407 0.007214998 -0.005785983</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054551330</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009877935</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726088045229</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726113426546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025381317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726116692268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003265722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725992413749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000124278520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725997023964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004610215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725993732922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003291042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725997923556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004190634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725998009928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725998010636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725998010818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725998010824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725998010852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-925.725998011</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.209563692220e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.732167555241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.096108746662e+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=      237330 IEndB=      237330 NGot=   402653184 MDV=   402504587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504587 LenY=   402432322</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">
                  <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="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.788954 -18.754292 -9.982326 -9.959327 -9.949437 -9.915615 -9.911096 -9.910152 -9.906976 -9.906667 -9.906459 -9.905646 -9.904747 -9.902722 -9.902333 -9.901577 -9.896810 -9.895639 -9.895373 -9.894255 -9.893568 -9.889586 -0.964093 -0.949325 -0.797052 -0.779589 -0.741065 -0.725614 -0.700091 -0.681936 -0.668817 -0.657763 -0.636939 -0.617725 -0.609333 -0.593368 -0.561509 -0.549282 -0.543135 -0.510757 -0.500160 -0.485091 -0.467225 -0.446487 -0.433796 -0.431058 -0.426385 -0.412271 -0.410396 -0.404666 -0.392392 -0.389444 -0.384944 -0.382973 -0.377366 -0.369695 -0.358568 -0.355319 -0.353910 -0.344773 -0.343009 -0.336739 -0.334124 -0.331464 -0.322844 -0.321618 -0.309552 -0.305558 -0.298075 -0.295409 -0.288738 -0.277556 -0.276308 -0.274023 -0.267253 -0.254837 -0.241776 -0.197903 -0.191512 -0.180822 -0.062303 -0.057484 -0.025191 0.018387 0.046162 0.071084 0.080146 0.087136 0.090248 0.091007 0.092664 0.103055 0.106491 0.108904 0.113554 0.119128 0.126010 0.128903 0.134702 0.142855 0.145987 0.149415 0.152112 0.157856 0.159156 0.163293 0.166123 0.168921 0.169565 0.176955 0.180528 0.186934 0.187601 0.196159 0.199506 0.202380 0.209561 0.210786 0.217197 0.221454 0.227558 0.231982 0.238333 0.239786 0.248168 0.250591 0.260748 0.263875 0.267294 0.275916 0.286374 0.288843 0.291172 0.294914 0.300446 0.305149 0.310191 0.319159 0.327449 0.333220 0.337048 0.344508 0.345037 0.347757 0.357824 0.361418 0.371673 0.375835 0.380716 0.385789 0.394050 0.398276 0.403872 0.412153 0.413521 0.418963 0.421494 0.424668 0.437965 0.442854 0.446645 0.451184 0.459373 0.469078 0.473632 0.486693 0.492437 0.501375 0.509370 0.509809 0.522381 0.528324 0.537470 0.554826 0.559311 0.567930 0.572024 0.584756 0.596091 0.603087 0.617827 0.628508 0.632065 0.643324 0.650879 0.674558 0.708196 0.724386 0.730219 0.759140 0.761636 0.776576 0.792506 0.819500 0.827652 0.834369 0.861127 0.870210 0.882486 0.888768 0.893670 0.904270 0.908493 0.938131 0.954622 0.963585 0.974222 0.982320 1.006310 1.007126 1.024661 1.031805 1.041253 1.044617 1.046731 1.068172 1.080949 1.092098 1.095883 1.102248 1.107686 1.118979 1.127292 1.138435 1.151843 1.172141 1.184160 1.196822 1.207857 1.219306 1.226834 1.242820 1.277057 1.289016 1.300328 1.324557 1.343626 1.379178 1.416601 1.461982 1.467165 1.475473 1.594014 1.636938 1.711917 1.797875 22.330864 22.469096 22.509652 22.516060 22.570609 22.583748 22.596831 22.620026 22.626330 22.639155 22.648864 22.675260 22.684200 22.707308 22.728618 22.738357 22.746610 22.756895 22.798840 22.813370 41.554628 41.563490</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">29.116519 29.116721 15.955187 15.956235 15.958323 15.956748 15.953473 15.954679 15.957405 15.956783 15.956571 15.955969 15.953187 15.954131 15.957256 15.953943 15.952657 15.953814 15.957277 15.956931 15.955972 15.955756 2.537495 2.655019 1.368058 1.446476 1.501744 1.401870 1.445431 1.613945 1.552798 1.482217 1.539556 1.527729 1.493504 1.483740 1.489473 1.436967 1.477803 1.381311 1.355998 1.430777 1.244345 1.290135 1.048298 1.303926 1.321791 1.256369 1.160271 1.496356 1.182471 1.184863 1.279643 1.289005 1.226187 0.985565 1.277429 1.264159 1.080291 1.480475 1.259404 1.401572 1.349544 1.184874 1.363276 1.390250 1.262256 1.378099 1.510819 1.574684 1.347128 1.882639 1.365183 1.520578 1.517958 1.490266 1.215478 1.446622 2.185329 1.493200 2.009331 1.397033 1.519715 1.566472 1.887655 1.084606 1.174441 1.266300 1.190885 1.128991 1.174914 1.228380 1.200004 1.212911 1.199927 1.213568 1.127932 1.541019 1.259037 1.055182 1.299235 1.220189 1.233077 1.284138 1.319365 1.169069 1.231162 1.216429 1.269632 1.201661 1.348853 1.510269 1.597446 1.573313 1.374058 1.315674 1.584624 1.434889 1.503309 1.300426 1.459133 1.130921 1.507462 1.625326 1.425880 1.357934 1.443404 1.438581 1.443888 1.404653 1.515020 1.523854 1.864067 1.395937 1.909902 1.733584 1.435022 1.743065 1.870953 1.802743 1.675509 1.507838 1.685808 1.621627 2.079697 1.876392 1.953724 2.024133 2.114138 1.666430 2.087604 2.182642 1.797735 1.910599 1.885799 1.629759 1.968599 2.137336 1.999659 2.128254 1.758287 2.194518 2.527572 1.834943 1.898168 2.156701 2.150694 2.299933 2.124678 1.868646 2.228541 2.474276 2.170222 2.023794 2.327032 2.014027 1.943910 1.951786 2.150661 2.314345 1.834513 3.110325 2.341886 2.450916 2.281000 2.272455 2.182398 2.331247 2.294999 2.196647 2.316587 2.303654 2.682854 2.400566 2.270479 2.420905 2.736774 2.682298 2.829302 2.694543 2.496251 2.919728 2.924252 2.586547 2.985354 2.970533 2.776439 2.846309 2.955334 3.039141 2.959701 2.990399 2.637678 2.857352 2.567380 2.856632 2.738736 2.833531 2.842333 2.708446 2.674008 2.855854 2.744464 2.890284 2.716770 2.795532 2.930100 2.829430 2.728781 2.987412 2.905546 2.757529 2.898506 2.924225 2.940321 2.794517 2.784339 2.768742 2.988052 2.872980 3.064160 3.055606 3.221924 3.214204 5.117987 5.342115 57.410381 57.414166 57.405177 57.394219 57.406614 57.406757 57.412389 57.407779 57.402256 57.404836 57.402847 57.407529 57.373620 57.397198 57.395784 57.392213 57.402196 57.395550 57.398389 57.380063 105.842978 105.841483</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.209563692220D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5736.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-24T17:33:13.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O C 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="46">-0.138344 -0.261288 -0.149244 0.307105 -0.176947 -0.229861 -0.530996 -0.545654 -0.497899 0.023694 -0.522685 -0.820946 -0.435441 0.305406 0.316516 0.172982 -0.392774 -0.555976 -0.850939 -0.439205 0.328827 -0.538448 0.233153 0.251898 0.238177 0.218735 0.223954 0.226718 0.227872 0.219730 0.202459 0.251204 0.246105 0.232359 0.243306 0.238755 0.242727 0.241113 0.268592 0.224681 0.234874 0.233858 0.246344 0.221475 0.242771 0.221257</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="75">-9.91562 -9.91110 -9.91015 -9.90698 -9.90667 -9.90646 -9.90565 -9.90475 -9.90272 -9.90233 -9.90158 -9.89681 -9.89564 -9.89537 -9.89425 -9.89357 -9.88959 -0.96409 -0.94932 -0.79705 -0.77959 -0.74106 -0.72561 -0.70009 -0.68194 -0.66882 -0.65776 -0.63694 -0.61772 -0.60933 -0.59337 -0.56151 -0.54928 -0.54314 -0.51076 -0.50016 -0.48509 -0.46722 -0.44649 -0.43380 -0.43106 -0.42639 -0.41227 -0.41040 -0.40467 -0.39239 -0.38944 -0.38494 -0.38297 -0.37737 -0.36969 -0.35857 -0.35532 -0.35391 -0.34477 -0.34301 -0.33674 -0.33412 -0.33146 -0.32284 -0.32162 -0.30955 -0.30556 -0.29807 -0.29541 -0.28874 -0.27756 -0.27631 -0.27402 -0.26725 -0.25484 -0.24178 -0.19790 -0.19151 -0.18082</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.06230 -0.05748 -0.02519 0.01839 0.04616 0.07108 0.08015 0.08714 0.09025 0.09101 0.09266 0.10305 0.10649 0.10890 0.11355 0.11913 0.12601 0.12890 0.13470 0.14285 0.14599 0.14941 0.15211 0.15786 0.15916 0.16329 0.16612 0.16892 0.16956 0.17695 0.18053 0.18693 0.18760 0.19616 0.19951 0.20238 0.20956 0.21079 0.21720 0.22145 0.22756 0.23198 0.23833 0.23979 0.24817 0.25059 0.26075 0.26387 0.26729 0.27592 0.28637 0.28884 0.29117 0.29491 0.30045 0.30515 0.31019 0.31916 0.32745 0.33322 0.33705 0.34451 0.34504 0.34776 0.35782 0.36142 0.37167 0.37584 0.38072 0.38579 0.39405 0.39828 0.40387 0.41215 0.41352 0.41896 0.42149 0.42467 0.43796 0.44285 0.44665 0.45118 0.45937 0.46908 0.47363 0.48669 0.49244 0.50138 0.50937 0.50981 0.52238 0.52832 0.53747 0.55483 0.55931 0.56793 0.57202 0.58476 0.59609 0.60309 0.61783 0.62851 0.63206 0.64332 0.65088 0.67456 0.70820 0.72439 0.73022 0.75914 0.76164 0.77658 0.79251 0.81950 0.82765 0.83437 0.86113 0.87021 0.88249 0.88877 0.89367 0.90427 0.90849 0.93813 0.95462 0.96358 0.97422 0.98232 1.00631 1.00713 1.02466 1.03181 1.04125 1.04462 1.04673 1.06817 1.08095 1.09210 1.09588 1.10225 1.10769 1.11898 1.12729 1.13843 1.15184 1.17214 1.18416 1.19682 1.20786 1.21931 1.22683 1.24282 1.27706 1.28902 1.30033 1.32456 1.34363 1.37918 1.41660 1.46198 1.46717 1.47547 1.59401 1.63694 1.71192 1.79788 22.33086 22.46910 22.50965 22.51606 22.57061 22.58375 22.59683 22.62003 22.62633 22.63915 22.64886 22.67526 22.68420 22.70731 22.72862 22.73836 22.74661 22.75689 22.79884 22.81337 41.55463 41.56349</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="268">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="268">-18.78895 -18.75429 -9.98233 -9.95933 -9.94944 -9.91562 -9.91110 -9.91015 -9.90698 -9.90667 -9.90646 -9.90565 -9.90475 -9.90272 -9.90233 -9.90158 -9.89681 -9.89564 -9.89537 -9.89425 -9.89357 -9.88959 -0.96409 -0.94932 -0.79705 -0.77959 -0.74106 -0.72561 -0.70009 -0.68194 -0.66882 -0.65776 -0.63694 -0.61772 -0.60933 -0.59337 -0.56151 -0.54928 -0.54314 -0.51076 -0.50016 -0.48509 -0.46722 -0.44649 -0.43380 -0.43106 -0.42639 -0.41227 -0.41040 -0.40467 -0.39239 -0.38944 -0.38494 -0.38297 -0.37737 -0.36969 -0.35857 -0.35532 -0.35391 -0.34477 -0.34301 -0.33674 -0.33412 -0.33146 -0.32284 -0.32162 -0.30955 -0.30556 -0.29807 -0.29541 -0.28874 -0.27756 -0.27631 -0.27402 -0.26725 -0.25484 -0.24178 -0.19790 -0.19151 -0.18082 -0.06230 -0.05748 -0.02519 0.01839 0.04616 0.07108 0.08015 0.08714 0.09025 0.09101 0.09266 0.10305 0.10649 0.10890 0.11355 0.11913 0.12601 0.12890 0.13470 0.14285 0.14599 0.14941 0.15211 0.15786 0.15916 0.16329 0.16612 0.16892 0.16956 0.17695 0.18053 0.18693 0.18760 0.19616 0.19951 0.20238 0.20956 0.21079 0.21720 0.22145 0.22756 0.23198 0.23833 0.23979 0.24817 0.25059 0.26075 0.26387 0.26729 0.27592 0.28637 0.28884 0.29117 0.29491 0.30045 0.30515 0.31019 0.31916 0.32745 0.33322 0.33705 0.34451 0.34504 0.34776 0.35782 0.36142 0.37167 0.37584 0.38072 0.38579 0.39405 0.39828 0.40387 0.41215 0.41352 0.41896 0.42149 0.42467 0.43796 0.44285 0.44665 0.45118 0.45937 0.46908 0.47363 0.48669 0.49244 0.50138 0.50937 0.50981 0.52238 0.52832 0.53747 0.55483 0.55931 0.56793 0.57202 0.58476 0.59609 0.60309 0.61783 0.62851 0.63206 0.64332 0.65088 0.67456 0.70820 0.72439 0.73022 0.75914 0.76164 0.77658 0.79251 0.81950 0.82765 0.83437 0.86113 0.87021 0.88249 0.88877 0.89367 0.90427 0.90849 0.93813 0.95462 0.96358 0.97422 0.98232 1.00631 1.00713 1.02466 1.03181 1.04125 1.04462 1.04673 1.06817 1.08095 1.09210 1.09588 1.10225 1.10769 1.11898 1.12729 1.13843 1.15184 1.17214 1.18416 1.19682 1.20786 1.21931 1.22683 1.24282 1.27706 1.28902 1.30033 1.32456 1.34363 1.37918 1.41660 1.46198 1.46717 1.47547 1.59401 1.63694 1.71192 1.79788 22.33086 22.46910 22.50965 22.51606 22.57061 22.58375 22.59683 22.62003 22.62633 22.63915 22.64886 22.67526 22.68420 22.70731 22.72862 22.73836 22.74661 22.75689 22.79884 22.81337 41.55463 41.56349</array>
                        <matrix cols="268"
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               <property>
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                            dictRef="x:d"
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                         units="nonsi:debye">-1.070809 -0.1967587 0.3719386</array>
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                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24O2/c1-12-10-17-15(14-5-4-13(22-3)11-16(12)14)8-9-20(2)18(17)6-7-19(20)21/h4-5,10-11,15,17-18H,6-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,22,20,17,8,11,9,7,13,18,15,21,14,6,16,5,3,10,4,1,2/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,16.3,19.3,21.1/rA:46O1OCCCCCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s1s4;s8s10;s4;s5;s6;s13;s14s15;s14;s16;s15;s17;s2s18s20;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s17;s18;s19;s19;s19;s20;s22;s22;s22;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256238</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H24O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.42774"
                        y3="1.24447"
                        z3="-0.52455"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.50764"
                        y3="0.12956"
                        z3="0.27337"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.40533"
                        y3="-0.62578"
                        z3="-0.12155"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.07896"
                        y3="0.75068"
                        z3="0.16858"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.91287"
                        y3="-0.6299"
                        z3="0.2608"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.19734"
                        y3="0.49045"
                        z3="-0.56142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.40272"
                        y3="1.84409"
                        z3="-0.68449"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.38976"
                        y3="-1.66557"
                        z3="0.47747"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.87356"
                        y3="1.8787"
                        z3="-0.40922"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.55174"
                        y3="0.42944"
                        z3="-0.14897"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.77884"
                        y3="-1.08378"
                        z3="0.08259"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.07743"
                        y3="1.14994"
                        z3="1.67998"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.21749"
                        y3="-1.95653"
                        z3="0.00811"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.30446"
                        y3="0.47226"
                        z3="-0.26624"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.13456"
                        y3="-2.04726"
                        z3="-0.1804"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.95319"
                        y3="-0.80484"
                        z3="-0.14095"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.09169"
                        y3="1.6368"
                        z3="-0.18723"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.35487"
                        y3="-0.85915"
                        z3="0.0286"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.82014"
                        y3="-3.38731"
                        z3="-0.37214"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.49533"
                        y3="1.58673"
                        z3="0.00213"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.12527"
                        y3="0.32572"
                        z3="0.10048"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.35014"
                        y3="1.32372"
                        z3="0.34769"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.44496"
                        y3="-0.76053"
                        z3="-1.22827"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.81604"
                        y3="-0.39439"
                        z3="1.3461"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.31617"
                        y3="0.18537"
                        z3="-1.62921"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.57966"
                        y3="1.62746"
                        z3="-1.75717"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.85169"
                        y3="2.83422"
                        z3="-0.48142"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.23754"
                        y3="-2.68052"
                        z3="0.07182"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.28065"
                        y3="-1.73042"
                        z3="1.57614"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.67898"
                        y3="2.27536"
                        z3="0.60687"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.40809"
                        y3="2.59305"
                        z3="-1.11563"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.15022"
                        y3="-1.51942"
                        z3="-0.86524"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.57429"
                        y3="-1.24374"
                        z3="0.8327"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.53973"
                        y3="0.37876"
                        z3="2.32178"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.6529"
                        y3="2.08435"
                        z3="1.80776"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.05429"
                        y3="1.32491"
                        z3="2.05201"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.82365"
                        y3="-2.87204"
                        z3="0.03109"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.61776"
                        y3="2.61926"
                        z3="-0.27723"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.87998"
                        y3="-1.81434"
                        z3="0.11892"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.50285"
                        y3="-3.61987"
                        z3="0.46825"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.0788"
                        y3="-4.20182"
                        z3="-0.43464"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.42963"
                        y3="-3.40282"
                        z3="-1.29557"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.0664"
                        y3="2.51777"
                        z3="0.06302"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.07716"
                        y3="1.95778"
                        z3="1.21414"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.3755"
                        y3="0.94609"
                        z3="0.47446"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.28549"
                        y3="1.92219"
                        z3="-0.5823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <formula concise="C20H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H24O2/c1-12-10-17-15(14-5-4-13(22-3)11-16(12)14)8-9-20(2)18(17)6-7-19(20)21/h4-5,10-11,15,17-18H,6-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,22,20,17,8,11,9,7,13,18,15,21,14,6,16,5,3,10,4,1,2/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,16.3,19.3,21.1/rA:46O1OCCCCCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s1s4;s8s10;s4;s5;s6;s13;s14s15;s14;s16;s15;s17;s2s18s20;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s17;s18;s19;s19;s19;s20;s22;s22;s22;/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-31838.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=000256238-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">000256238</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 12 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="46">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 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="46">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000203 0.000039 0.008376 0.002286</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">-7.661476e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1789.3764588058</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="5.427735"
                                 y3="1.244469"
                                 z3="-0.524552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.507638"
                                 y3="0.129561"
                                 z3="0.273365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.405334"
                                 y3="-0.625775"
                                 z3="-0.121547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.078963"
                                 y3="0.750681"
                                 z3="0.168578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.912874"
                                 y3="-0.629896"
                                 z3="0.260799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.197336"
                                 y3="0.490453"
                                 z3="-0.561423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.402718"
                                 y3="1.844085"
                                 z3="-0.684486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.38976"
                                 y3="-1.665574"
                                 z3="0.477466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.873561"
                                 y3="1.878701"
                                 z3="-0.409223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.551741"
                                 y3="0.429442"
                                 z3="-0.148966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.778836"
                                 y3="-1.083782"
                                 z3="0.082592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.077432"
                                 y3="1.149938"
                                 z3="1.679983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.217485"
                                 y3="-1.956533"
                                 z3="0.008112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.304462"
                                 y3="0.472255"
                                 z3="-0.266244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.134561"
                                 y3="-2.047264"
                                 z3="-0.180404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.953186"
                                 y3="-0.804837"
                                 z3="-0.140954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.091686"
                                 y3="1.636795"
                                 z3="-0.187228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.354868"
                                 y3="-0.859146"
                                 z3="0.028604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.820135"
                                 y3="-3.387309"
                                 z3="-0.372137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.495328"
                                 y3="1.58673"
                                 z3="0.002129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.125268"
                                 y3="0.325724"
                                 z3="0.100476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.350137"
                                 y3="1.323715"
                                 z3="0.347689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.44496"
                                 y3="-0.760528"
                                 z3="-1.228265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.816036"
                                 y3="-0.394392"
                                 z3="1.3461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.316168"
                                 y3="0.185365"
                                 z3="-1.629213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.579662"
                                 y3="1.627463"
                                 z3="-1.757167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.851692"
                                 y3="2.834222"
                                 z3="-0.481423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.237543"
                                 y3="-2.680517"
                                 z3="0.071824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.280648"
                                 y3="-1.730423"
                                 z3="1.576136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.678977"
                                 y3="2.275361"
                                 z3="0.606869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.408088"
                                 y3="2.593049"
                                 z3="-1.115632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.150222"
                                 y3="-1.519422"
                                 z3="-0.865244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.57429"
                                 y3="-1.243741"
                                 z3="0.832699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.53973"
                                 y3="0.378764"
                                 z3="2.321779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.652895"
                                 y3="2.084354"
                                 z3="1.807759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.054294"
                                 y3="1.324914"
                                 z3="2.052009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.823654"
                                 y3="-2.872041"
                                 z3="0.031089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.617761"
                                 y3="2.619259"
                                 z3="-0.277234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.879975"
                                 y3="-1.814336"
                                 z3="0.118921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.502851"
                                 y3="-3.619871"
                                 z3="0.468251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.078797"
                                 y3="-4.201821"
                                 z3="-0.434639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.429628"
                                 y3="-3.402824"
                                 z3="-1.295568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.066403"
                                 y3="2.51777"
                                 z3="0.063022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.077163"
                                 y3="1.957781"
                                 z3="1.214137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.375496"
                                 y3="0.946089"
                                 z3="0.474455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.285491"
                                 y3="1.92219"
                                 z3="-0.582297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24O2/c1-12-10-17-15(14-5-4-13(22-3)11-16(12)14)8-9-20(2)18(17)6-7-19(20)21/h4-5,10-11,15,17-18H,6-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,22,20,17,8,11,9,7,13,18,15,21,14,6,16,5,3,10,4,1,2/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,16.3,19.3,21.1/rA:46O1OCCCCCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s1s4;s8s10;s4;s5;s6;s13;s14s15;s14;s16;s15;s17;s2s18s20;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s17;s18;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 11.020983 0.000000 3.577029 7.958744 0.000000 2.498196 8.609674 1.559673 0.000000 4.951160 6.465285 1.540663 2.570299 0.000000 5.284598 5.777010 2.512909 2.984023 1.563082 0.000000 3.088017 8.150509 2.533203 1.542906 3.038714 2.590593 0.000000 3.691305 9.078979 1.552125 2.455666 2.693425 3.989901 3.826498 0.000000 4.599571 6.651700 2.949828 2.543635 2.596832 1.551669 1.554120 4.436142 0.000000 1.254073 10.072706 2.391923 1.540488 3.812015 4.374321 2.627983 2.476229 3.961956 0.000000 2.492077 10.359544 2.425893 2.502442 3.896592 4.887035 3.847954 1.556901 4.926394 1.547591 0.000000 3.223792 8.759176 2.617324 1.563251 3.141211 3.708608 2.554955 3.077451 3.122967 2.457185 3.230470 0.000000 6.138147 6.099113 2.564062 3.942437 1.519007 2.512472 4.438427 3.219981 3.913263 4.950083 4.644692 4.541433 0.000000 6.781262 4.251506 3.871588 4.413729 2.531618 1.530640 3.974925 5.211443 2.596597 5.857534 6.288836 4.842319 2.879341 0.000000 7.349672 4.905943 3.815095 5.069918 2.528949 2.891216 5.282901 4.587806 4.415667 6.202346 5.997143 5.605714 1.368137 2.526700 0.000000 7.669733 3.698498 4.362240 5.276170 2.899364 2.545450 5.126999 5.447053 3.906897 6.620996 6.741506 5.695970 2.461795 1.437882 1.488398 0.000000 7.537201 3.761998 5.034553 5.258080 3.790250 2.587227 4.526577 6.433794 2.983369 6.752354 7.394485 5.517544 4.275796 1.407877 3.806366 2.445995 0.000000 9.047944 2.381568 5.766883 6.633650 4.280198 3.845478 6.400449 6.807482 5.056393 8.012893 8.136985 6.938152 3.737163 2.462464 2.526870 1.412944 2.805697 0.000000 8.602803 5.136412 5.054053 6.435565 3.933608 4.375278 6.730344 5.552405 5.915085 7.430895 7.004244 6.984552 2.518651 3.895301 1.517397 2.596211 5.034834 2.984561 0.000000 8.945143 2.499260 6.303038 6.629328 4.940909 3.892966 5.943452 7.629408 4.397914 8.131265 8.694820 6.797585 5.132225 2.472645 4.337332 2.849257 1.417241 2.450049 5.261883 0.000000 9.617412 1.406882 6.603288 7.217075 5.130476 4.376089 6.748051 7.783510 5.259261 8.681213 9.014993 7.419775 4.906805 2.848316 3.828093 2.460568 2.436624 1.415132 4.395863 1.413023 0.000000 11.810392 1.463329 8.982147 9.448194 7.521667 6.662598 8.828853 10.189126 7.284417 10.949764 11.389485 9.522829 7.349081 5.153711 6.232545 4.909448 4.303320 3.719991 6.575167 2.887650 2.450947 0.000000 3.662263 8.141926 1.115596 2.153342 2.140482 2.657338 2.661107 2.149715 3.178939 2.649423 2.696260 3.536638 2.814374 4.062438 3.945462 4.530772 5.235654 5.935272 5.081729 6.504653 6.790684 9.175044 0.000000 5.239558 6.435382 2.175636 2.796174 1.114773 2.191891 3.413447 2.999081 2.872528 4.107240 4.216099 2.758685 2.142139 2.801293 2.977756 3.169919 3.864151 4.398663 4.342728 4.931426 5.146516 7.436582 3.068355 0.000000 5.335737 6.126960 2.701040 3.344349 2.143094 1.116860 2.827994 4.160654 2.160197 4.493416 4.945343 4.416532 2.697832 2.136921 3.031220 2.888838 3.159704 4.161234 4.348336 4.376369 4.768425 7.045822 2.363732 3.072210 0.000000 3.126906 8.471788 2.789753 2.174061 3.456304 2.897943 1.108548 4.061273 2.188802 2.812590 3.946128 3.505682 4.641241 4.317844 5.457587 5.392118 4.928112 6.677638 6.813550 6.324736 7.078238 9.179542 2.449568 4.102260 2.686899 0.000000 3.027404 8.818350 3.507182 2.194378 4.038567 3.541929 1.105976 4.632186 2.198007 2.963724 4.402585 2.749445 5.489082 4.785270 6.309495 6.037013 5.094837 7.240337 7.781090 6.486503 7.437011 9.361769 3.693972 4.231747 3.842232 1.777017 0.000000 4.534106 9.187783 2.225293 3.436223 3.105615 4.438346 4.662720 1.103551 5.158128 3.383446 2.219293 4.157427 3.106278 5.539320 4.424921 5.523325 6.863452 6.839528 5.126087 7.971562 7.952942 10.393920 2.450465 3.565648 4.431844 4.726173 5.555836 0.000000 4.227630 9.076934 2.206479 2.859681 2.923632 4.359847 4.319523 1.105978 4.770901 3.042478 2.212100 2.889388 3.448593 5.410119 4.762341 5.585528 6.581002 6.869065 5.706052 7.706806 7.826423 10.177861 3.082813 2.812865 4.767877 4.783063 5.025290 1.779745 0.000000 4.989344 6.556667 3.453620 2.876922 2.935130 2.186957 2.196561 4.784983 1.107991 4.356260 5.326120 2.858450 4.298885 2.819140 4.753294 4.120090 2.952106 5.141151 6.266566 4.273727 5.209442 7.097975 3.962705 2.773595 3.082171 3.101780 2.493471 5.602969 4.873856 0.000000 5.231147 6.556973 3.916379 3.489569 3.540727 2.184599 2.173795 5.437297 1.107236 4.773416 5.835946 4.125946 4.690184 2.855180 4.978647 4.251028 2.832883 5.233236 6.425142 4.183148 5.212581 7.030371 3.925304 3.892473 2.463566 2.461637 2.536057 6.101341 5.847190 1.772376 0.000000 2.798603 10.844609 2.980956 3.242263 4.473740 5.353782 4.346795 2.218886 5.481334 2.160857 1.107295 4.230854 5.028490 6.781484 6.343983 7.175906 7.928849 8.577382 7.233121 9.227462 9.506413 11.908522 2.833046 4.994087 5.182473 4.160071 4.938094 2.425815 3.082234 6.046447 6.281954 0.000000 2.838098 11.180695 3.366712 3.262734 4.736314 5.819161 4.679251 2.253066 5.778310 2.192901 1.104986 3.561164 5.466569 7.174228 6.832328 7.602863 8.252571 8.973536 7.792563 9.537263 9.852959 12.207335 3.778065 4.860654 5.979231 4.890707 5.076341 2.846690 2.459746 6.033172 6.723585 1.771678 0.000000 3.523579 9.279707 2.875030 2.233137 3.487894 4.415532 3.532363 2.757408 4.100810 2.670452 2.947606 1.104686 4.673754 5.492977 5.830568 6.134989 6.292107 7.370655 7.082983 7.505465 7.980551 10.129138 3.885784 2.994700 5.102851 4.372503 3.789540 3.809569 2.252061 3.836913 5.150343 4.043997 2.998219 0.000000 3.048793 9.491625 3.552947 2.189748 4.155473 4.482681 2.798563 3.987591 3.561180 2.715774 3.779025 1.104816 5.600852 5.610324 6.628936 6.600989 6.097581 7.806300 8.040218 7.389521 8.155208 10.137605 4.332425 3.795402 5.152930 3.750903 2.538618 5.088220 3.839888 3.212913 4.397017 4.730131 3.964684 1.784954 0.000000 4.245614 7.859724 2.941558 2.219685 2.886617 3.312800 2.807017 3.633961 2.785404 3.447231 4.135644 1.102647 4.280102 4.169240 5.150150 5.040320 4.722351 6.174408 6.564505 5.921897 6.556969 8.575498 3.906646 2.233294 4.227416 3.857119 3.054854 4.622195 3.326482 2.209814 3.788418 5.117165 4.524939 1.781711 1.786598 0.000000 6.200964 7.010961 2.751494 4.269594 2.255646 3.471269 5.024673 2.870490 4.771364 4.983056 4.340966 4.896395 1.098237 3.975123 2.135320 3.466089 5.373683 4.638081 2.723548 6.207663 5.892567 8.316723 2.945012 2.805006 3.515946 5.150433 6.077585 2.421818 3.118859 5.181525 5.599542 4.620842 5.085517 4.815814 5.977208 4.817990 0.000000 7.182634 4.651118 5.171052 5.074401 4.153384 2.811966 4.114730 6.633599 2.602409 6.547863 7.399895 5.294756 4.938362 2.169770 4.692472 3.443184 1.094505 3.900049 6.010725 2.160884 3.419146 4.946145 5.369648 4.200080 3.389951 4.559849 4.479276 7.196071 6.808019 2.484936 2.192638 7.954875 8.238951 6.194707 5.693253 4.537035 6.017470 0.000000 9.818544 2.540054 6.401220 7.416778 4.939072 4.732799 7.314488 7.280091 6.042645 8.729269 8.689651 7.722004 4.101424 3.465562 2.771489 2.190694 3.898975 1.093747 2.637863 3.424740 2.154151 4.000175 6.552116 5.057146 4.966125 7.555964 8.202734 7.170185 7.307875 6.143920 6.271893 9.088455 9.498325 8.044519 8.648473 6.986220 4.821886 4.993127 0.000000 9.356370 4.808842 5.779511 7.095645 4.544245 5.024540 7.432915 6.208239 6.511867 8.157522 7.720327 7.440358 3.221591 4.326790 2.183132 2.932180 5.313308 2.922469 1.107447 5.320806 4.281964 6.265396 5.961111 4.710557 5.179386 7.636684 8.439688 5.830237 6.184358 6.700523 7.041493 8.047336 8.427278 7.479133 8.498569 6.908456 3.437440 6.345540 2.297490 0.000000 8.485583 6.235124 5.002529 6.494468 4.148377 4.864363 6.981142 5.218475 6.386321 7.296106 6.655942 7.098393 2.630151 4.682549 2.170221 3.519987 5.930986 4.070451 1.103140 6.287902 5.483247 7.676628 4.988908 4.610633 4.756084 7.008135 8.059580 4.604526 5.399610 6.791789 6.988908 6.795687 7.390531 7.064729 8.181275 6.822351 2.367390 6.844150 3.721977 1.783762 0.000000 9.161329 4.940996 5.697998 7.052652 4.613429 4.753684 7.159263 6.326687 6.292152 8.046146 7.696703 7.740107 3.286114 4.164342 2.181360 2.882649 5.171110 3.013270 1.106547 5.264540 4.327378 6.356953 5.545076 5.153970 4.530542 7.114060 8.213155 5.874378 6.606880 6.747183 6.635925 7.822181 8.558847 7.938441 8.759957 7.325526 3.553251 6.161300 2.574409 1.778631 1.790067 0.000000 9.597145 2.797310 7.197174 7.361386 5.894075 4.762291 6.546919 8.559585 5.003466 8.870088 9.550383 7.451168 6.194683 3.452661 5.430883 3.942970 2.176752 3.451236 6.332854 1.093924 2.193156 2.592729 7.403547 5.827966 5.245064 6.948087 6.946697 8.964926 8.620662 4.782590 4.627738 10.104790 10.377106 8.217700 7.925876 6.545373 7.277619 2.474252 4.336476 6.346617 7.370642 6.291123 0.000000 11.657381 2.133495 8.967250 9.294349 7.514356 6.683936 8.690574 10.163366 7.138215 10.824392 11.330676 9.201969 7.509923 5.213155 6.512637 5.145436 4.236848 4.092854 7.014880 2.876198 2.777363 1.107830 9.272600 7.284664 7.218087 9.158514 9.130582 10.468163 10.064915 6.790807 6.920251 11.936035 12.089317 9.808404 9.748971 8.198972 8.505766 4.748474 4.500667 6.666502 8.102026 6.952641 2.383655 0.000000 12.845613 2.048426 9.924244 10.460758 8.439577 7.656921 9.887518 11.077524 8.348508 11.954688 12.328898 10.524189 8.142239 6.134379 6.952573 5.731136 5.369688 4.429798 7.096273 3.960962 3.329969 1.100015 10.112030 8.346128 8.010357 10.224949 10.443856 11.222788 11.042229 8.164498 8.113263 12.836166 13.138518 11.084973 11.166860 9.568340 9.055427 6.042851 4.468223 6.677627 8.183877 6.819651 3.686401 1.804527 0.000000 11.732958 2.133244 9.068344 9.467272 7.683776 6.639078 8.689161 10.373313 7.161276 10.948135 11.484654 9.663261 7.594852 5.197389 6.515379 5.138125 4.222029 4.086267 6.940775 2.870383 2.771542 1.107802 9.156147 7.714723 6.906120 8.947520 9.183142 10.597215 10.464771 7.074084 6.748222 11.945722 12.356364 10.361023 10.223022 8.766317 8.596560 4.729342 4.498871 6.791646 8.039588 6.613033 2.386525 1.808823 1.804885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H24O2</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="-5.40073"
                                 y3="-1.257102"
                                 z3="-0.546821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.526882"
                                 y3="-0.0767"
                                 z3="0.263135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.39074"
                                 y3="0.629815"
                                 z3="-0.128923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.055444"
                                 y3="-0.753125"
                                 z3="0.150764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.898454"
                                 y3="0.640856"
                                 z3="0.253962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.175361"
                                 y3="-0.46867"
                                 z3="-0.576287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.37181"
                                 y3="-1.835736"
                                 z3="-0.71014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.382122"
                                 y3="1.658692"
                                 z3="0.477433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.842542"
                                 y3="-1.862397"
                                 z3="-0.43461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.530195"
                                 y3="-0.439173"
                                 z3="-0.164904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.767247"
                                 y3="1.070777"
                                 z3="0.077777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.051755"
                                 y3="-1.163551"
                                 z3="1.659171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.211676"
                                 y3="1.973845"
                                 z3="0.01135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.326198"
                                 y3="-0.442846"
                                 z3="-0.280459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.139804"
                                 y3="2.074803"
                                 z3="-0.176019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.966522"
                                 y3="0.837494"
                                 z3="-0.145488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.120994"
                                 y3="-1.602771"
                                 z3="-0.209798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.367768"
                                 y3="0.899704"
                                 z3="0.024955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.816661"
                                 y3="3.420684"
                                 z3="-0.357582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.524222"
                                 y3="-1.544939"
                                 z3="-0.019587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.145876"
                                 y3="-0.280606"
                                 z3="0.088317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.377147"
                                 y3="-1.265841"
                                 z3="0.328904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.430915"
                                 y3="0.772503"
                                 z3="-1.234626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.800403"
                                 y3="0.397955"
                                 z3="1.337522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.295865"
                                 y3="-0.156462"
                                 z3="-1.64183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.549845"
                                 y3="-1.612333"
                                 z3="-1.781249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.814362"
                                 y3="-2.830263"
                                 z3="-0.514573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.236422"
                                 y3="2.677586"
                                 z3="0.079373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.273765"
                                 y3="1.716111"
                                 z3="1.576591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.645673"
                                 y3="-2.265295"
                                 z3="0.578584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.372197"
                                 y3="-2.568435"
                                 z3="-1.146129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.141189"
                                 y3="1.510992"
                                 z3="-0.866935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.563954"
                                 y3="1.219972"
                                 z3="0.828772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.519276"
                                 y3="-0.400191"
                                 z3="2.3065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.621135"
                                 y3="-2.102629"
                                 z3="1.779822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.027606"
                                 y3="-1.334589"
                                 z3="2.030246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.823824"
                                 y3="2.885177"
                                 z3="0.040897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.653529"
                                 y3="-2.587617"
                                 z3="-0.307243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.886592"
                                 y3="1.85761"
                                 z3="0.122528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.49759"
                                 y3="3.651469"
                                 z3="0.484743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.070032"
                                 y3="4.230775"
                                 z3="-0.414307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.426315"
                                 y3="3.447023"
                                 z3="-1.280661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.101353"
                                 y3="-2.472652"
                                 z3="0.034606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.108065"
                                 y3="-1.90808"
                                 z3="1.190537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.399977"
                                 y3="-0.882472"
                                 z3="0.45882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.316693"
                                 y3="-1.857819"
                                 z3="-0.605512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24O2/c1-12-10-17-15(14-5-4-13(22-3)11-16(12)14)8-9-20(2)18(17)6-7-19(20)21/h4-5,10-11,15,17-18H,6-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,22,20,17,8,11,9,7,13,18,15,21,14,6,16,5,3,10,4,1,2/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,16.3,19.3,21.1/rA:46O1OCCCCCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s1s4;s8s10;s4;s5;s6;s13;s14s15;s14;s16;s15;s17;s2s18s20;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s17;s18;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6800506 0.1422767 0.1229616</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= 16290 NPrTT= 82344 LenC2= 14219 LenP2D= 45170.</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= 268 RedAO= T EigKep= 3.39D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 255 256 256 256 257 MxSgAt= 46 MxSgA2= 46.</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">-925.327988971760</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.406144836946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078155865186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.625576388611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219431551664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.666269561544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.959306827067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.613023968273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.946754406729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725450704274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112426736001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.725872237277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000421533002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726124242738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252005461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726133931665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009688927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726003169846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000130761819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726009185165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006015319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726004623066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004562099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726010755334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006132268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726010931300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726010936555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726010936594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726010936643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-925.726010936674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-925.726010937</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.209563019802e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.732167507177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.096108735454e+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=      237778 IEndB=      237778 NGot=   402653184 MDV=   402504139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504139 LenY=   402431874</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 402652452 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= 770000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.32D+02 1.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.82D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.94D-01 6.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.32D-04 1.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.64D-08 1.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.73D-12 1.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.44D-15 3.48D-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 635 with 141 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 221.50 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">311.971 -12.342 216.122 5.288 1.603 136.395</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.821 -17.456 404.787 18.441 7.501 245.046</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">PT7781.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-24T18:05:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.78895 -18.75429 -9.98233 -9.95933 -9.94944 -9.91562 -9.91110 -9.91015 -9.90698 -9.90667 -9.90646 -9.90565 -9.90475 -9.90272 -9.90233 -9.90158 -9.89681 -9.89564 -9.89537 -9.89426 -9.89357 -9.88959 -0.96409 -0.94933 -0.79705 -0.77959 -0.74107 -0.72561 -0.70009 -0.68194 -0.66882 -0.65776 -0.63694 -0.61773 -0.60933 -0.59337 -0.56151 -0.54928 -0.54314 -0.51076 -0.50016 -0.48509 -0.46723 -0.44649 -0.43380 -0.43106 -0.42639 -0.41227 -0.41040 -0.40467 -0.39239 -0.38944 -0.38494 -0.38297 -0.37737 -0.36970 -0.35857 -0.35532 -0.35391 -0.34477 -0.34301 -0.33674 -0.33412 -0.33146 -0.32284 -0.32162 -0.30955 -0.30556 -0.29807 -0.29541 -0.28874 -0.27756 -0.27631 -0.27402 -0.26725 -0.25484 -0.24178 -0.19790 -0.19151 -0.18082</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.06230 -0.05748 -0.02519 0.01839 0.04616 0.07108 0.08014 0.08714 0.09025 0.09101 0.09266 0.10305 0.10649 0.10890 0.11355 0.11913 0.12601 0.12890 0.13470 0.14285 0.14599 0.14941 0.15211 0.15786 0.15916 0.16329 0.16612 0.16892 0.16956 0.17695 0.18053 0.18693 0.18760 0.19616 0.19951 0.20238 0.20956 0.21078 0.21720 0.22145 0.22756 0.23198 0.23833 0.23978 0.24817 0.25059 0.26075 0.26387 0.26729 0.27592 0.28637 0.28884 0.29117 0.29491 0.30044 0.30515 0.31019 0.31916 0.32745 0.33322 0.33705 0.34451 0.34504 0.34776 0.35782 0.36142 0.37167 0.37583 0.38072 0.38579 0.39405 0.39827 0.40387 0.41215 0.41352 0.41896 0.42149 0.42467 0.43796 0.44286 0.44664 0.45118 0.45937 0.46908 0.47363 0.48669 0.49244 0.50137 0.50937 0.50981 0.52238 0.52832 0.53747 0.55482 0.55931 0.56793 0.57202 0.58475 0.59609 0.60308 0.61783 0.62851 0.63206 0.64333 0.65088 0.67455 0.70819 0.72438 0.73022 0.75914 0.76164 0.77657 0.79251 0.81950 0.82765 0.83437 0.86113 0.87021 0.88249 0.88877 0.89367 0.90427 0.90849 0.93813 0.95462 0.96358 0.97422 0.98232 1.00631 1.00712 1.02466 1.03181 1.04125 1.04462 1.04673 1.06817 1.08095 1.09210 1.09588 1.10225 1.10768 1.11898 1.12729 1.13844 1.15184 1.17214 1.18416 1.19682 1.20786 1.21931 1.22683 1.24282 1.27706 1.28901 1.30033 1.32456 1.34363 1.37918 1.41660 1.46198 1.46717 1.47547 1.59402 1.63694 1.71192 1.79787 22.33086 22.46910 22.50965 22.51606 22.57061 22.58375 22.59683 22.62003 22.62633 22.63915 22.64886 22.67526 22.68420 22.70731 22.72862 22.73836 22.74661 22.75689 22.79884 22.81337 41.55463 41.56349</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O C 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="46">-0.180378 -0.268189 -0.125072 0.294660 -0.177026 -0.213634 -0.520094 -0.537032 -0.495410 0.044331 -0.510628 -0.795229 -0.426289 0.292291 0.299036 0.188748 -0.405913 -0.547948 -0.834158 -0.414068 0.323956 -0.535987 0.220534 0.246918 0.228182 0.213275 0.225384 0.226486 0.221566 0.216823 0.204883 0.248475 0.247136 0.228407 0.240273 0.237108 0.227786 0.242518 0.259342 0.224949 0.229665 0.232491 0.239687 0.219141 0.243506 0.219497</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C 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="22">-0.180378 -0.268189 0.095462 0.294660 0.069892 0.014548 -0.081435 -0.088980 -0.073705 0.044331 -0.015017 -0.089441 -0.198503 0.292291 0.299036 0.188748 -0.163395 -0.288605 -0.147052 -0.174380 0.323956 0.146157</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">1.06937181e+00 2.00989971e-01 3.73767652e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.11970977e+02 -1.23422840e+01 2.16121903e+02 5.28810857e+00 1.60322298e+00 1.36395336e+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">-0.0007 0.0004 0.0008 3.8866 8.4785 14.9855 34.9365 57.0432 78.2848</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">34.9128 57.0246 78.2831 89.8939 104.0166 116.3245 155.4447 167.5261 182.2022 186.7918 203.1266 219.5534 232.8045 243.4201 256.2187 269.5113 278.4421 287.0804 320.3543 365.8558 379.1455 383.8430 405.0074 419.0215 441.4900 479.5525 497.1904 511.4588 522.0970 541.2686 554.8587 569.1483 579.4483 610.6362 644.4037 667.6642 694.7845 707.0923 726.2120 788.3667 809.3641 816.0304 820.3859 835.2492 857.3161 870.5069 888.4913 896.1318 920.9335 934.3307 963.9702 977.9064 989.5339 1000.3499 1004.5105 1011.7132 1029.8260 1045.8948 1050.6425 1058.8656 1074.3213 1080.2619 1112.3426 1117.6936 1122.8246 1135.0685 1146.2559 1153.4106 1171.3313 1182.8803 1192.3093 1198.5710 1208.5718 1228.2279 1239.8452 1247.9111 1250.4775 1258.9542 1273.4652 1279.5258 1291.3679 1295.5254 1311.2055 1320.5051 1328.4891 1343.5900 1350.0587 1370.2843 1383.3626 1385.1429 1397.9184 1420.9440 1426.4478 1439.6398 1460.8106 1465.3937 1465.5888 1471.7695 1473.8514 1474.6589 1477.9775 1487.5381 1490.0477 1491.7363 1570.0975 1620.9839 1651.1778 1654.8089 2891.4144 2908.7801 2928.0216 2956.4511 2970.1096 2977.7969 2981.3353 2987.0485 2999.4057 3007.0750 3031.2778 3042.6778 3044.9590 3048.4794 3056.2082 3071.6321 3079.1409 3084.4201 3087.2730 3106.9174 3122.2559 3140.9545 3163.0686 3165.6372</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">4.2720 4.5897 3.6083 3.3394 3.9532 3.1733 2.9657 1.7637 3.0513 2.4477 1.3989 1.5933 1.3481 2.7477 2.3402 2.9559 2.8687 3.2548 3.0380 3.0143 2.5651 4.1628 3.9508 3.1428 3.8252 2.9202 4.4959 3.7085 3.0330 2.2997 3.3970 4.0884 3.8768 3.9325 3.6387 3.7712 3.4753 3.7771 3.0978 2.1910 1.8259 1.4537 1.7701 1.9523 2.0680 3.9339 1.6041 2.5357 2.0086 1.4498 2.0062 1.9848 1.9653 1.8737 2.6523 3.4943 2.3112 1.7216 2.3667 2.4551 2.1548 2.2221 1.2607 2.0675 1.6243 2.1087 1.4980 1.7827 1.3947 1.9199 1.9432 1.4445 2.2904 1.9469 1.6090 1.9775 1.6856 1.6200 1.3612 1.4159 1.4719 1.4815 1.4639 1.5137 1.3872 1.6598 1.9598 1.5331 5.7817 1.2018 1.2545 2.5676 1.0802 1.3448 1.0751 1.0515 1.0513 1.0894 1.0794 1.0775 1.0722 1.9341 1.2761 1.1236 6.1244 6.7292 7.6273 12.0017 1.0787 1.0795 1.0837 1.0331 1.0375 1.0586 1.0609 1.0389 1.0597 1.0646 1.0993 1.1037 1.0967 1.1014 1.0992 1.1023 1.0994 1.0986 1.0994 1.0907 1.0991 1.0872 1.0921 1.0938</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0031 0.0088 0.0130 0.0159 0.0252 0.0253 0.0422 0.0292 0.0597 0.0503 0.0340 0.0453 0.0430 0.0959 0.0905 0.1265 0.1310 0.1580 0.1837 0.2377 0.2173 0.3614 0.3818 0.3251 0.4393 0.3957 0.6548 0.5716 0.4871 0.3970 0.6162 0.7803 0.7669 0.8639 0.8903 0.9905 0.9884 1.1127 0.9626 0.8023 0.7047 0.5704 0.7019 0.8025 0.8955 1.7564 0.7461 1.1998 1.0037 0.7457 1.0984 1.1183 1.1338 1.1048 1.5768 2.1073 1.4441 1.1096 1.5392 1.6218 1.4653 1.5278 0.9190 1.5218 1.2065 1.6007 1.1597 1.3973 1.1275 1.5827 1.6276 1.2226 1.9711 1.7304 1.4573 1.8144 1.5529 1.5128 1.3006 1.3658 1.4462 1.4651 1.4828 1.5552 1.4425 1.7653 2.1045 1.6960 6.5190 1.3586 1.4444 3.0544 1.2949 1.6422 1.3517 1.3303 1.3304 1.3903 1.3814 1.3806 1.3800 2.5215 1.6692 1.4731 8.8955 10.4177 12.2521 19.3637 5.3134 5.3813 5.4739 5.3202 5.3926 5.5305 5.5557 5.4613 5.6171 5.6721 5.9516 6.0204 5.9912 6.0307 6.0490 6.1274 6.1416 6.1577 6.1740 6.2031 6.3130 6.3193 6.4375 6.4582</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.0384 3.7233 6.2208 0.2627 4.8869 1.9812 0.1901 0.4599 1.3579 0.7026 0.0562 0.2547 0.6644 0.5423 0.3219 0.8467 1.4570 4.5286 2.9174 2.6902 0.5450 1.7555 1.8960 2.5159 0.6519 0.9563 0.6736 2.7061 6.7868 1.0583 11.1031 2.7547 0.3757 3.2393 4.0073 0.5238 0.8399 5.8655 4.4101 14.3132 29.1014 2.9884 6.0357 14.7762 8.9440 9.0559 32.1869 0.1757 4.8726 1.0189 0.4431 14.1621 9.5985 7.3785 101.0953 21.7803 1.1135 9.8758 25.8241 13.0635 22.6881 1.6627 0.1845 7.1273 2.6122 5.2928 1.2577 1.1694 0.0921 7.3484 122.1299 5.9040 8.9325 23.3830 2.5662 47.7134 10.3788 4.4062 15.4430 11.8453 0.8313 0.9975 4.9276 1.9323 0.9059 3.5354 20.9442 2.8087 12.6651 24.3890 15.0607 46.8248 18.9694 5.3055 6.2429 14.2957 9.0765 11.0198 12.2600 41.0792 11.7738 58.7094 19.3945 1.9475 72.4052 66.6132 2.4544 197.4492 9.0152 2.1727 48.5070 76.5341 35.9583 25.5039 25.5181 19.7106 28.0231 19.5537 35.5306 48.9649 21.2886 38.4995 8.6866 38.0900 18.8119 23.2725 30.7740 23.3660 29.9726 10.3236 11.4335 10.0742</array>
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            </molecule>
         </module>
      </module>
   </module>
</module>
