<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275167</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.64667"
                        y3="1.34145"
                        z3="2.12051"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.86899"
                        y3="0.40937"
                        z3="0.56014"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.78268"
                        y3="1.45583"
                        z3="0.32324"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.24482"
                        y3="-0.93214"
                        z3="0.37888"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.07262"
                        y3="1.15802"
                        z3="-0.15405"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.54036"
                        y3="-1.23201"
                        z3="-0.09161"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.44123"
                        y3="-0.18615"
                        z3="-0.37956"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.50148"
                        y3="0.7508"
                        z3="1.0680"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.68055"
                        y3="0.32966"
                        z3="0.25113"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.34249"
                        y3="2.8638"
                        z3="0.57641"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.26419"
                        y3="-2.01871"
                        z3="0.68974"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.81482"
                        y3="0.69296"
                        z3="-1.1016"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.70469"
                        y3="-0.42009"
                        z3="0.87549"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.06685"
                        y3="2.24971"
                        z3="-0.41069"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.97456"
                        y3="-2.65356"
                        z3="-0.2855"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.80667"
                        y3="-0.5054"
                        z3="-0.90852"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.95106"
                        y3="-0.46918"
                        z3="-1.21045"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9479"
                        y3="0.28823"
                        z3="-1.82505"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.82526"
                        y3="-0.82256"
                        z3="0.14184"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.77754"
                        y3="1.51315"
                        z3="-1.79454"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.58741"
                        y3="-0.80505"
                        z3="2.31385"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.1604"
                        y3="-0.89556"
                        z3="-1.97774"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.14415"
                        y3="3.60153"
                        z3="0.42782"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.98441"
                        y3="2.97883"
                        z3="1.61569"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.50541"
                        y3="3.14448"
                        z3="-0.08609"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.24969"
                        y3="-1.85121"
                        z3="1.6515"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.51354"
                        y3="-2.07251"
                        z3="-0.08918"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.73431"
                        y3="-3.01251"
                        z3="0.74886"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.37235"
                        y3="2.27245"
                        z3="-1.46551"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.96956"
                        y3="2.11198"
                        z3="0.20091"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.66957"
                        y3="3.24843"
                        z3="-0.1691"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.23856"
                        y3="-3.37664"
                        z3="0.10036"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.11931"
                        y3="-2.88131"
                        z3="-1.35043"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.9192"
                        y3="-2.85743"
                        z3="0.23707"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.50843"
                        y3="-0.67819"
                        z3="-0.07971"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.22148"
                        y3="0.30244"
                        z3="-1.52578"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.81358"
                        y3="-1.40386"
                        z3="-1.5397"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.04631"
                        y3="0.56998"
                        z3="-2.86989"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.60775"
                        y3="-1.40328"
                        z3="0.6225"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.10896"
                        y3="1.88791"
                        z3="-2.77048"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.47641"
                        y3="2.39177"
                        z3="-1.19545"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.13759"
                        y3="0.92125"
                        z3="-1.96599"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.45702"
                        y3="0.09303"
                        z3="2.94742"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.46156"
                        y3="-1.34625"
                        z3="2.69169"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.69959"
                        y3="-1.43761"
                        z3="2.4880"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.05214"
                        y3="-0.34993"
                        z3="-1.63399"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.36694"
                        y3="-1.96697"
                        z3="-1.84651"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.0672"
                        y3="-0.71418"
                        z3="-3.05622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C21H26O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.22409999999985</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/C21H26O/c1-11-9-12(2)19(13(3)10-11)21(22)20-17(7)15(5)14(4)16(6)18(20)8/h9-10H,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,14,15,10,11,18,19,17,12,13,7,5,6,3,4,9,2,8,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1C3C3C3C3C3C3C3C3CCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s3;s4;s9;s9;s5;s6;s7;;s12s17;s13s17;s12;s13;s17;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;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-11213.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=000275167.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">000275167</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">8 3 4 8 5 10 6 11 7 14 7 15 16 9 12 13 23 24 25 26 27 28 18 20 19 21 29 30 31 32 33 34 35 36 37 18 19 22 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.2156 1.4093 1.4049 1.5009 1.4073 1.4967 1.4106 1.4963 1.4119 1.4987 1.4101 1.499 1.4987 1.4949 1.4071 1.4145 1.0995 1.1052 1.1038 1.1032 1.102 1.101 1.4039 1.4929 1.3985 1.4936 1.0984 1.099 1.1017 1.1016 1.0986 1.0986 1.0997 1.098 1.098 1.3992 1.4034 1.4943 1.0866 1.0865 1.0967 1.1052 1.1033 1.1068 1.0953 1.1039 1.1005 1.099 1.0976</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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 2 8 8 12 3 3 3 23 23 24 4 4 4 26 26 27 9 9 18 9 9 19 5 5 5 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 18 18 19 12 12 17 13 13 17 12 12 12 40 40 41 13 13 13 43 43 44 17 17 17 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">4 8 8 5 10 10 6 11 11 7 14 14 7 15 15 6 16 16 2 9 9 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 18 20 20 19 21 21 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 22 22 17 38 38 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">120.9253 118.6832 120.3409 119.6143 118.6463 121.7365 119.4543 119.4245 121.1211 119.6652 120.7971 119.5335 119.8159 120.7171 119.4666 120.4451 119.8024 119.7457 120.8352 121.0496 118.1113 121.8597 118.6316 119.4794 113.1951 110.6245 111.1439 107.0645 107.5294 106.991 112.0949 110.5559 112.7548 107.1489 106.8062 107.1711 119.8663 121.4508 118.6819 120.0735 120.3206 119.5989 111.3479 110.9961 112.5555 107.9714 106.9854 106.725 112.561 111.1101 111.3166 106.9478 106.6222 108.0185 110.4184 112.6981 112.5137 107.3504 107.4974 106.05 119.6904 120.6065 119.7012 120.5533 119.5928 119.8535 120.3216 119.9192 119.7564 113.0049 111.99 110.7139 107.04 107.2001 106.5431 110.5721 113.3826 111.269 107.3064 106.2543 107.7158 110.7271 111.6506 112.8709 107.0843 107.0853 107.121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 2 5 5 5 2 2 11 11 2 2 2 6 6 6 3 3 14 14 3 3 3 7 7 7 4 4 15 15 4 4 4 7 7 7 5 5 5 6 6 6 1 1 2 2 8 8 13 13 8 8 12 12 9 9 20 20 9 9 9 18 18 18 9 9 21 21 9 9 9 19 19 19 19 19 22 22 18 18 22 22 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 7 7 7 7 14 14 14 14 14 14 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">5 10 5 10 6 11 6 11 1 9 1 9 7 14 7 14 23 24 25 23 24 25 7 15 7 15 26 27 28 26 27 28 6 16 6 16 29 30 31 29 30 31 5 16 5 16 32 33 34 32 33 34 35 36 37 35 36 37 12 13 12 13 18 20 18 20 19 21 19 21 17 38 17 38 40 41 42 40 41 42 17 39 17 39 43 44 45 43 44 45 12 38 12 38 13 39 13 39 46 47 48 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-2.6292 177.9792 179.9494 0.5578 2.2334 -177.6994 179.6122 -0.3206 59.3667 -121.3463 -118.0702 61.2168 0.5358 179.7936 179.9081 -0.8342 -176.124 -55.9658 62.741 4.4979 124.6561 -116.6371 0.2454 -179.542 -179.823 0.3896 45.3822 -74.0963 165.9567 -134.5495 105.972 -13.9749 1.9231 -179.0284 -177.3442 1.7044 119.1645 -120.5153 -0.9655 -61.5768 58.7434 178.2932 -2.3188 178.6321 177.4713 -1.5777 7.6093 -112.3089 127.2549 -172.1789 67.9029 -52.5333 -91.58 28.4616 148.3149 87.4752 -152.4831 -32.6299 -125.5703 52.452 55.1443 -126.8334 179.2139 -0.4172 1.2079 -178.4232 -179.5958 1.3641 -1.5253 179.4345 -0.331 179.9056 179.3103 -0.4531 168.2065 47.2232 -71.5277 -11.4289 -132.4123 108.8369 0.9622 -179.6486 -179.9907 -0.6015 -57.0036 -177.5645 60.8305 123.9517 3.3908 -118.2142 -0.2426 179.5202 -179.7331 0.0296 -0.0753 -179.4656 179.4198 0.0296 109.5662 -131.214 -10.4701 -69.9242 49.2955 170.0395</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">250</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 17020 NPrTT= 85618 LenC2= 15289 LenP2D= 48207.</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= 272 RedAO= T EigKep= 1.64D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 37 out of a maximum of 250</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="138">0.00020 0.00029 0.00060 0.00180 0.00248 0.00292 0.00738 0.00831 0.00930 0.01455 0.01475 0.01507 0.01517 0.01536 0.01576 0.01625 0.01754 0.01794 0.01946 0.01971 0.02046 0.02066 0.02080 0.02088 0.02193 0.02301 0.02406 0.04019 0.04570 0.06974 0.06983 0.07033 0.07058 0.07083 0.07122 0.07142 0.07152 0.07162 0.07181 0.07193 0.07226 0.07268 0.07275 0.07297 0.07483 0.15038 0.15777 0.15862 0.15928 0.15951 0.15987 0.15997 0.15999 0.16000 0.16001 0.16001 0.16004 0.16009 0.16013 0.16018 0.16022 0.16028 0.16037 0.16074 0.16081 0.16110 0.16122 0.16209 0.16259 0.16306 0.16888 0.22862 0.23411 0.23645 0.24449 0.24537 0.24903 0.24982 0.24987 0.24996 0.25033 0.25346 0.25984 0.27961 0.28326 0.31025 0.31707 0.32215 0.32454 0.32703 0.32797 0.32902 0.33000 0.33032 0.33045 0.33116 0.33177 0.33205 0.33249 0.33290 0.33412 0.33494 0.33530 0.33569 0.33624 0.33688 0.33711 0.33746 0.33781 0.33809 0.33826 0.33837 0.33886 0.33936 0.33956 0.34042 0.34177 0.34295 0.34641 0.35132 0.35211 0.35710 0.37106 0.38616 0.39811 0.41634 0.42948 0.43098 0.44427 0.45285 0.45632 0.47470 0.49133 0.49759 0.53119 0.58098 0.62377 0.88507</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.17223617D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00112404 0.00000115 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">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 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 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</array>
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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">0.000070 0.000007 0.006043 0.001124</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">-5.923554e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">8 3 4 8 5 10 6 11 7 14 7 15 16 9 12 13 23 24 25 26 27 28 18 20 19 21 29 30 31 32 33 34 35 36 37 18 19 22 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.2729 1.4298 1.4296 1.5142 1.4234 1.5239 1.4263 1.5256 1.4252 1.5233 1.4261 1.5249 1.523 1.5103 1.4343 1.4381 1.1057 1.1069 1.0989 1.0982 1.1066 1.1061 1.4162 1.5231 1.413 1.5207 1.1093 1.1031 1.1014 1.0993 1.1076 1.106 1.1088 1.1044 1.1005 1.4137 1.4154 1.5178 1.0974 1.0975 1.1037 1.1042 1.104 1.1033 1.104 1.1048 1.1075 1.1049 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 2 8 8 12 3 3 3 23 23 24 4 4 4 26 26 27 9 9 18 9 9 19 5 5 5 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 18 18 19 12 12 17 13 13 17 12 12 12 40 40 41 13 13 13 43 43 44 17 17 17 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">4 8 8 5 10 10 6 11 11 7 14 14 7 15 15 6 16 16 2 9 9 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 18 20 20 19 21 21 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 22 22 17 38 38 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">120.8876 118.6641 120.4025 119.1865 121.7261 119.0414 119.3019 121.2078 119.4452 120.2329 120.1357 119.6304 119.9633 120.6038 119.4309 120.3216 119.2625 120.4108 119.2191 119.6295 121.1513 121.7892 118.5808 119.5888 111.0209 110.9867 112.6841 107.2814 108.3844 106.217 112.4401 111.9487 110.7203 107.0582 107.1363 107.2522 118.9148 123.6047 117.4423 119.0826 122.8863 118.0195 111.7 111.539 111.8016 106.9972 107.1477 107.3787 112.4042 111.3117 111.5407 106.9816 107.4249 106.8778 111.3598 111.4018 112.2548 106.8259 107.1526 107.5645 117.869 121.151 120.9689 122.3382 118.597 119.0644 122.1753 118.641 119.1826 110.0559 112.117 112.1138 107.7089 108.0146 106.6191 110.8352 110.3 112.5559 108.8442 105.5721 108.5613 110.9463 111.4654 111.5709 107.0662 107.4228 108.1614</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 2 5 5 5 2 2 11 11 2 2 2 6 6 6 3 3 14 14 3 3 3 7 7 7 4 4 15 15 4 4 4 7 7 7 5 5 5 6 6 6 1 1 2 2 8 8 13 13 8 8 12 12 9 9 20 20 9 9 9 18 18 18 9 9 21 21 9 9 9 19 19 19 19 19 22 22 18 18 22 22 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 7 7 7 7 14 14 14 14 14 14 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">5 10 5 10 6 11 6 11 1 9 1 9 7 14 7 14 23 24 25 23 24 25 7 15 7 15 26 27 28 26 27 28 6 16 6 16 29 30 31 29 30 31 5 16 5 16 32 33 34 32 33 34 35 36 37 35 36 37 12 13 12 13 18 20 18 20 19 21 19 21 17 38 17 38 40 41 42 40 41 42 17 39 17 39 43 44 45 43 44 45 12 38 12 38 13 39 13 39 46 47 48 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-1.9907 -179.5001 -179.5401 2.9505 3.2099 -174.3319 -179.2833 3.1749 54.4098 -125.5509 -123.1518 56.8875 -1.0638 179.2961 176.5132 -3.1269 131.8716 -108.9017 10.0803 -45.6413 73.5853 -167.4327 -1.3769 179.1431 176.2088 -3.2711 3.2877 -117.2833 123.0928 -174.2507 65.1783 -54.4456 2.8814 -177.9414 -177.4767 1.7005 93.967 -146.3428 -26.0959 -85.6754 34.0149 154.2618 -1.6417 179.1906 177.8444 -1.3233 4.5159 -115.4793 125.2435 -174.9668 65.038 -54.2392 -76.7417 42.4093 163.1131 102.4348 -138.4142 -17.7105 -138.4536 39.2011 41.5069 -140.8384 178.3106 0.6169 0.6789 -177.0147 -179.6281 1.638 -1.9205 179.3456 0.633 -179.1525 178.4686 -1.3169 170.5607 50.6992 -69.1935 -7.1645 -127.026 113.0813 1.9332 -178.446 -179.2712 0.3497 -74.1374 165.2482 43.8383 107.116 -13.4985 -134.9083 -0.6641 179.1204 -179.4597 0.3248 -0.6489 179.7323 178.149 -1.4698 99.8599 -140.9191 -19.8814 -78.8984 40.3226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.646673"
                                 y3="1.341447"
                                 z3="2.120505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.868988"
                                 y3="0.409374"
                                 z3="0.560138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.782678"
                                 y3="1.455831"
                                 z3="0.323241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.24482"
                                 y3="-0.932142"
                                 z3="0.378877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.072623"
                                 y3="1.158021"
                                 z3="-0.154054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.540357"
                                 y3="-1.232014"
                                 z3="-0.091607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.441227"
                                 y3="-0.186152"
                                 z3="-0.379559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.501475"
                                 y3="0.750803"
                                 z3="1.068004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.680546"
                                 y3="0.329657"
                                 z3="0.251131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.342485"
                                 y3="2.8638"
                                 z3="0.576409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.264188"
                                 y3="-2.018705"
                                 z3="0.689743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.814818"
                                 y3="0.692957"
                                 z3="-1.101597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.704686"
                                 y3="-0.420094"
                                 z3="0.875491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.066849"
                                 y3="2.249713"
                                 z3="-0.410685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.97456"
                                 y3="-2.653555"
                                 z3="-0.285504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.806672"
                                 y3="-0.505395"
                                 z3="-0.908516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.951059"
                                 y3="-0.469177"
                                 z3="-1.210452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.947895"
                                 y3="0.288234"
                                 z3="-1.825048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.825263"
                                 y3="-0.822561"
                                 z3="0.141842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.777535"
                                 y3="1.513148"
                                 z3="-1.794542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.587409"
                                 y3="-0.80505"
                                 z3="2.313851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.160401"
                                 y3="-0.895559"
                                 z3="-1.977742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.144152"
                                 y3="3.601529"
                                 z3="0.427824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.984409"
                                 y3="2.978834"
                                 z3="1.615688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.505413"
                                 y3="3.144477"
                                 z3="-0.08609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.249693"
                                 y3="-1.851213"
                                 z3="1.651495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.513538"
                                 y3="-2.072508"
                                 z3="-0.089177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.734309"
                                 y3="-3.012506"
                                 z3="0.748855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.372351"
                                 y3="2.272453"
                                 z3="-1.465506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.969557"
                                 y3="2.111979"
                                 z3="0.200905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.66957"
                                 y3="3.248432"
                                 z3="-0.169096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.238564"
                                 y3="-3.376644"
                                 z3="0.100355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.119309"
                                 y3="-2.881305"
                                 z3="-1.350427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.919197"
                                 y3="-2.857427"
                                 z3="0.237071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.50843"
                                 y3="-0.678186"
                                 z3="-0.079707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.221482"
                                 y3="0.302435"
                                 z3="-1.525778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.813575"
                                 y3="-1.403859"
                                 z3="-1.539697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.046306"
                                 y3="0.569979"
                                 z3="-2.86989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.607748"
                                 y3="-1.403284"
                                 z3="0.622498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.108957"
                                 y3="1.887909"
                                 z3="-2.770478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.476411"
                                 y3="2.391774"
                                 z3="-1.195452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.13759"
                                 y3="0.921253"
                                 z3="-1.965989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.457016"
                                 y3="0.093027"
                                 z3="2.947416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.461558"
                                 y3="-1.346247"
                                 z3="2.691685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.699588"
                                 y3="-1.437605"
                                 z3="2.487996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.052142"
                                 y3="-0.34993"
                                 z3="-1.633991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.366936"
                                 y3="-1.966968"
                                 z3="-1.846513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.067203"
                                 y3="-0.71418"
                                 z3="-3.056221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H26O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.22409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26O/c1-11-9-12(2)19(13(3)10-11)21(22)20-17(7)15(5)14(4)16(6)18(20)8/h9-10H,1-8H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,14,15,10,11,18,19,17,12,13,7,5,6,3,4,9,2,8,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1C3C3C3C3C3C3C3C3CCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s3;s4;s9;s9;s5;s6;s7;;s12s17;s13s17;s12;s13;s17;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 2.366587 0.000000 3.024068 1.409263 0.000000 3.432233 1.404909 2.448428 0.000000 4.363534 2.434451 1.407288 2.827306 0.000000 4.655459 2.431543 2.823241 1.410565 2.449382 0.000000 5.029394 2.802516 2.437380 2.440477 1.411922 1.410075 0.000000 1.215607 1.500890 2.503815 2.521259 3.799135 3.811693 4.303280 0.000000 2.363720 2.569429 3.642443 3.188451 4.841795 4.513569 5.186173 1.494943 0.000000 2.942540 2.499734 1.496743 3.802333 2.537053 4.319356 3.823715 2.847211 3.958081 0.000000 3.763957 2.505623 3.809532 1.496294 4.323296 2.531864 3.820371 2.898188 3.080450 5.001442 0.000000 3.488129 3.169321 3.943871 3.767510 5.000120 4.867560 5.377749 2.536806 1.407085 4.182921 3.858014 0.000000 2.981359 3.682202 4.894947 4.013405 6.076817 5.394902 6.277111 2.502439 1.414502 5.220441 3.377021 2.437134 0.000000 5.426708 3.815188 2.527120 4.325674 1.498712 3.815024 2.515116 5.030192 6.095668 2.962029 5.821560 6.123304 7.391604 0.000000 5.904426 3.811834 4.321829 2.529163 3.815102 1.498969 2.512907 5.050194 5.554957 5.817884 2.949620 5.899431 6.212092 5.025018 0.000000 6.505749 4.301058 3.808959 3.811336 2.518550 2.516247 1.498717 5.801818 6.642747 5.055400 5.047643 6.731824 7.720781 2.895824 2.891257 0.000000 5.029175 5.209577 6.239680 5.453207 7.286691 6.631155 7.444218 4.310376 2.815953 6.505630 4.876483 2.434323 2.430435 8.504048 7.320603 8.763009 0.000000 4.687459 4.502486 5.325106 4.891366 6.308359 5.952889 6.567752 3.816895 2.432778 5.550486 4.686536 1.403939 2.802461 7.419869 6.789683 7.848770 1.399192 0.000000 4.324520 4.871204 6.055822 5.076804 7.182694 6.383045 7.312917 3.792205 2.437081 6.362682 4.295878 2.807993 1.398540 8.487025 7.054981 8.701388 1.403355 2.423282 0.000000 3.920995 3.077966 3.323098 3.846182 4.200123 4.630800 4.763166 2.975155 2.529992 3.455453 4.441942 1.492931 3.818431 5.091723 5.806619 6.003576 3.787087 2.492350 4.300438 0.000000 2.900222 4.061652 5.307709 4.294910 6.479210 5.680010 6.631888 2.885123 2.522850 5.650065 3.498898 3.808701 1.493594 7.812415 6.411639 8.071300 3.793819 4.296010 2.500042 5.052581 0.000000 6.494118 6.670623 7.683092 6.825090 8.679039 7.935514 8.777554 5.804539 4.310269 7.933725 6.148422 3.805777 3.794409 9.873730 8.493045 10.031850 1.494337 2.513934 2.506104 5.004493 5.004623 0.000000 3.970119 3.439971 2.178445 4.622269 2.677942 4.877492 4.084213 3.941549 5.036336 1.099542 5.932107 5.145130 6.315464 2.495449 6.350157 5.073622 7.510406 6.479375 7.435608 4.223328 6.735184 8.908818 0.000000 2.365651 2.780222 2.151091 4.110140 3.287550 4.802819 4.475947 2.733483 3.997767 1.105238 5.133370 4.521564 5.070505 3.760218 6.268894 5.755098 6.650917 5.877160 6.305218 4.108814 5.250057 8.104465 1.773069 0.000000 3.073643 2.833829 2.156498 4.169141 3.246720 4.826458 4.449519 2.841730 3.579853 1.103800 5.226715 3.524865 4.892396 3.686433 6.305048 5.700770 5.846608 4.807019 5.877423 2.688122 5.560938 7.211219 1.777208 1.775647 0.000000 3.251252 2.748229 4.102600 2.167445 4.832523 3.347565 4.529956 2.678496 2.960499 5.091384 1.103220 4.062257 2.945721 6.301009 3.845975 5.825093 4.878614 4.893248 4.015206 4.844865 2.645390 6.180590 6.079495 4.985343 5.342874 0.000000 4.068846 2.914228 4.229879 2.147401 4.827119 3.167445 4.391222 3.051278 2.692232 5.315540 1.102029 3.219646 2.908984 6.305942 3.541608 5.606407 3.955310 3.809520 3.547289 3.979308 3.417884 5.152206 6.286915 5.537731 5.315562 1.774408 0.000000 4.769218 3.429725 4.609367 2.173803 4.865825 2.671767 4.072960 3.973854 4.153229 5.910210 1.100976 4.863402 4.308518 6.335717 2.493485 5.061287 5.679796 5.574808 5.094509 5.407040 4.284377 6.831062 6.770242 6.058886 6.217553 1.769638 1.772855 0.000000 6.238337 4.455093 3.251599 4.842791 2.156654 4.186298 2.844470 5.699848 6.584745 3.701243 6.319505 6.395959 7.925562 1.098406 5.254691 2.866237 8.767026 7.592918 8.908622 5.215950 8.496636 10.058432 3.211855 4.633668 4.197192 6.934234 6.681682 6.787454 0.000000 5.985033 4.454501 3.256024 4.813732 2.152763 4.143533 2.820308 5.704108 6.884988 3.723156 6.280287 7.052509 8.109283 1.099043 5.189116 2.847454 9.393172 8.373564 9.271670 6.113058 8.371459 10.789246 3.202056 4.316764 4.590969 6.712054 6.903507 6.670676 1.777451 0.000000 5.244885 4.054046 2.648806 4.863834 2.174026 4.621204 3.448594 5.016591 6.108975 2.473670 6.330637 6.121970 7.428350 1.101651 5.943908 3.991361 8.542776 7.436114 8.534764 5.042819 7.857832 9.920295 1.675676 3.235464 3.166952 6.684426 6.768839 6.975510 1.768365 1.765897 0.000000 5.887782 4.052292 4.859046 2.653430 4.617745 2.174251 3.443248 5.047770 5.396186 6.322399 2.467699 5.868240 5.811862 5.937986 1.101560 3.982094 6.962974 6.636103 6.579898 6.049591 5.899379 8.075825 6.986490 6.652912 6.750081 3.305208 3.051354 1.678074 6.238370 6.131347 6.783216 0.000000 6.637893 4.420721 4.837199 3.209897 4.213032 2.154060 2.882718 5.670193 5.992818 6.314747 3.613598 6.097776 6.703073 5.301725 1.098582 2.947444 7.471818 6.861648 7.395429 5.890148 7.092559 8.537582 6.792661 6.906292 6.688875 4.628477 3.929692 3.180004 5.305146 5.546434 6.266738 1.768005 0.000000 6.482672 4.481086 4.814180 3.298352 4.122316 2.156663 2.782876 5.766465 6.443200 6.283871 3.777229 6.875768 7.086889 5.150172 1.098630 2.762614 8.351047 7.829717 8.007897 6.729686 7.131703 9.549525 6.701141 6.676489 6.912395 4.515828 4.513499 3.229471 5.424001 5.079327 6.124443 1.764314 1.777791 0.000000 6.841428 4.807974 4.312496 4.295715 3.051285 3.019325 2.146005 6.283169 7.266813 5.507381 5.467277 7.520256 8.272502 3.280289 3.219461 1.099657 9.529124 8.688476 9.337438 6.874297 8.443212 10.838530 5.467350 6.059284 6.296267 6.126094 6.181288 5.378457 3.452157 2.855547 4.336787 4.243362 3.489464 2.715714 0.000000 6.986427 4.827700 4.071187 4.578835 2.689098 3.405850 2.172980 6.299284 7.127141 5.101607 5.905166 7.059883 8.313380 2.523589 3.914692 1.098030 9.210338 8.174869 9.267695 6.125869 8.772004 10.460543 4.916355 5.914787 5.691328 6.683339 6.371392 6.024742 2.146072 2.513832 3.595541 5.007767 3.819173 3.845557 1.770615 0.000000 7.123770 4.822540 4.564505 4.079149 3.393251 2.700743 2.170730 6.300193 6.955987 5.894004 5.103466 6.965929 7.957712 3.896262 2.552786 1.098032 8.820479 7.948901 8.820148 6.311449 8.365582 9.996522 6.004237 6.620194 6.431220 6.001709 5.561406 4.946274 3.703438 3.926212 4.983082 3.634877 2.255927 2.463671 1.772285 1.754429 0.000000 5.590836 5.207726 5.856612 5.587899 6.720331 6.494370 6.990105 4.692107 3.415235 6.033248 5.507417 2.158367 3.889065 7.711431 7.302126 8.165334 2.156886 1.086628 3.408294 2.682026 5.382607 2.722706 6.856097 6.493817 5.195410 5.841758 4.596740 6.342126 7.739973 8.721330 7.718250 7.233812 7.227374 8.361731 9.084412 8.380605 8.212380 0.000000 5.046552 5.769251 7.007256 5.876553 8.133352 7.185728 8.201922 4.658331 3.421916 7.322254 4.911112 3.894507 2.156922 9.468922 7.738155 9.580267 2.159514 3.406879 1.086532 5.386853 2.701912 2.706374 8.406795 7.173674 6.879582 4.500235 4.209145 5.580603 9.925371 10.210758 9.527805 7.144142 8.110758 8.658630 10.166411 10.204819 9.666251 4.304491 0.000000 4.943080 4.146243 4.256682 4.838532 4.986384 5.497978 5.542779 4.049196 3.447461 4.261876 5.396322 2.170556 4.600687 5.699868 6.593565 6.647516 4.008376 2.614286 4.817320 1.096694 5.940391 4.978988 4.873228 4.981039 3.375069 5.854333 4.819627 6.308518 5.647616 6.769613 5.608256 6.867539 6.529945 7.539622 7.590448 6.643603 6.886722 2.345238 5.880967 0.000000 3.482491 2.970203 2.878524 4.060735 3.899013 4.842644 4.760176 2.795827 2.791929 2.582766 4.853326 2.164745 4.142537 4.612727 6.180012 6.032154 4.500938 3.305980 4.830643 1.105246 5.195306 5.775664 3.311477 3.221978 1.661693 5.114631 4.599460 5.869618 4.857742 5.629091 4.356194 6.505755 6.384245 6.994827 6.818201 6.077865 6.519915 3.567498 5.897063 1.770509 0.000000 4.182232 2.679231 2.869262 3.187386 3.457396 3.731375 3.828462 3.105249 2.927666 3.418925 3.963873 2.147368 4.236951 4.429769 4.863299 4.995388 4.384197 3.152903 4.815396 1.103262 5.359363 5.600862 4.115885 4.216533 2.934628 4.574139 3.592909 4.816732 4.473190 5.427814 4.595592 5.211122 4.871243 5.782080 5.912883 5.140300 5.239533 3.328307 5.884044 1.770736 1.770072 0.000000 2.349399 4.106273 5.168997 4.620817 6.428860 5.997094 6.777608 2.790878 2.815822 5.266409 4.118428 4.143289 2.148838 7.647807 6.891843 8.245452 4.453774 4.801612 3.252944 5.227195 1.106774 5.704627 6.310997 4.684526 5.223934 3.214305 4.205656 4.966141 8.418078 8.171504 7.563351 6.495602 7.642873 7.530421 8.556084 8.888906 8.673889 5.866498 3.502833 6.142734 5.135211 5.617783 0.000000 3.933640 5.136081 6.400248 5.260281 7.554145 6.616853 7.643743 3.974424 3.454991 6.728872 4.282657 4.610758 2.174667 8.901266 7.210848 9.057158 4.029334 4.830761 2.628351 5.958721 1.095349 4.989262 7.812140 6.295293 6.604506 3.413658 4.117216 4.914907 9.578484 9.447064 8.952549 6.582469 7.874191 7.923657 9.412099 9.792871 9.294393 5.897073 2.366123 6.769765 6.163906 6.307880 1.773700 0.000000 2.994463 3.704801 5.018397 3.656968 6.040836 4.967268 6.018055 2.870711 2.850814 5.604503 2.725400 4.175853 2.155394 7.433065 5.569425 7.398427 4.436834 4.810316 3.225091 5.281785 1.103938 5.675725 6.664197 5.241154 5.699423 1.724239 2.907170 3.380648 8.140218 7.893531 7.605717 4.996973 6.327680 6.217178 7.689300 8.187755 7.657986 5.878009 3.455236 6.249755 5.452348 5.364459 1.768502 1.776056 0.000000 6.795299 7.300191 8.275019 7.591855 9.366187 8.774284 9.577290 6.270749 4.808989 8.360289 6.934016 4.396131 4.184242 10.518964 9.413100 10.884132 2.146661 3.174918 2.887205 5.596277 5.272283 1.100490 9.329756 8.435291 7.590020 6.834960 6.002488 7.669627 10.750597 11.441402 10.469279 8.994707 9.518602 10.450647 11.669206 11.293002 10.917118 3.377681 2.878814 5.543880 6.228807 6.327631 5.840414 5.139576 6.092499 0.000000 6.997408 7.094062 8.218295 7.052556 9.157299 8.132966 9.105328 6.289149 4.823284 8.615289 6.176150 4.499738 4.109708 10.432560 8.514030 10.320772 2.157002 3.307288 2.764051 5.759905 5.136580 1.098997 9.622744 8.762841 7.981882 6.199648 5.162833 6.712248 10.628808 11.299240 10.567524 7.976284 8.549764 9.558583 11.093068 10.833635 10.200688 3.587300 2.643884 5.817575 6.583293 6.217387 5.974359 4.960948 5.702424 1.769035 0.000000 7.110920 7.041221 7.940440 7.189509 8.842199 8.181201 8.935139 6.324656 4.847434 8.190363 6.645131 4.047048 4.596339 9.960644 8.723990 10.106910 2.170868 2.648035 3.432458 4.995405 5.915683 1.097589 9.097668 8.490412 7.400335 6.831093 5.602167 7.308792 10.027738 10.923946 10.018432 8.392075 8.638585 9.807888 10.986580 10.451450 10.020243 2.401626 3.770801 4.745548 5.846775 5.563553 6.596083 6.001336 6.527060 1.767914 1.767119 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5088216 0.1799526 0.1707541</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1961</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.7790 -128.8849 -134.8581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4985 -0.8546 -5.7125</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3950 -1.7109 -7.6841 -4.4985 -0.8546 -5.7125</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.7464 -30.3925 3.3075 -11.5087 -29.1098 -7.5587 17.0646 -18.9244 5.4139 -6.9779</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6328.5863 -1829.0744 -1311.6852 150.0895 65.6419 228.1891 8.8239 72.7923 -22.5504 -1403.5296 -1292.5610 -539.1619 -4.5348 30.3399 77.3402</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.646093"
                                 y3="1.233085"
                                 z3="2.192526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.896475"
                                 y3="0.368485"
                                 z3="0.559189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.820518"
                                 y3="1.454737"
                                 z3="0.456762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.294278"
                                 y3="-0.966323"
                                 z3="0.23686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.139979"
                                 y3="1.201638"
                                 z3="-0.013464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.611132"
                                 y3="-1.202064"
                                 z3="-0.257812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.524353"
                                 y3="-0.115752"
                                 z3="-0.398128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.500761"
                                 y3="0.649276"
                                 z3="1.070793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.719649"
                                 y3="0.249764"
                                 z3="0.27352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.413927"
                                 y3="2.886347"
                                 z3="0.784692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.356024"
                                 y3="-2.14755"
                                 z3="0.464511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.782397"
                                 y3="0.423376"
                                 z3="-1.148824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.860912"
                                 y3="-0.271523"
                                 z3="0.976282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.146871"
                                 y3="2.340102"
                                 z3="-0.115938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.06018"
                                 y3="-2.611199"
                                 z3="-0.629281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.926772"
                                 y3="-0.352978"
                                 z3="-0.942564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.091622"
                                 y3="-0.478491"
                                 z3="-1.162004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.96934"
                                 y3="0.061087"
                                 z3="-1.831184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.009874"
                                 y3="-0.641177"
                                 z3="0.241629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.654464"
                                 y3="1.027852"
                                 z3="-1.974873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.881573"
                                 y3="-0.472188"
                                 z3="2.48353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.354946"
                                 y3="-0.846266"
                                 z3="-1.918614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.736638"
                                 y3="3.582528"
                                 z3="-0.011344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.883047"
                                 y3="3.225469"
                                 z3="1.728175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.329604"
                                 y3="2.997627"
                                 z3="0.923801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.587673"
                                 y3="-1.847833"
                                 z3="0.939554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.095211"
                                 y3="-2.657137"
                                 z3="-0.482567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.827644"
                                 y3="-2.900644"
                                 z3="1.123146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.159297"
                                 y3="2.786506"
                                 z3="-1.131347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.172481"
                                 y3="1.994057"
                                 z3="0.096758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.919942"
                                 y3="3.151939"
                                 z3="0.592945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.29929"
                                 y3="-3.369026"
                                 z3="-0.394286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.274269"
                                 y3="-2.692925"
                                 z3="-1.712883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.986722"
                                 y3="-2.895832"
                                 z3="-0.096535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.679929"
                                 y3="-0.360888"
                                 z3="-0.128802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.225631"
                                 y3="0.44332"
                                 z3="-1.647025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.011199"
                                 y3="-1.313882"
                                 z3="-1.472279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.016791"
                                 y3="0.209265"
                                 z3="-2.917491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.867069"
                                 y3="-1.062283"
                                 z3="0.782363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.998129"
                                 y3="1.211758"
                                 z3="-3.007488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.305376"
                                 y3="1.990087"
                                 z3="-1.560664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.227616"
                                 y3="0.365529"
                                 z3="-2.021447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.971232"
                                 y3="0.494895"
                                 z3="3.006975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.731723"
                                 y3="-1.114418"
                                 z3="2.772819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.950192"
                                 y3="-0.929595"
                                 z3="2.862979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.122838"
                                 y3="-0.054857"
                                 z3="-1.815408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.799337"
                                 y3="-1.781514"
                                 z3="-1.533093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.158537"
                                 y3="-0.977585"
                                 z3="-2.996762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H26O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.22409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26O/c1-11-9-12(2)19(13(3)10-11)21(22)20-17(7)15(5)14(4)16(6)18(20)8/h9-10H,1-8H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,14,15,10,11,18,19,17,12,13,7,5,6,3,4,9,2,8,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1C3C3C3C3C3C3C3C3CCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s3;s4;s9;s9;s5;s6;s7;;s12s17;s13s17;s12;s13;s17;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 2.407248 0.000000 3.024265 1.429786 0.000000 3.525204 1.429635 2.487331 0.000000 4.381977 2.460769 1.423428 2.858204 0.000000 4.748013 2.464582 2.862565 1.426317 2.473291 0.000000 5.091510 2.838430 2.469884 2.469801 1.425211 1.426090 0.000000 1.272886 1.514216 2.532614 2.554950 3.838711 3.857011 4.352533 0.000000 2.408740 2.634352 3.744105 3.250226 4.960283 4.598455 5.299460 1.510279 0.000000 2.993152 2.580356 1.523930 3.893263 2.540581 4.385798 3.855589 2.958440 4.127004 0.000000 3.926699 2.575167 3.888608 1.525596 4.381315 2.549747 3.861432 2.987289 3.176793 5.153814 0.000000 3.620972 3.177527 4.077083 3.649289 5.111215 4.768549 5.386632 2.572998 1.434273 4.474505 3.712864 0.000000 2.940836 3.834258 5.016539 4.277276 6.257834 5.686138 6.533367 2.535176 1.438087 5.318186 3.758997 2.482368 0.000000 5.433875 3.861106 2.554168 4.381118 1.523297 3.863361 2.549192 5.086030 6.239972 2.928908 5.903089 6.316400 7.557946 0.000000 6.039667 3.869444 4.387264 2.564026 3.863071 1.524891 2.548753 5.118715 5.643308 5.910370 2.953610 5.738390 6.565915 5.095076 0.000000 6.587960 4.361085 3.856781 3.868106 2.544148 2.559691 1.522979 5.875052 6.783589 5.081016 5.108041 6.757087 8.021011 2.923053 2.946502 0.000000 5.104315 5.344248 6.427376 5.585939 7.512524 6.802061 7.662778 4.376245 2.866590 6.739646 5.021241 2.479124 2.475833 8.769919 7.482012 9.021936 0.000000 4.791795 4.555535 5.488141 4.848795 6.475240 5.934031 6.652291 3.855038 2.455017 5.834203 4.605034 1.416228 2.829179 7.666579 6.703789 7.956738 1.413670 0.000000 4.316698 5.019216 6.199404 5.314110 7.387925 6.663465 7.579574 3.829707 2.457626 6.492762 4.623840 2.833423 1.412966 8.691857 7.390882 9.019369 1.415393 2.423313 0.000000 4.172459 3.043296 3.495800 3.558945 4.274941 4.311026 4.610474 3.072951 2.606782 3.917581 4.129753 1.523149 3.907186 5.313234 5.371395 5.841451 3.839776 2.512754 4.354001 0.000000 2.826660 4.322437 5.470876 4.767538 6.730212 6.182029 7.033270 2.986934 2.599120 5.711140 4.167170 3.899258 1.520687 8.004076 7.040553 8.527753 3.841116 4.348430 2.515500 5.204565 0.000000 6.587751 6.833402 7.900905 6.990898 8.943559 8.145137 9.038113 5.893752 4.384303 8.188888 6.323591 3.868807 3.864059 10.182686 8.694349 10.339716 1.517796 2.553830 2.553024 5.060633 5.063238 0.000000 4.006786 3.370675 2.180287 4.577044 2.763694 4.870093 4.125870 3.844599 4.809822 1.105660 5.913233 4.863919 6.080015 2.713629 6.363635 5.150955 7.196145 6.152933 7.136251 4.012379 6.632721 8.575689 0.000000 3.252963 3.240711 2.180801 4.487960 2.951114 4.906863 4.287051 3.570919 4.893900 1.106905 5.726952 5.437309 5.941333 3.051152 6.403899 5.403924 7.600600 6.799118 7.203283 4.998105 6.078226 9.070095 1.781812 0.000000 2.382280 2.714162 2.195782 4.137074 3.464426 4.923311 4.652639 2.495168 3.488991 1.098858 5.165704 3.922129 4.568314 4.010601 6.428611 5.986971 5.998435 5.205406 5.704150 3.640154 4.978356 7.427580 1.787834 1.764118 0.000000 3.326471 2.694334 4.115755 2.193758 4.909470 3.476069 4.658138 2.502066 2.474851 5.142260 1.098207 3.308637 2.766535 6.408492 4.043612 6.015485 4.309211 4.122294 3.695210 4.094864 3.088404 5.647933 5.982930 5.697786 4.931544 0.000000 4.779067 3.298737 4.557030 2.194125 4.937692 2.915066 4.269049 3.701416 3.509339 5.837394 1.106642 3.668634 4.069159 6.443815 2.968951 5.372590 4.768407 4.312654 4.630365 4.045755 4.736346 5.919941 6.469138 6.533665 5.831738 1.773057 0.000000 4.516989 3.318131 4.516549 2.178267 4.844326 2.823659 4.164389 3.790691 4.139522 5.826452 1.106063 4.798257 4.532029 6.325980 2.852893 5.249820 5.940363 5.649514 5.411455 5.217993 4.637492 7.190076 6.644160 6.245734 5.922617 1.773482 1.781591 0.000000 6.045910 4.398948 3.124994 4.915695 2.191000 4.366758 3.060044 5.579724 6.555206 3.349363 6.430907 6.394406 7.942102 1.109273 5.531306 3.237440 8.873489 7.663886 8.964901 5.193910 8.559221 10.214580 2.785199 3.681150 4.351408 6.949781 6.824292 6.966085 0.000000 6.231142 4.597886 3.414107 4.880977 2.184295 4.111133 2.722597 5.911248 7.111629 3.923795 6.362894 7.238014 8.392963 1.103115 5.118333 2.578592 9.670656 8.587350 9.554114 6.259273 8.754818 11.088547 3.786812 3.872761 5.014440 6.974941 6.909985 6.624891 1.778415 0.000000 5.204743 4.109758 2.703077 4.897039 2.186264 4.625377 3.437517 5.102380 6.350563 2.527335 6.387691 6.557095 7.605723 1.101404 5.953720 3.956759 8.969115 7.930446 8.797338 5.659561 7.935314 10.407551 2.305947 2.333045 3.608851 6.740657 7.037802 6.817418 1.778767 1.776442 0.000000 6.045354 4.104387 4.921605 2.679809 4.662912 2.193535 3.476289 5.112093 5.449172 6.426783 2.450677 5.622438 6.172573 6.007093 1.099308 4.037427 7.056085 6.448939 6.902978 5.527699 6.596578 8.202147 6.984792 6.940134 6.793474 3.525296 2.317874 2.165115 6.472516 6.104016 6.791474 0.000000 6.784911 4.493156 4.901413 3.271547 4.251315 2.186240 2.903953 5.759341 6.127352 6.389603 3.681662 5.966521 7.122867 5.351918 1.107568 2.966396 7.711260 6.825044 7.815915 5.417357 7.774056 8.826994 6.681381 6.985969 6.928603 4.760693 3.409012 3.751291 5.580827 5.370829 6.316342 1.773808 0.000000 6.614434 4.542617 4.891424 3.329176 4.184870 2.187946 2.834358 5.836776 6.526438 6.389791 3.749222 6.738486 7.411344 5.238418 1.106035 2.839994 8.499317 7.754945 8.315249 6.361136 7.726853 9.735884 6.858519 6.724979 7.010596 4.805920 3.917888 3.386358 5.778372 5.035315 6.087313 1.777637 1.778016 0.000000 6.924441 4.887407 4.305164 4.442319 2.984316 3.184609 2.186123 6.376550 7.435625 5.438546 5.646960 7.572439 8.612501 3.105765 3.489622 1.108836 9.826726 8.825306 9.700932 6.742486 8.951871 11.189615 5.577981 5.543161 6.404184 6.529566 6.048717 5.618043 3.636414 2.419534 3.994800 4.533001 3.706064 3.048595 0.000000 7.059959 4.859482 4.128399 4.581665 2.755633 3.387153 2.183266 6.341964 7.208528 5.139135 5.906290 7.025742 8.531407 2.665658 3.880086 1.104388 9.375296 8.205946 9.488820 5.918165 9.144746 10.662335 4.970226 5.505015 6.091363 6.762712 6.106554 6.180472 2.625550 2.334178 3.749520 4.966569 3.694345 3.884437 1.777115 0.000000 7.205747 4.887553 4.644017 4.105783 3.457954 2.692165 2.190896 6.379883 7.127210 5.972956 5.110461 7.019660 8.309759 3.992283 2.490011 1.100483 9.146337 8.106068 9.207050 6.151101 8.868637 10.386281 6.068930 6.374476 6.800562 6.119592 5.191416 5.172638 4.201804 3.664744 5.039796 3.569333 2.230824 2.333408 1.777731 1.778841 0.000000 5.725442 5.237013 6.027963 5.469666 6.879243 6.382731 7.017079 4.736077 3.444817 6.364290 5.326198 2.167430 3.926439 7.981680 7.079583 8.204672 2.170254 1.097392 3.418992 2.671928 5.445520 2.752974 6.513039 7.395141 5.807655 5.000906 4.881564 6.385762 7.831266 8.907040 8.312687 6.887049 7.032156 8.163860 9.150672 8.343044 8.298025 0.000000 5.007385 5.942671 7.152987 6.186192 8.358917 7.551490 8.526749 4.698646 3.447700 7.419069 5.344112 3.930886 2.165080 9.676481 8.199582 9.969845 2.173176 3.419644 1.097500 5.451335 2.680369 2.753173 8.112532 8.052543 6.596081 4.353737 5.363565 5.993785 9.997537 10.516836 9.747159 7.619860 8.669869 9.084271 10.609493 10.489583 10.135427 4.327734 0.000000 5.211961 4.125750 4.472676 4.530447 5.107662 5.139457 5.387382 4.146822 3.494429 4.796132 5.017315 2.165930 4.641175 6.008764 6.061413 6.466588 3.979001 2.567763 4.802160 1.103730 6.044362 4.939935 4.698550 5.897687 4.517437 5.010859 4.747522 6.107981 5.709534 6.951601 6.396471 6.219756 5.930930 7.084820 7.440195 6.416894 6.696845 2.255679 5.873919 0.000000 3.843902 2.927083 2.979267 3.811869 3.858232 4.515891 4.522486 2.959817 2.897089 3.043022 4.653904 2.192210 4.252263 4.693852 5.776354 5.766054 4.537451 3.300140 4.888264 1.104232 5.390277 5.802687 3.017629 4.139062 2.755160 4.589162 4.787427 5.692611 4.555426 5.723110 4.882750 6.071640 5.896408 6.666182 6.587958 5.743865 6.260191 3.516259 5.967896 1.782975 0.000000 4.390170 2.665907 3.140896 2.830468 3.634959 3.353939 3.706113 3.189513 3.011996 3.954272 3.537236 2.192025 4.351002 4.784397 4.338485 4.874659 4.484064 3.217050 4.908289 1.104041 5.537476 5.713494 4.082492 4.997937 3.951307 3.785656 3.394436 4.573443 4.702289 5.620550 5.313417 4.570162 4.327984 5.335975 5.817001 5.012623 5.099477 3.369494 5.987972 1.786289 1.770759 0.000000 2.571871 4.578951 5.512327 5.291811 6.853425 6.685903 7.359364 3.142588 3.016343 5.466919 4.951492 4.323090 2.173311 7.989040 7.697279 8.871089 4.425284 4.857569 3.164897 5.519988 1.103305 5.634024 6.388096 5.714489 4.636680 3.929880 5.613847 5.432307 8.556964 8.777068 7.770181 7.367283 8.452546 8.339180 9.241648 9.426077 9.330305 5.931522 3.311782 6.370305 5.495973 5.961073 0.000000 3.920283 5.340354 6.541564 5.631492 7.768383 7.030236 7.981408 4.055444 3.486536 6.814432 4.806799 4.641548 2.167102 9.074738 7.742388 9.452692 4.002096 4.812473 2.590029 6.049746 1.104040 4.971550 7.727602 7.172973 6.068127 3.712655 5.255753 5.167190 9.629534 9.803508 9.027826 7.175439 8.467416 8.425023 9.877571 10.109192 9.721076 5.885822 2.292084 6.804086 6.336946 6.391526 1.795290 0.000000 2.612922 3.885354 5.068843 4.174258 6.223015 5.533467 6.424002 2.793853 2.854704 5.495269 3.543261 4.237128 2.195927 7.532532 6.334627 7.880817 4.581453 4.904619 3.346185 5.377297 1.104841 5.870513 6.497207 5.765939 4.937707 2.529661 4.284945 3.824713 8.190843 8.181210 7.501363 5.883766 7.165392 6.918942 8.215408 8.585888 8.209939 5.987359 3.585351 6.320933 5.549647 5.502528 1.758530 1.793360 0.000000 6.907754 7.422175 8.398722 7.749592 9.519745 8.945637 9.750933 6.358751 4.883082 8.497883 7.180045 4.417292 4.298911 10.681336 9.605706 11.088039 2.175372 3.155668 3.006625 5.576809 5.400077 1.107537 8.846275 9.349423 7.645583 6.437595 6.871133 8.064912 10.689415 11.637812 10.813933 9.161634 9.760919 10.640905 11.926593 11.360646 11.210248 3.306339 3.056187 5.411840 6.171673 6.367688 5.787074 5.281282 6.329570 0.000000 7.037327 7.337169 8.514402 7.356402 9.545671 8.526318 9.539084 6.384659 4.902428 8.899002 6.481734 4.598371 4.148660 10.859240 8.944065 10.836921 2.179878 3.390121 2.766259 5.878557 5.134291 1.104898 9.374411 9.732666 8.151101 5.768867 6.051118 7.226682 10.963695 11.717174 11.105107 8.330957 9.121038 9.953510 11.651771 11.247790 10.820816 3.690843 2.597644 5.846804 6.664033 6.416577 5.813126 4.822959 5.904841 1.779241 0.000000 7.223429 7.149816 8.157832 7.217704 9.083746 8.241359 9.104298 6.394260 4.901742 8.510384 6.615105 4.095838 4.643563 10.290618 8.707524 10.311320 2.180307 2.688865 3.452502 5.035147 5.955971 1.103731 8.789243 9.464386 7.828973 6.094646 6.061678 7.517058 10.221066 11.186173 10.599894 8.252942 8.700745 9.784005 11.228440 10.567483 10.288861 2.449893 3.791294 4.701312 5.867080 5.636120 6.557237 5.944963 6.680745 1.782386 1.788645 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5087836 0.1707765 0.1614300</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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 17020 NPrTT= 85618 LenC2= 15175 LenP2D= 47582.</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= 272 RedAO= T EigKep= 2.13D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 263 264 265 265 265 MxSgAt= 48 MxSgA2= 48.</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">-889.336608300698</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.520945654566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184337353868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.727087482584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206141828018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.323533614108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.403553868476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.652455915018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.328922300910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.831166236772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178710321754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.834899652715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003733415943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835536951824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000637299109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835609874282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072922458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835753350815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143476533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835760539715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007188900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835755007753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005531962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835762407391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007399638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835762632229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835762634846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835762634939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835762634977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835762635015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-889.835762635</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.864153086753e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.730334616694e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.122832676541e+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=      243862 IEndB=      243862 NGot=   402653184 MDV=   402500219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500219 LenY=   402425794</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">-3.26198856e-01 -6.31726761e-01 -1.03713772e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009370193 0.037230299 0.065987045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001503195 0.003520792 -0.000001056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001370280 0.003710568 0.002544073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000359696 -0.004013903 -0.000824318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001034536 0.002356064 0.000389475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001969013 -0.001497049 0.001290104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174832 0.000469959 -0.002650097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010101900 -0.031288221 -0.056028635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005554799 -0.002173041 0.001418338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001707118 0.014872598 0.009724358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007857627 -0.011225838 0.002903792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002318316 0.002114917 -0.007923609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004820796 -0.002598653 0.006584547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004701824 0.009627675 -0.000247630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000942155 -0.010224196 0.001521396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007432327 -0.001731342 -0.005774996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006178224 -0.003775971 -0.005974223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000570080 0.000032854 0.003577038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003138164 0.002477308 -0.000819507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012024016 0.007219453 -0.005388414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000657371 0.003734821 0.017896578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009599575 -0.002836669 -0.006060442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003610770 0.000277481 -0.000142021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000554573 0.000481879 -0.001943946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001117353 0.003941591 0.002640194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002832757 -0.000883709 -0.001785337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003009518 -0.001825956 -0.000723024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003466452 0.001646901 0.001526982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003430633 0.000870839 -0.004594329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005430129 -0.000669191 0.000557237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003654770 -0.002473384 -0.001927058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003934175 0.000251918 -0.002425597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002444923 -0.002706591 -0.005009885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005190242 -0.001219380 0.000026531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005599675 -0.001581275 0.003038879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001203187 0.003172085 0.000191415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000284544 -0.003937161 -0.000047302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000576700 0.002023578 -0.006006161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004240130 -0.003886907 0.003253788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003856678 0.000175059 -0.003527795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002822380 -0.002422200 -0.004210189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002394965 0.000484616 -0.000680944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168678 -0.002552050 -0.000592820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004797992 -0.003642312 -0.001638112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001983061 -0.000317333 0.003226219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004433133 0.001382731 0.001114598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001406654 -0.004183095 0.001259685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001507879 0.001589440 -0.003724825</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065987045</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009336627</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860949010483</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860956897784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007887301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860956681855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000215929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860956921410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860956924249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860956924967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860956924993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860956924958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-889.860956925</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.851159702507e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.665126959828e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.091140686556e+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=      243862 IEndB=      243862 NGot=   402653184 MDV=   402500219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500219 LenY=   402425794</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.742265 -9.977560 -9.918429 -9.916260 -9.916009 -9.909526 -9.907626 -9.907333 -9.906555 -9.904439 -9.902677 -9.901732 -9.896076 -9.895087 -9.893173 -9.888972 -9.887932 -9.886357 -9.885329 -9.884398 -9.878470 -9.878420 -0.935980 -0.784036 -0.779962 -0.719990 -0.716718 -0.706206 -0.704174 -0.652803 -0.648151 -0.631895 -0.628966 -0.626279 -0.607823 -0.599352 -0.571982 -0.543600 -0.517740 -0.510684 -0.491478 -0.476170 -0.449142 -0.435058 -0.427070 -0.398180 -0.392687 -0.385230 -0.381144 -0.372605 -0.371294 -0.367607 -0.367095 -0.364975 -0.359551 -0.358835 -0.354921 -0.351565 -0.349845 -0.349367 -0.346343 -0.345177 -0.341937 -0.341421 -0.329554 -0.323797 -0.319407 -0.314777 -0.306107 -0.301614 -0.294966 -0.287834 -0.286017 -0.280382 -0.274765 -0.211173 -0.210393 -0.203224 -0.195274 -0.185913 -0.084708 -0.034593 -0.030296 -0.023188 0.003920 0.075705 0.081801 0.086826 0.090268 0.096394 0.097866 0.101459 0.104295 0.109108 0.122011 0.123419 0.128216 0.129831 0.134161 0.137883 0.141558 0.146511 0.154882 0.155747 0.159699 0.161619 0.162616 0.166913 0.172172 0.174206 0.177422 0.178697 0.179355 0.182278 0.187551 0.193432 0.198226 0.203320 0.210703 0.216255 0.222761 0.225246 0.231506 0.238842 0.244968 0.255715 0.257304 0.262838 0.268831 0.275878 0.280973 0.281836 0.284916 0.288435 0.290721 0.299626 0.300954 0.303190 0.304783 0.314329 0.315973 0.322323 0.330240 0.331207 0.342115 0.344907 0.355787 0.364090 0.367888 0.373722 0.375602 0.380664 0.386149 0.390856 0.400055 0.407396 0.416394 0.419382 0.420843 0.431114 0.434592 0.436832 0.444248 0.447529 0.453008 0.458529 0.465590 0.475588 0.485781 0.496424 0.499590 0.502015 0.506684 0.512862 0.520606 0.528615 0.546213 0.553346 0.562323 0.572445 0.587221 0.605816 0.610305 0.626383 0.632476 0.645798 0.650121 0.656156 0.665789 0.673265 0.711051 0.736943 0.762922 0.772631 0.789885 0.806089 0.823382 0.841936 0.853641 0.868307 0.882223 0.893236 0.896736 0.918440 0.920527 0.936926 0.953834 0.969537 0.982240 0.993715 1.002906 1.013436 1.020836 1.038187 1.043557 1.059270 1.070695 1.073224 1.090028 1.095899 1.100815 1.110642 1.114007 1.117126 1.130417 1.144476 1.154925 1.164298 1.175020 1.178802 1.189382 1.202249 1.222215 1.236075 1.241513 1.246370 1.258350 1.265667 1.280965 1.299334 1.334107 1.340504 1.347148 1.354588 1.370692 1.375203 1.399107 1.427429 1.432194 1.736535 22.313349 22.435254 22.557176 22.601273 22.607971 22.617931 22.624714 22.637377 22.641166 22.644161 22.654143 22.657105 22.661983 22.671679 22.677784 22.712788 22.731149 22.744908 22.763287 22.822279 22.896244 41.582995</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.851159702507D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26659.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-26T08:47:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.162715 0.217895 0.086510 0.079179 0.131762 0.143765 0.190191 -0.106232 0.143628 -0.838516 -0.856341 0.373119 0.368057 -0.828955 -0.833940 -0.851483 0.517657 -0.698810 -0.629907 -0.884749 -0.868366 -0.830684 0.211875 0.279643 0.221334 0.224343 0.264015 0.216561 0.229152 0.233876 0.219381 0.218140 0.234063 0.233099 0.244288 0.237203 0.237234 0.249766 0.249799 0.235378 0.219806 0.261337 0.275698 0.229707 0.223569 0.234868 0.228184 0.226616</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">1.13254 0.85912 0.97236 0.89906 1.35351 0.97198 1.03653 0.42105 0.31824 0.24055 1.17433 0.81373 0.74442 0.47513 0.87915 0.91348 0.81623 -0.03334 -0.08909 0.21720 1.17440 0.81379 0.74910 0.45730 0.89714 0.89453 0.78063 -0.05045 -0.04427 0.18501 1.17439 0.81373 0.74771 0.46154 0.89439 0.89593 0.78262 -0.04007 -0.02982 0.19884 1.17437 0.81382 0.74679 0.45375 0.89162 0.89630 0.79715 -0.06728 -0.07850 0.18247 1.17437 0.81385 0.74669 0.44999 0.90019 0.88769 0.79540 -0.06207 -0.08765 0.19580 1.17440 0.81381 0.74978 0.45598 0.87726 0.91562 0.78314 -0.01634 -0.07150 0.14871 1.17460 0.81358 0.77880 0.48648 0.93765 0.70802 0.81880 0.11260 0.21405 0.07552 1.17433 0.81377 0.74185 0.50865 0.88158 0.82226 0.90344 -0.02100 0.19227 -0.14637 1.17417 0.81426 0.72077 0.73658 0.94264 0.87358 0.91949 0.27825 0.17900 0.20600 1.17417 0.81421 0.71962 0.74927 0.91622 0.89732 0.92106 0.22462 0.21529 0.22609 1.17443 0.81375 0.75490 0.44802 0.89305 0.76676 0.90285 -0.03701 0.14807 -0.19215 1.17444 0.81382 0.75624 0.42137 0.88901 0.76475 0.90651 -0.12848 0.14028 -0.07978 1.17418 0.81427 0.71991 0.74570 0.90885 0.90530 0.92009 0.21112 0.20558 0.25742 1.17418 0.81427 0.71937 0.74597 0.93261 0.88663 0.91513 0.26479 0.19035 0.23468 1.17418 0.81427 0.71986 0.74557 0.88519 0.93749 0.91218 0.18319 0.25117 0.24003 1.17444 0.81397 0.76046 0.38804 0.88602 0.76301 0.91757 -0.09378 0.13888 -0.22660 1.17437 0.81393 0.74808 0.57536 0.89617 0.80202 0.92442 0.19118 0.26731 0.25136 1.17436 0.81394 0.74636 0.58467 0.90282 0.80771 0.91420 0.21561 0.26537 0.17210 1.17418 0.81418 0.71954 0.77141 0.91101 0.91835 0.90579 0.20540 0.22899 0.21859 1.17418 0.81426 0.72315 0.73293 0.93277 0.93387 0.86685 0.22898 0.24105 0.16243 1.17419 0.81431 0.72349 0.73123 0.89271 0.92184 0.91802 0.18131 0.22864 0.22954 0.51136 0.26921 0.50730 0.25056 0.51166 0.23153 0.51480 0.23030 0.50863 0.25870 0.50967 0.25859 0.50732 0.25740 0.51236 0.24871 0.51291 0.23744 0.51507 0.22846 0.50889 0.25815 0.50954 0.25512 0.50709 0.25361 0.51084 0.25158 0.51427 0.23849 0.51715 0.24639 0.51670 0.24555 0.51340 0.25973 0.51034 0.24555 0.50710 0.23090 0.50482 0.23053 0.51367 0.27299 0.50832 0.26326 0.50636 0.25665 0.50915 0.26419 0.51093 0.26416</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.204941 0.088759 0.142823 0.100735 0.189513 0.185735 0.169150 -0.120094 0.129207 -0.844738 -0.857885 0.327328 0.341850 -0.862414 -0.877964 -0.863124 0.477978 -0.644203 -0.597142 -0.867441 -0.810481 -0.815285 0.219431 0.242137 0.256814 0.254900 0.232676 0.231741 0.235285 0.238937 0.249644 0.256468 0.232965 0.235333 0.239300 0.237584 0.247238 0.236460 0.237749 0.226872 0.244117 0.262008 0.264651 0.213346 0.228416 0.236982 0.226669 0.224910</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.97702919e-01 -5.76027141e-01 -1.17919568e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7567 -1.4641 -2.9972</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4205</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.3735 -128.8748 -135.1793</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4714 -0.5131 -4.2250</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7691 -2.7323 -9.0368 -4.4714 -0.5131 -4.2250</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.7502 -23.7924 -2.6718 -17.3631 -23.2798 -7.6613 18.0195 -18.1504 6.6085 -6.2957</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6650.3577 -1738.1182 -1409.4502 182.5170 30.3999 267.2444 -92.3021 28.3584 -119.9745 -1460.7070 -1377.2700 -533.1528 -29.0098 20.4995 80.6104</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-889.8609569</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.844E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.466E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.7500096,-2.0313848,-6.7186248,-3.3243528,-0.3814824,-3.141205</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H26O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2977029 -0.5760271 -1.1791957</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.64609338"
                        y3="1.2330847"
                        z3="2.19252649">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017047 0.000030883 0.000060723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000047276 -0.000008440 0.000014250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004455 0.000012735 0.000009404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019020 0.000005675 -0.000008676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006310 0.000002377 0.000002119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003630 -0.000004390 0.000007841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003437 0.000014273 0.000003986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000037899 -0.000046379 -0.000093569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015716 -0.000010274 0.000048892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019014 -0.000005114 -0.000008633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006671 -0.000005624 0.000005430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000022663 -0.000001917 -0.000030003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000026941 0.000009849 -0.000009603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000504 0.000001535 0.000002183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004275 0.000004172 -0.000006731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003974 0.000001902 -0.000000308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009546 -0.000009469 0.000030415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024833 0.000017252 -0.000006085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011931 -0.000008852 -0.000025358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013338 -0.000012103 0.000000756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004721 -0.000010185 -0.000002473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001587 -0.000001569 -0.000002573</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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      </module>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275167</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2018</scalar>
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               <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>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                  <atom elementType="H"
                        id="a35"
                        x3="-5.67993"
                        y3="-0.36089"
                        z3="-0.1288"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.22563"
                        y3="0.44332"
                        z3="-1.64703"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.0112"
                        y3="-1.31388"
                        z3="-1.47228"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.01679"
                        y3="0.20927"
                        z3="-2.91749"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.86707"
                        y3="-1.06228"
                        z3="0.78236"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.99813"
                        y3="1.21176"
                        z3="-3.00749"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.30538"
                        y3="1.99009"
                        z3="-1.56066"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.22762"
                        y3="0.36553"
                        z3="-2.02145"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.97123"
                        y3="0.4949"
                        z3="3.00698"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.73172"
                        y3="-1.11442"
                        z3="2.77282"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.95019"
                        y3="-0.9296"
                        z3="2.86298"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.12284"
                        y3="-0.05486"
                        z3="-1.81541"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.79934"
                        y3="-1.78151"
                        z3="-1.53309"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.15854"
                        y3="-0.97759"
                        z3="-2.99676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C21H26O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.22409999999985</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/C21H26O/c1-11-9-12(2)19(13(3)10-11)21(22)20-17(7)15(5)14(4)16(6)18(20)8/h9-10H,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,14,15,10,11,18,19,17,12,13,7,5,6,3,4,9,2,8,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1C3C3C3C3C3C3C3C3CCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s3;s4;s9;s9;s5;s6;s7;;s12s17;s13s17;s12;s13;s17;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;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-13013.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=000275167-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">000275167</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000230 0.000067 0.092543 0.024989</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.426649e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1799.0093429038</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.646093"
                                 y3="1.233085"
                                 z3="2.192526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.896475"
                                 y3="0.368485"
                                 z3="0.559189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.820518"
                                 y3="1.454737"
                                 z3="0.456762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.294278"
                                 y3="-0.966323"
                                 z3="0.23686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.139979"
                                 y3="1.201638"
                                 z3="-0.013464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.611132"
                                 y3="-1.202064"
                                 z3="-0.257812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.524353"
                                 y3="-0.115752"
                                 z3="-0.398128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.500761"
                                 y3="0.649276"
                                 z3="1.070793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.719649"
                                 y3="0.249764"
                                 z3="0.27352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.413927"
                                 y3="2.886347"
                                 z3="0.784692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.356024"
                                 y3="-2.14755"
                                 z3="0.464511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.782397"
                                 y3="0.423376"
                                 z3="-1.148824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.860912"
                                 y3="-0.271523"
                                 z3="0.976282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.146871"
                                 y3="2.340102"
                                 z3="-0.115938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.06018"
                                 y3="-2.611199"
                                 z3="-0.629281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.926772"
                                 y3="-0.352978"
                                 z3="-0.942564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.091622"
                                 y3="-0.478491"
                                 z3="-1.162004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.96934"
                                 y3="0.061087"
                                 z3="-1.831184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.009874"
                                 y3="-0.641177"
                                 z3="0.241629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.654464"
                                 y3="1.027852"
                                 z3="-1.974873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.881573"
                                 y3="-0.472188"
                                 z3="2.48353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.354946"
                                 y3="-0.846266"
                                 z3="-1.918614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.736638"
                                 y3="3.582528"
                                 z3="-0.011344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.883047"
                                 y3="3.225469"
                                 z3="1.728175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.329604"
                                 y3="2.997627"
                                 z3="0.923801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.587673"
                                 y3="-1.847833"
                                 z3="0.939554">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.095211"
                                 y3="-2.657137"
                                 z3="-0.482567">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.827644"
                                 y3="-2.900644"
                                 z3="1.123146">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.159297"
                                 y3="2.786506"
                                 z3="-1.131347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.172481"
                                 y3="1.994057"
                                 z3="0.096758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.919942"
                                 y3="3.151939"
                                 z3="0.592945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.29929"
                                 y3="-3.369026"
                                 z3="-0.394286">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.274269"
                                 y3="-2.692925"
                                 z3="-1.712883">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.986722"
                                 y3="-2.895832"
                                 z3="-0.096535">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.679929"
                                 y3="-0.360888"
                                 z3="-0.128802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.225631"
                                 y3="0.44332"
                                 z3="-1.647025">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.011199"
                                 y3="-1.313882"
                                 z3="-1.472279">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.016791"
                                 y3="0.209265"
                                 z3="-2.917491">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.867069"
                                 y3="-1.062283"
                                 z3="0.782363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.998129"
                                 y3="1.211758"
                                 z3="-3.007488">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.305376"
                                 y3="1.990087"
                                 z3="-1.560664">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.227616"
                                 y3="0.365529"
                                 z3="-2.021447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.971232"
                                 y3="0.494895"
                                 z3="3.006975">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.731723"
                                 y3="-1.114418"
                                 z3="2.772819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.950192"
                                 y3="-0.929595"
                                 z3="2.862979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.122838"
                                 y3="-0.054857"
                                 z3="-1.815408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.799337"
                                 y3="-1.781514"
                                 z3="-1.533093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.158537"
                                 y3="-0.977585"
                                 z3="-2.996762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H26O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.22409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26O/c1-11-9-12(2)19(13(3)10-11)21(22)20-17(7)15(5)14(4)16(6)18(20)8/h9-10H,1-8H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,14,15,10,11,18,19,17,12,13,7,5,6,3,4,9,2,8,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1C3C3C3C3C3C3C3C3CCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s3;s4;s9;s9;s5;s6;s7;;s12s17;s13s17;s12;s13;s17;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.106554 6.180472 2.625550 2.334179 3.749521 4.966569 3.694345 3.884437 1.777115 0.000000 7.205747 4.887553 4.644017 4.105783 3.457954 2.692165 2.190896 6.379883 7.127210 5.972956 5.110461 7.019661 8.309759 3.992283 2.490010 1.100483 9.146338 8.106069 9.207050 6.151102 8.868637 10.386281 6.068930 6.374476 6.800562 6.119592 5.191416 5.172637 4.201804 3.664744 5.039797 3.569333 2.230824 2.333407 1.777731 1.778841 0.000000 5.725442 5.237013 6.027963 5.469667 6.879244 6.382731 7.017079 4.736077 3.444818 6.364290 5.326199 2.167431 3.926439 7.981680 7.079583 8.204672 2.170255 1.097393 3.418992 2.671929 5.445520 2.752975 6.513039 7.395141 5.807654 5.000906 4.881564 6.385762 7.831266 8.907040 8.312686 6.887049 7.032156 8.163860 9.150672 8.343044 8.298026 0.000000 5.007386 5.942671 7.152987 6.186193 8.358917 7.551489 8.526749 4.698646 3.447701 7.419070 5.344112 3.930886 2.165080 9.676481 8.199583 9.969845 2.173176 3.419644 1.097500 5.451335 2.680369 2.753173 8.112533 8.052543 6.596081 4.353737 5.363565 5.993785 9.997537 10.516836 9.747159 7.619860 8.669869 9.084271 10.609493 10.489583 10.135428 4.327734 0.000000 5.211960 4.125751 4.472677 4.530448 5.107663 5.139457 5.387382 4.146822 3.494429 4.796133 5.017316 2.165930 4.641175 6.008764 6.061414 6.466588 3.979001 2.567763 4.802160 1.103730 6.044362 4.939936 4.698551 5.897687 4.517437 5.010859 4.747522 6.107981 5.709534 6.951601 6.396471 6.219757 5.930930 7.084821 7.440195 6.416895 6.696846 2.255679 5.873919 0.000000 3.843901 2.927083 2.979267 3.811869 3.858232 4.515891 4.522485 2.959817 2.897089 3.043021 4.653904 2.192210 4.252263 4.693852 5.776355 5.766054 4.537451 3.300140 4.888263 1.104232 5.390278 5.802688 3.017629 4.139061 2.755159 4.589162 4.787427 5.692611 4.555425 5.723109 4.882750 6.071640 5.896408 6.666182 6.587958 5.743865 6.260191 3.516259 5.967896 1.782976 0.000000 4.390170 2.665908 3.140896 2.830468 3.634960 3.353939 3.706113 3.189513 3.011995 3.954273 3.537236 2.192024 4.351002 4.784398 4.338485 4.874660 4.484064 3.217050 4.908288 1.104041 5.537476 5.713495 4.082492 4.997937 3.951307 3.785656 3.394436 4.573443 4.702289 5.620550 5.313417 4.570163 4.327984 5.335976 5.817001 5.012624 5.099478 3.369494 5.987972 1.786290 1.770760 0.000000 2.571872 4.578951 5.512327 5.291812 6.853425 6.685902 7.359364 3.142588 3.016343 5.466919 4.951492 4.323090 2.173311 7.989040 7.697279 8.871089 4.425284 4.857569 3.164897 5.519988 1.103305 5.634025 6.388096 5.714489 4.636680 3.929880 5.613847 5.432307 8.556964 8.777067 7.770180 7.367283 8.452546 8.339180 9.241648 9.426078 9.330305 5.931522 3.311782 6.370306 5.495972 5.961073 0.000000 3.920284 5.340354 6.541564 5.631492 7.768383 7.030236 7.981408 4.055444 3.486536 6.814432 4.806800 4.641548 2.167102 9.074738 7.742389 9.452693 4.002095 4.812472 2.590029 6.049746 1.104039 4.971549 7.727602 7.172973 6.068126 3.712655 5.255753 5.167190 9.629534 9.803508 9.027825 7.175439 8.467416 8.425024 9.877571 10.109192 9.721076 5.885821 2.292083 6.804086 6.336946 6.391525 1.795289 0.000000 2.612923 3.885354 5.068843 4.174259 6.223015 5.533467 6.424002 2.793853 2.854704 5.495269 3.543261 4.237127 2.195927 7.532532 6.334627 7.880817 4.581452 4.904618 3.346184 5.377297 1.104841 5.870513 6.497207 5.765939 4.937707 2.529661 4.284945 3.824713 8.190843 8.181210 7.501363 5.883765 7.165392 6.918942 8.215408 8.585888 8.209939 5.987359 3.585351 6.320933 5.549647 5.502528 1.758530 1.793360 0.000000 6.907754 7.422175 8.398722 7.749593 9.519746 8.945637 9.750933 6.358751 4.883082 8.497884 7.180045 4.417292 4.298911 10.681337 9.605707 11.088039 2.175371 3.155668 3.006624 5.576809 5.400077 1.107537 8.846275 9.349423 7.645583 6.437595 6.871132 8.064912 10.689415 11.637812 10.813932 9.161634 9.760919 10.640905 11.926592 11.360646 11.210248 3.306339 3.056187 5.411840 6.171674 6.367687 5.787074 5.281281 6.329569 0.000000 7.037327 7.337168 8.514402 7.356402 9.545671 8.526318 9.539083 6.384659 4.902427 8.899002 6.481734 4.598370 4.148660 10.859240 8.944065 10.836921 2.179878 3.390121 2.766258 5.878556 5.134291 1.104898 9.374411 9.732665 8.151100 5.768867 6.051117 7.226682 10.963695 11.717173 11.105106 8.330956 9.121037 9.953510 11.651771 11.247790 10.820816 3.690843 2.597644 5.846804 6.664033 6.416576 5.813126 4.822958 5.904840 1.779241 0.000000 7.223429 7.149816 8.157832 7.217705 9.083746 8.241359 9.104298 6.394260 4.901743 8.510385 6.615105 4.095838 4.643564 10.290618 8.707524 10.311320 2.180307 2.688865 3.452502 5.035147 5.955971 1.103732 8.789243 9.464386 7.828973 6.094646 6.061678 7.517058 10.221066 11.186172 10.599894 8.252942 8.700744 9.784005 11.228440 10.567483 10.288862 2.449892 3.791294 4.701312 5.867080 5.636119 6.557237 5.944963 6.680744 1.782386 1.788646 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H26O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.513038"
                                 y3="-2.116856"
                                 z3="1.442708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.900664"
                                 y3="-0.452754"
                                 z3="0.429272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.927767"
                                 y3="-1.274179"
                                 z3="-0.131631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.154564"
                                 y3="0.913835"
                                 z3="0.763675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.205018"
                                 y3="-0.704447"
                                 z3="-0.396553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.430487"
                                 y3="1.479143"
                                 z3="0.469014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.446067"
                                 y3="0.673913"
                                 z3="-0.125913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.450304"
                                 y3="-1.073603"
                                 z3="0.716122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.719258"
                                 y3="-0.477077"
                                 z3="0.155003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.675049"
                                 y3="-2.729755"
                                 z3="-0.505518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.106231"
                                 y3="1.760536"
                                 z3="1.478894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.79281"
                                 y3="0.01353"
                                 z3="-1.190744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.89304"
                                 y3="-0.451015"
                                 z3="0.985456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.319817"
                                 y3="-1.563766"
                                 z3="-0.978986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.726833"
                                 y3="2.938978"
                                 z3="0.795132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.805941"
                                 y3="1.271784"
                                 z3="-0.461706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.181331"
                                 y3="0.587261"
                                 z3="-0.856294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.023896"
                                 y3="0.527794"
                                 z3="-1.665782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.088152"
                                 y3="0.097439"
                                 z3="0.468367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.626347"
                                 y3="-0.031014"
                                 z3="-2.169193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.903477"
                                 y3="-0.964814"
                                 z3="2.416675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.490446"
                                 y3="1.132733"
                                 z3="-1.397019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.050499"
                                 y3="-2.949051"
                                 z3="-1.522095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.195082"
                                 y3="-3.414226"
                                 z3="0.191836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.610617"
                                 y3="-2.999408"
                                 z3="-0.463534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.792446"
                                 y3="1.184725"
                                 z3="1.737507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.223957"
                                 y3="2.617999"
                                 z3="0.862135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.512317"
                                 y3="2.171849"
                                 z3="2.421917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.3569"
                                 y3="-1.492833"
                                 z3="-2.085367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.309167"
                                 y3="-1.2533"
                                 z3="-0.60261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.19069"
                                 y3="-2.627906"
                                 z3="-0.725956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.897968"
                                 y3="3.425736"
                                 z3="1.328545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.909604"
                                 y3="3.527884"
                                 z3="-0.124918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.630334"
                                 y3="3.039005"
                                 z3="1.425207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.570704"
                                 y3="0.981541"
                                 z3="0.286902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.169663"
                                 y3="0.919767"
                                 z3="-1.443268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.781843"
                                 y3="2.371602"
                                 z3="-0.491402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.078022"
                                 y3="0.888768"
                                 z3="-2.700693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.972508"
                                 y3="0.137254"
                                 z3="1.117086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.970396"
                                 y3="0.244413"
                                 z3="-3.181117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.173252"
                                 y3="-1.03614"
                                 z3="-2.230461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.182954"
                                 y3="0.663259"
                                 z3="-1.882971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.884083"
                                 y3="-2.067747"
                                 z3="2.437825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.808313"
                                 y3="-0.613911"
                                 z3="2.943023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.015767"
                                 y3="-0.641523"
                                 z3="2.9895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.171945"
                                 y3="0.309824"
                                 z3="-1.688595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.019443"
                                 y3="1.738915"
                                 z3="-0.639719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.330175"
                                 y3="1.761219"
                                 z3="-2.290072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H26O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.22409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26O/c1-11-9-12(2)19(13(3)10-11)21(22)20-17(7)15(5)14(4)16(6)18(20)8/h9-10H,1-8H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,14,15,10,11,18,19,17,12,13,7,5,6,3,4,9,2,8,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1C3C3C3C3C3C3C3C3CCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s3;s4;s9;s9;s5;s6;s7;;s12s17;s13s17;s12;s13;s17;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;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">0.5087836 0.1707765 0.1614300</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= 17020 NPrTT= 85618 LenC2= 15175 LenP2D= 47582.</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= 272 RedAO= T EigKep= 2.13D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 262 263 263 264 264 MxSgAt= 48 MxSgA2= 48.</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">-889.376124259557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.549387315108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173263055551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.678286863989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128899548881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-887.774591998704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.903694865285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.617183852479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.842591853775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.835847947602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218664095124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.854923340842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019075393240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860419095983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005495755141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860851248072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000432152089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860866450012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015201940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860869238285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002788272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860965354966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096116682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860975907257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010552290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860975435698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000471559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860975998754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000563056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860976003933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860976004298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860976004385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.860976004391</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">-889.860976004409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-889.860976004</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.851159139598e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.665126671436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.091140438568e+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=      244318 IEndB=      244318 NGot=   402653184 MDV=   402499763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499763 LenY=   402425338</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 402652428 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.52D+02 9.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.53D+02 1.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.65D-01 5.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 6.12D-05 6.58D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 6.24D-09 7.97D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.42D-13 8.87D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 7.54D-16 3.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 657 with 147 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 239.23 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">316.047 -9.411 208.767 -12.534 -3.911 192.881</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">515.197 -24.497 408.984 -36.614 -34.054 372.412</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">PT8970.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-26T09:26:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.74226 -9.97756 -9.91843 -9.91626 -9.91600 -9.90953 -9.90761 -9.90736 -9.90657 -9.90444 -9.90270 -9.90175 -9.89608 -9.89508 -9.89317 -9.88898 -9.88793 -9.88636 -9.88533 -9.88440 -9.87848 -9.87841 -0.93598 -0.78404 -0.77996 -0.71999 -0.71672 -0.70620 -0.70417 -0.65281 -0.64816 -0.63189 -0.62897 -0.62628 -0.60782 -0.59935 -0.57199 -0.54360 -0.51774 -0.51068 -0.49148 -0.47617 -0.44915 -0.43506 -0.42707 -0.39818 -0.39269 -0.38523 -0.38114 -0.37261 -0.37129 -0.36761 -0.36710 -0.36498 -0.35955 -0.35884 -0.35492 -0.35156 -0.34985 -0.34937 -0.34634 -0.34518 -0.34194 -0.34143 -0.32956 -0.32380 -0.31941 -0.31477 -0.30611 -0.30161 -0.29497 -0.28783 -0.28602 -0.28039 -0.27477 -0.21117 -0.21040 -0.20323 -0.19528 -0.18591</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.08471 -0.03460 -0.03029 -0.02320 0.00391 0.07571 0.08179 0.08683 0.09027 0.09640 0.09787 0.10146 0.10429 0.10911 0.12202 0.12342 0.12821 0.12982 0.13415 0.13788 0.14156 0.14650 0.15488 0.15574 0.15969 0.16161 0.16261 0.16688 0.17217 0.17420 0.17743 0.17869 0.17934 0.18226 0.18755 0.19341 0.19822 0.20332 0.21069 0.21626 0.22277 0.22524 0.23148 0.23884 0.24497 0.25568 0.25729 0.26281 0.26882 0.27584 0.28097 0.28183 0.28493 0.28844 0.29073 0.29963 0.30094 0.30318 0.30478 0.31432 0.31596 0.32232 0.33024 0.33120 0.34211 0.34490 0.35578 0.36407 0.36788 0.37372 0.37560 0.38065 0.38613 0.39087 0.40005 0.40743 0.41641 0.41936 0.42084 0.43113 0.43459 0.43685 0.44424 0.44753 0.45302 0.45854 0.46559 0.47559 0.48579 0.49639 0.49959 0.50198 0.50668 0.51285 0.52060 0.52861 0.54620 0.55336 0.56234 0.57242 0.58723 0.60580 0.61033 0.62641 0.63248 0.64580 0.65012 0.65615 0.66580 0.67324 0.71107 0.73695 0.76297 0.77265 0.78990 0.80605 0.82338 0.84191 0.85363 0.86830 0.88222 0.89323 0.89675 0.91844 0.92053 0.93693 0.95383 0.96952 0.98223 0.99370 1.00289 1.01344 1.02084 1.03819 1.04354 1.05928 1.07070 1.07322 1.09002 1.09590 1.10080 1.11063 1.11401 1.11710 1.13042 1.14445 1.15492 1.16428 1.17498 1.17880 1.18937 1.20222 1.22221 1.23607 1.24146 1.24636 1.25832 1.26562 1.28096 1.29933 1.33409 1.34050 1.34712 1.35457 1.37070 1.37520 1.39909 1.42742 1.43221 1.73654 22.31335 22.43525 22.55718 22.60127 22.60797 22.61793 22.62471 22.63738 22.64116 22.64416 22.65415 22.65709 22.66198 22.67168 22.67778 22.71280 22.73115 22.74490 22.76328 22.82229 22.89623 41.58300</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.204911 0.088671 0.142833 0.100626 0.189493 0.186189 0.168712 -0.120137 0.129262 -0.844749 -0.857939 0.327199 0.341750 -0.862373 -0.878006 -0.863037 0.478200 -0.644219 -0.597160 -0.867560 -0.810442 -0.815351 0.219468 0.242193 0.256850 0.254889 0.232708 0.231770 0.235283 0.238927 0.249650 0.256474 0.232978 0.235349 0.239273 0.237559 0.247220 0.236519 0.237750 0.226909 0.244172 0.262046 0.264651 0.213347 0.228393 0.236987 0.226662 0.224924</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 C 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">-0.204911 0.088671 0.142833 0.100626 0.189493 0.186189 0.168712 -0.120137 0.129262 -0.126239 -0.138573 0.327199 0.341750 -0.138512 -0.153205 -0.138986 0.478200 -0.407701 -0.359410 -0.134433 -0.104051 -0.126777</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.14152068e-01 1.07799420e+00 -7.77002391e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.16046600e+02 -9.41112017e+00 2.08767060e+02 -1.25339950e+01 -3.91084897e+00 1.92881031e+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">-4.8754 -0.0006 0.0002 0.0005 0.1619 5.4343 20.1810 30.7037 32.8332</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">20.1368 30.6780 32.8026 41.9624 52.0779 64.7133 75.6842 105.6896 124.2626 143.5664 151.8596 160.2952 163.6411 173.3855 178.5320 185.0938 195.5682 201.9368 221.6258 234.9915 273.3854 296.9748 312.7394 332.9314 349.3482 355.1697 360.6623 365.4542 388.2453 407.6110 444.1709 446.3056 493.0488 500.9206 521.9607 528.2509 539.9183 561.2691 564.0464 567.9796 587.2439 606.7271 633.3507 707.8434 725.0308 764.1979 790.3643 837.6993 867.3580 874.1726 897.5775 936.6219 959.0600 982.9102 989.4212 1003.0812 1016.8674 1018.7801 1022.2027 1028.1297 1035.4346 1040.4392 1042.4439 1044.4872 1047.3352 1048.8788 1055.3930 1060.3653 1077.5691 1079.8204 1093.2088 1165.7469 1214.0770 1253.5357 1271.2479 1305.8799 1317.8123 1342.5005 1353.7658 1391.4497 1395.2668 1395.5738 1398.2149 1401.0590 1402.5146 1403.1784 1404.5897 1408.8869 1411.9577 1417.0799 1432.4823 1451.6065 1456.0488 1459.7390 1466.0262 1469.2510 1469.7302 1471.3656 1472.9434 1476.4689 1478.0263 1483.0616 1486.4767 1486.9548 1496.4011 1500.7406 1510.2038 1533.6394 1573.1260 1574.4829 1578.9540 1614.7336 2967.8518 2970.2222 2974.4205 2974.6738 2980.3079 2980.9868 2987.7217 2988.2164 3043.5411 3049.0316 3049.6469 3050.6420 3054.9618 3059.6435 3073.6266 3073.7621 3081.4926 3084.5489 3086.6858 3098.4362 3104.8303 3112.5119 3115.8173 3116.6163 3120.4617 3125.9192</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">1.0154 3.5719 3.0438 3.5174 1.1812 1.7950 2.0931 2.1208 2.3234 1.5810 3.3451 1.2902 1.3899 1.5949 1.4859 2.2053 1.1834 2.3321 2.1917 1.9173 2.7465 4.4058 3.9147 2.8875 3.2052 2.9966 3.1682 4.0454 2.4483 2.4176 4.5722 4.3216 4.4238 3.3356 4.4020 3.2843 4.1160 3.9622 3.4351 3.6024 3.3131 4.2643 3.5616 3.8578 3.7825 3.8203 3.9769 3.0901 1.5210 2.5050 1.3048 2.5139 3.2825 1.6185 1.5140 1.3601 1.6486 1.4639 1.6247 1.9188 1.5647 1.5746 1.5998 1.5906 1.6176 1.6402 1.7620 2.2995 2.6259 2.4377 1.9241 2.3907 2.3552 1.5528 4.8176 6.5931 9.1326 6.2484 7.0818 1.2740 1.2159 1.2456 1.4517 1.3217 1.3514 1.4370 1.8773 1.3282 1.9997 2.8089 2.1823 1.1254 1.1245 1.0955 1.0870 1.0889 1.0612 1.0885 1.0895 1.0963 1.1947 1.1031 1.1670 1.1942 1.1059 1.0505 1.0830 5.2000 6.7224 6.1733 5.8242 5.7400 1.0457 1.0448 1.0385 1.0422 1.0418 1.0415 1.0366 1.0367 1.0961 1.0975 1.0954 1.0921 1.0954 1.0881 1.0972 1.0970 1.0997 1.0997 1.0998 1.0977 1.0961 1.0909 1.0932 1.0918 1.0944 1.0924</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0002 0.0020 0.0019 0.0036 0.0019 0.0044 0.0071 0.0140 0.0211 0.0192 0.0455 0.0195 0.0219 0.0282 0.0279 0.0445 0.0267 0.0560 0.0634 0.0624 0.1209 0.2289 0.2256 0.1886 0.2305 0.2227 0.2428 0.3183 0.2174 0.2367 0.5315 0.5072 0.6336 0.4931 0.7066 0.5400 0.7069 0.7354 0.6439 0.6847 0.6732 0.9249 0.8417 1.1388 1.1715 1.3145 1.4637 1.2776 0.6742 1.1279 0.6193 1.2994 1.7789 0.9213 0.8732 0.8063 1.0044 0.8952 1.0002 1.1950 0.9884 1.0043 1.0243 1.0224 1.0454 1.0631 1.1563 1.5234 1.7965 1.6747 1.3548 1.9142 2.0453 1.4376 4.5871 6.6244 9.3444 6.6352 7.6468 1.4533 1.3946 1.4293 1.6721 1.5286 1.5662 1.6670 2.1821 1.5534 2.3488 3.3233 2.6384 1.3971 1.4046 1.3754 1.3764 1.3849 1.3506 1.3884 1.3926 1.4081 1.5377 1.4294 1.5192 1.5556 1.4590 1.3940 1.4552 7.2060 9.8018 9.0166 8.5551 8.8178 5.4269 5.4307 5.4131 5.4334 5.4522 5.4530 5.4520 5.4543 5.9822 6.0114 6.0025 5.9881 6.0235 6.0018 6.1071 6.1065 6.1527 6.1645 6.1739 6.2092 6.2256 6.2270 6.2533 6.2483 6.2785 6.2892</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.4956 0.5514 0.2685 0.2379 0.3585 1.6525 1.8964 0.8248 0.8230 0.7712 1.8276 1.9804 0.7758 3.3219 0.7433 2.7208 1.3218 1.1485 0.1390 3.2638 2.7102 3.3221 5.3087 1.4152 0.4969 3.5266 1.0025 1.2821 0.1389 0.4658 0.4471 0.3886 5.2069 0.7038 1.7034 3.2409 6.5652 0.6439 0.2628 0.6668 1.6949 3.6385 6.8096 17.1549 5.3760 1.7484 0.6526 9.6983 33.3942 53.9283 0.0712 1.1171 0.7665 8.9472 0.1748 9.8819 2.6257 1.1623 2.5783 12.9996 1.5626 2.4551 1.4236 0.0916 5.3675 24.2475 3.9840 3.4530 22.6573 10.6969 1.1350 37.3986 31.5032 0.2822 67.4702 9.7245 103.7947 0.0649 1.0918 0.4875 2.9856 13.3873 18.5982 0.0494 26.1898 17.0738 26.4698 13.1706 6.9755 3.6027 77.6787 6.1266 3.2702 11.6061 23.9757 1.4685 12.3487 12.9273 9.8604 19.2050 34.2414 6.4481 31.2680 12.0339 17.0118 2.0827 7.8481 119.4364 54.1881 4.3889 17.7222 79.0290 50.6929 27.5219 40.1675 31.6230 40.8135 13.6195 45.3645 3.1305 25.2279 7.1454 43.1087 7.6647 19.7626 14.1761 9.0631 21.9091 23.5220 16.4995 17.2416 28.4810 13.0515 30.9109 19.3097 20.4416 10.2392 12.6761</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 6 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 1 1</array>
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               <property>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.5149 -7.8956 -4.6193 -2.4419 -1.4903 4.8928</array>
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                        y3="0.209265"
                        z3="-2.917491"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.867069"
                        y3="-1.062283"
                        z3="0.782363"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.998129"
                        y3="1.211758"
                        z3="-3.007488"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.305376"
                        y3="1.990087"
                        z3="-1.560664"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.227616"
                        y3="0.365529"
                        z3="-2.021447"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.971232"
                        y3="0.494895"
                        z3="3.006975"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.731723"
                        y3="-1.114418"
                        z3="2.772819"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.950192"
                        y3="-0.929595"
                        z3="2.862979"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.122838"
                        y3="-0.054857"
                        z3="-1.815408"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.799337"
                        y3="-1.781514"
                        z3="-1.533093"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.158537"
                        y3="-0.977585"
                        z3="-2.996762"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.22409999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H26O/c1-11-9-12(2)19(13(3)10-11)21(22)20-17(7)15(5)14(4)16(6)18(20)8/h9-10H,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,14,15,10,11,18,19,17,12,13,7,5,6,3,4,9,2,8,1/E:(2,3)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1C3C3C3C3C3C3C3C3CCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s3;s4;s9;s9;s5;s6;s7;;s12s17;s13s17;s12;s13;s17;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
