<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259676</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.34564"
                        y3="-2.47226"
                        z3="-0.69049"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.32595"
                        y3="-0.55556"
                        z3="0.32153"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.30196"
                        y3="-0.88293"
                        z3="-0.5871"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.42336"
                        y3="2.36958"
                        z3="-0.28971"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.17226"
                        y3="0.89245"
                        z3="-0.24036"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29739"
                        y3="0.52013"
                        z3="-0.10858"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.37227"
                        y3="3.08698"
                        z3="0.7459"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.89233"
                        y3="2.87241"
                        z3="0.64036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.25987"
                        y3="1.45078"
                        z3="0.32302"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.9772"
                        y3="0.28461"
                        z3="0.94055"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.68258"
                        y3="-0.79301"
                        z3="-0.41471"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.18328"
                        y3="2.91762"
                        z3="-1.65759"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.60761"
                        y3="1.06988"
                        z3="0.42534"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.37884"
                        y3="-0.07244"
                        z3="0.53309"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.02012"
                        y3="-1.17647"
                        z3="-0.29947"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.99131"
                        y3="-0.23601"
                        z3="0.11184"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.28628"
                        y3="0.94472"
                        z3="0.16976"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.79753"
                        y3="-1.40636"
                        z3="0.5163"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.58773"
                        y3="0.6348"
                        z3="-0.19898"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.10637"
                        y3="-1.74671"
                        z3="0.14935"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.9856"
                        y3="-0.71962"
                        z3="-0.20314"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.82477"
                        y3="-3.3036"
                        z3="0.40292"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.01624"
                        y3="-1.05342"
                        z3="-0.85797"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.82946"
                        y3="-2.22922"
                        z3="-0.62871"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.56632"
                        y3="0.44997"
                        z3="-1.19666"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.00935"
                        y3="2.73402"
                        z3="1.73902"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.13258"
                        y3="4.1696"
                        z3="0.69191"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.37582"
                        y3="3.1918"
                        z3="1.58604"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.31391"
                        y3="3.5340"
                        z3="-0.14626"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.0078"
                        y3="1.00063"
                        z3="1.78971"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.44448"
                        y3="-0.60344"
                        z3="1.33535"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.95017"
                        y3="-1.52989"
                        z3="-0.7463"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.37523"
                        y3="4.0017"
                        z3="-1.65515"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.90841"
                        y3="2.46213"
                        z3="-2.35234"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.82977"
                        y3="2.74467"
                        z3="-2.05045"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.36922"
                        y3="1.77783"
                        z3="0.7491"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.94841"
                        y3="1.98526"
                        z3="0.17183"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.1047"
                        y3="-2.20075"
                        z3="0.79121"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.30199"
                        y3="1.40348"
                        z3="-0.4825"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.41173"
                        y3="-2.78618"
                        z3="0.14449"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.11146"
                        y3="-4.22506"
                        z3="-0.11418"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.00826"
                        y3="-3.48043"
                        z3="1.1078"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.68187"
                        y3="-2.83252"
                        z3="0.89718"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.14384"
                        y3="-0.23168"
                        z3="-1.56771"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.46748"
                        y3="-1.88748"
                        z3="-1.31113"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.97691"
                        y3="-1.3773"
                        z3="-0.44453"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.80347"
                        y3="-2.67905"
                        z3="0.36779"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.28292"
                        y3="-2.82947"
                        z3="-1.36151"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.86312"
                        y3="-2.05617"
                        z3="-0.95486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C20H25NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2188999999998</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/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,22,17,18,19,20,8,7,10,13,11,14,9,21,6,5,16,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:49OOONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s6;s4;s9;s10;s1s11;s2s13s15;s14;s14;s17;s18;s3s19s20;s1;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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-29724.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=000259676.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259676</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">15 22 16 23 21 24 5 7 12 6 10 25 9 11 8 26 27 9 28 29 13 14 30 31 15 32 33 34 35 16 36 17 18 16 19 37 20 38 21 39 21 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3921 1.4547 1.3883 1.4545 1.3809 1.4465 1.4991 1.49 1.493 1.5218 1.553 1.125 1.4067 1.4023 1.5388 1.1147 1.1102 1.5023 1.1091 1.1109 1.4043 1.5027 1.1112 1.1083 1.3962 1.0906 1.1009 1.1027 1.1002 1.3967 1.0891 1.4107 1.3982 1.4131 1.3877 1.094 1.4013 1.0893 1.4117 1.0869 1.3972 1.0834 1.0948 1.0931 1.0958 1.0933 1.0964 1.0949 1.0936 1.0936 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">15 16 21 5 5 7 4 4 4 6 6 10 5 5 9 4 4 4 8 8 26 7 7 7 9 9 28 6 6 8 5 5 5 14 14 30 6 6 15 4 4 4 33 33 34 9 9 16 10 10 17 1 1 11 2 2 13 14 14 19 14 14 20 17 17 21 18 18 21 3 3 19 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">22 23 24 7 12 12 6 10 25 10 25 25 9 11 11 8 26 27 26 27 27 9 28 29 28 29 29 8 13 13 14 30 31 30 31 31 15 32 32 33 34 35 34 35 35 16 36 36 17 18 18 11 16 16 13 15 15 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">113.4425 114.3647 117.7544 111.2279 111.4022 111.9735 113.9338 108.8966 107.5115 109.8119 108.4008 108.1119 121.7002 118.39 119.9057 114.373 107.0329 108.689 109.7901 110.2391 106.3686 112.8383 109.39 109.9009 110.2416 108.7317 105.4749 121.567 119.9722 118.431 111.7315 110.0692 109.5938 109.5508 110.7656 104.9127 120.1531 120.9725 118.8743 109.3528 108.6546 114.6771 107.0665 108.4284 108.3955 120.0596 121.0991 118.8413 119.9014 120.6143 119.4835 117.1597 122.7207 119.9762 116.4485 123.4694 119.9193 120.7085 119.12 120.1685 120.9684 120.1482 118.8834 118.6449 121.8469 119.5082 118.3781 119.8326 121.7892 112.5172 125.6669 121.8159 102.2522 109.3367 110.5455 111.3476 111.7171 111.2811 108.9386 110.979 102.2074 111.2152 111.412 111.7279 110.3609 110.3565 101.8427 111.896 110.9762 110.9811</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">22 22 15 15 15 23 23 16 16 16 24 24 21 21 21 7 7 7 12 12 12 5 5 5 12 12 12 5 5 5 7 7 7 4 4 10 10 25 25 4 4 4 6 6 6 25 25 25 5 5 11 11 5 5 9 9 4 4 4 26 26 26 27 27 27 7 7 28 28 29 29 6 6 8 8 5 5 30 30 31 31 6 6 32 32 9 9 36 36 10 10 18 18 10 10 17 17 1 1 11 11 14 14 37 37 14 14 38 38 17 17 39 39 18 18 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">15 15 22 22 22 16 16 23 23 23 21 21 24 24 24 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">11 16 41 42 43 13 15 44 45 46 19 20 47 48 49 6 10 25 6 10 25 8 26 27 8 26 27 33 34 35 33 34 35 9 11 9 11 9 11 14 30 31 14 30 31 14 30 31 8 13 8 13 15 32 15 32 9 28 29 9 28 29 9 28 29 6 13 6 13 6 13 16 36 16 36 17 18 17 18 17 18 1 16 1 16 2 15 2 15 19 37 19 37 20 38 20 38 2 13 2 13 21 39 21 39 21 40 21 40 3 20 3 20 3 19 3 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-115.6163 68.743 -174.8074 67.0944 -55.7452 -123.3754 61.2767 70.1378 -52.6354 -171.8845 -179.8963 0.1705 62.0087 -62.1835 179.9107 -44.7615 78.1862 -164.906 80.9277 -156.1246 -39.2168 57.9934 -63.8467 -178.3524 -67.3777 170.7822 56.2766 -179.9009 63.5555 -57.8885 -54.6258 -171.1695 67.3866 17.817 -162.9171 -104.6299 74.636 137.4602 -43.2739 86.6765 -35.2717 -150.1613 -147.9372 90.1145 -24.775 -29.8481 -151.7963 93.3142 -1.7084 -179.6908 179.0367 1.0542 -179.6475 0.4306 -0.3681 179.7101 -41.1644 -164.2718 80.3724 79.1527 -43.9546 -159.3104 -163.9826 72.91 -42.4458 12.7762 -169.2112 135.4088 -46.5786 -109.4199 68.5927 -0.643 179.4605 -178.6883 1.4152 -65.8689 114.4519 56.377 -123.3021 171.6364 -8.0428 -176.4895 -0.7233 3.4339 179.2002 -175.9709 -0.4479 3.928 179.451 -179.4825 1.1449 0.2003 -179.1723 179.4124 -0.55 -0.2681 179.7695 -8.1498 176.6562 176.3281 1.1341 0.0036 -179.9829 179.3696 -0.6168 0.1281 -179.8889 -179.909 0.0739 179.9166 -0.1472 -0.0966 179.8395 -179.9905 0.0821 0.0269 -179.9005</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 18915 NPrTT= 95845 LenC2= 15653 LenP2D= 48421.</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= 290 RedAO= T EigKep= 3.04D-04 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 268</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="141">0.00312 0.00370 0.00464 0.00696 0.00737 0.00829 0.00958 0.01048 0.01083 0.01268 0.01524 0.01555 0.01766 0.01940 0.01942 0.01988 0.02007 0.02019 0.02032 0.02063 0.02084 0.02090 0.02094 0.02096 0.02101 0.02109 0.02123 0.02154 0.02373 0.03200 0.03543 0.04107 0.04520 0.05127 0.05314 0.05484 0.05688 0.05926 0.06439 0.06713 0.07367 0.08420 0.09235 0.09370 0.09568 0.09916 0.10043 0.10080 0.10576 0.10589 0.10663 0.11064 0.13035 0.13774 0.15771 0.15847 0.15902 0.15948 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16114 0.16164 0.16180 0.17028 0.18641 0.19596 0.21958 0.22689 0.22933 0.23144 0.23512 0.23800 0.24111 0.24239 0.24603 0.24961 0.24993 0.25277 0.26262 0.27720 0.28040 0.28774 0.29643 0.30326 0.31202 0.31565 0.32048 0.32161 0.32431 0.32477 0.32581 0.32689 0.32707 0.32940 0.33139 0.33386 0.33462 0.33613 0.33793 0.33974 0.34078 0.34141 0.34259 0.34276 0.34346 0.34397 0.34447 0.34510 0.34730 0.34776 0.34888 0.34916 0.35153 0.35680 0.37667 0.38534 0.39505 0.40747 0.41192 0.41559 0.41722 0.44194 0.44728 0.45015 0.45256 0.45335 0.45584 0.46294 0.46786 0.48481 0.49432 0.50181</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.88940664D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00101226 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">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 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</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">0.000105 0.000018 0.003406 0.001012</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">-3.592105e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">15 22 16 23 21 24 5 7 12 6 10 25 9 11 8 26 27 9 28 29 13 14 30 31 15 32 33 34 35 16 36 17 18 16 19 37 20 38 21 39 21 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.418 1.4813 1.4169 1.4815 1.4078 1.4629 1.4895 1.4831 1.4787 1.5422 1.5695 1.1078 1.4234 1.417 1.5502 1.1066 1.1057 1.525 1.1072 1.1095 1.4174 1.5217 1.1077 1.1055 1.4067 1.0967 1.1055 1.1046 1.1164 1.4072 1.0963 1.4237 1.4154 1.4255 1.4064 1.0947 1.4157 1.0977 1.4177 1.0947 1.4155 1.0944 1.1009 1.1069 1.1051 1.1068 1.105 1.1008 1.108 1.108 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">15 16 21 5 5 7 4 4 4 6 6 10 5 5 9 4 4 4 8 8 26 7 7 7 9 9 28 6 6 8 5 5 5 14 14 30 6 6 15 4 4 4 33 33 34 9 9 16 10 10 17 1 1 11 2 2 13 14 14 19 14 14 20 17 17 21 18 18 21 3 3 19 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">22 23 24 7 12 12 6 10 25 10 25 25 9 11 11 8 26 27 26 27 27 9 28 29 28 29 29 8 13 13 14 30 31 30 31 31 15 32 32 33 34 35 34 35 35 16 36 36 17 18 18 11 16 16 13 15 15 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">114.2058 114.4477 117.2657 112.0087 113.641 113.8661 113.1534 111.0111 106.8617 111.029 107.9641 106.4582 121.7193 119.2516 119.0171 112.9614 108.2301 108.6 109.3178 110.4214 107.1199 111.3319 110.0881 109.4427 110.2717 109.2823 106.2899 120.9445 119.0857 119.9299 114.2418 108.0291 108.1175 110.7483 109.1878 106.1764 121.7306 120.671 117.5984 109.1507 109.1916 114.6027 107.865 107.9916 107.8334 121.6824 120.4861 117.8282 121.6388 120.5555 117.8056 118.6859 122.016 119.2486 118.584 122.1607 119.2094 121.1854 118.4016 120.3952 121.8793 119.2997 118.8206 120.0442 121.4316 118.5236 119.1734 119.5617 121.2646 115.4219 124.6662 119.9117 105.5013 110.1033 110.9697 109.8827 110.557 109.7544 110.0499 110.9915 105.4446 109.7894 109.8817 110.6073 111.4132 111.45 105.2154 109.4058 109.6466 109.6238</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">22 22 15 15 15 23 23 16 16 16 24 24 21 21 21 7 7 7 12 12 12 5 5 5 12 12 12 5 5 5 7 7 7 4 4 10 10 25 25 4 4 4 6 6 6 25 25 25 5 5 11 11 5 5 9 9 4 4 4 26 26 26 27 27 27 7 7 28 28 29 29 6 6 8 8 5 5 30 30 31 31 6 6 32 32 9 9 36 36 10 10 18 18 10 10 17 17 1 1 11 11 14 14 37 37 14 14 38 38 17 17 39 39 18 18 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">15 15 22 22 22 16 16 23 23 23 21 21 24 24 24 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">11 16 41 42 43 13 15 44 45 46 19 20 47 48 49 6 10 25 6 10 25 8 26 27 8 26 27 33 34 35 33 34 35 9 11 9 11 9 11 14 30 31 14 30 31 14 30 31 8 13 8 13 15 32 15 32 9 28 29 9 28 29 9 28 29 6 13 6 13 6 13 16 36 16 36 17 18 17 18 17 18 1 16 1 16 2 15 2 15 19 37 19 37 20 38 20 38 2 13 2 13 21 39 21 39 21 40 21 40 3 20 3 20 3 19 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-116.3318 66.2473 -177.7727 63.7151 -58.0017 -117.4922 64.995 64.3105 -57.4289 -177.238 -179.4303 0.3874 60.7101 -61.8058 179.456 -44.8583 80.7557 -163.5517 85.9341 -148.4519 -32.7593 62.3267 -58.8584 -174.8253 -68.3506 170.4643 54.4974 177.808 60.115 -60.9513 -52.3257 -170.0186 68.915 15.994 -165.2794 -109.6104 69.1161 134.0473 -47.2262 73.1852 -50.5357 -165.0398 -160.0228 76.2564 -38.2477 -42.757 -166.4779 79.018 -2.8309 179.4705 178.4397 0.7411 -178.8148 1.1146 -0.0536 179.8759 -46.7699 -169.3766 74.1475 73.7968 -48.8099 -165.2858 -168.5986 68.7948 -47.6812 17.433 -164.8878 139.9339 -42.3868 -103.5784 74.1009 -0.0741 179.2593 -177.7965 1.5369 -63.5739 116.544 58.6722 -121.2099 175.2411 -4.641 -178.787 -1.2934 1.2815 178.7751 -178.86 -1.2722 1.7897 179.3774 179.987 1.5143 -0.1278 -178.6006 179.9043 0.1338 0.0178 -179.7527 -3.1633 179.339 179.4299 1.9322 0.2381 179.9446 178.6806 -1.6129 -0.0186 -179.8494 179.7529 -0.0778 179.5914 -0.2356 -0.1235 -179.9506 -179.6835 0.1266 0.1443</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.345637"
                                 y3="-2.472263"
                                 z3="-0.690492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.325949"
                                 y3="-0.555559"
                                 z3="0.321534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.301957"
                                 y3="-0.882932"
                                 z3="-0.587097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.423361"
                                 y3="2.36958"
                                 z3="-0.289713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.17226"
                                 y3="0.892454"
                                 z3="-0.240361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.297394"
                                 y3="0.520127"
                                 z3="-0.108575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.372271"
                                 y3="3.086976"
                                 z3="0.745899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.89233"
                                 y3="2.872407"
                                 z3="0.640357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.25987"
                                 y3="1.450781"
                                 z3="0.323015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.977203"
                                 y3="0.284611"
                                 z3="0.94055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.682577"
                                 y3="-0.79301"
                                 z3="-0.414712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.183276"
                                 y3="2.917623"
                                 z3="-1.657588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.607607"
                                 y3="1.069883"
                                 z3="0.425342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.378835"
                                 y3="-0.072441"
                                 z3="0.533088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.020124"
                                 y3="-1.176474"
                                 z3="-0.299469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.991305"
                                 y3="-0.236012"
                                 z3="0.111837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.286277"
                                 y3="0.94472"
                                 z3="0.169763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.797526"
                                 y3="-1.406363"
                                 z3="0.516297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.587729"
                                 y3="0.634799"
                                 z3="-0.19898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.106372"
                                 y3="-1.746708"
                                 z3="0.149353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.9856"
                                 y3="-0.719621"
                                 z3="-0.203135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.824765"
                                 y3="-3.303601"
                                 z3="0.402921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.016236"
                                 y3="-1.053424"
                                 z3="-0.857967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.829456"
                                 y3="-2.229224"
                                 z3="-0.628709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.566321"
                                 y3="0.44997"
                                 z3="-1.196655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.00935"
                                 y3="2.734021"
                                 z3="1.739018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.132575"
                                 y3="4.1696"
                                 z3="0.691907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.37582"
                                 y3="3.191796"
                                 z3="1.58604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
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                                 x3="-0.444484"
                                 y3="-0.603438"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
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                           <atom elementType="H"
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                                 id="a46"
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                                 y3="-1.3773"
                                 z3="-0.444525">
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                           </atom>
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                                 id="a47"
                                 x3="-6.803468"
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                                 id="a48"
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                                 z3="-1.361506">
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                                 id="a49"
                                 x3="-7.863115"
                                 y3="-2.056172"
                                 z3="-0.954861">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H25NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2188999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,22,17,18,19,20,8,7,10,13,11,14,9,21,6,5,16,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:49OOONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s6;s4;s9;s10;s1s11;s2s13s15;s14;s14;s17;s18;s3s19s20;s1;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4298365 0.1084148 0.0908077</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             rows="290">1.13228 0.85944 0.93803 0.91076 1.32381 1.00837 1.11683 0.43927 0.20371 0.36190 1.13228 0.85944 0.93871 0.90636 1.02162 1.31701 1.11126 0.22186 0.43542 0.34344 1.13229 0.85938 0.94341 0.89174 1.06520 1.08992 1.29515 0.26080 0.25952 0.46514 1.15948 0.83078 0.83570 0.76639 1.19216 0.89274 0.90199 0.41254 0.06080 0.03789 1.17437 0.81388 0.72466 0.67639 0.88173 0.79603 0.91246 0.06762 0.02090 0.15229 1.17432 0.81375 0.74926 0.42046 0.90893 0.91105 0.79240 -0.18907 -0.09979 0.16871 1.17432 0.81416 0.72704 0.64922 0.85145 0.90801 0.86948 0.10130 0.22833 0.15874 1.17420 0.81417 0.72062 0.64985 0.88928 0.88649 0.92109 0.11787 0.15395 0.23469 1.17432 0.81381 0.75004 0.41046 0.92029 0.89930 0.79080 -0.21218 -0.06636 0.17930 1.17424 0.81399 0.72001 0.72340 0.88100 0.92586 0.87670 0.10973 0.26001 0.15142 1.17430 0.81391 0.74596 0.56777 0.91777 0.93020 0.80047 0.20646 0.16960 0.25225 1.17427 0.81429 0.73380 0.69233 0.94389 0.92445 0.81532 0.21875 0.21935 0.11854 1.17431 0.81391 0.74626 0.57304 0.93568 0.90877 0.80209 0.13187 0.19271 0.25197 1.17434 0.81395 0.75422 0.37300 0.89679 0.91803 0.79358 -0.12605 -0.27792 0.16828 1.17435 0.81386 0.76268 0.33247 0.94307 0.78066 0.84631 -0.02099 -0.00414 0.18454 1.17435 0.81386 0.76480 0.33078 0.77756 0.93703 0.85406 -0.01153 -0.00591 0.18160 1.17436 0.81398 0.75327 0.53843 0.91047 0.95236 0.76565 0.00819 0.20786 0.21476 1.17436 0.81397 0.74926 0.55906 0.91212 0.93183 0.78326 0.16722 0.13781 0.24819 1.17432 0.81405 0.74882 0.54452 0.93247 0.91131 0.79825 0.11190 0.10094 0.24481 1.17427 0.81411 0.74499 0.50804 0.91108 0.92924 0.82138 0.05317 0.14875 0.26415 1.17444 0.81400 0.77778 0.30093 0.77304 0.96271 0.81390 -0.01064 -0.10633 0.18016 1.17434 0.81426 0.74881 0.68776 0.94884 0.87065 0.82911 0.18931 0.14692 0.12893 1.17433 0.81427 0.74850 0.69021 0.90216 0.94879 0.79940 0.16100 0.19014 0.11323 1.17432 0.81428 0.75131 0.67781 0.93254 0.74897 0.97176 0.20364 0.07875 0.18829 0.50849 0.25935 0.51458 0.26297 0.51446 0.26258 0.51069 0.26361 0.51213 0.25635 0.51106 0.26431 0.51509 0.25244 0.51469 0.21285 0.51529 0.26180 0.51378 0.25343 0.51720 0.26735 0.51508 0.22118 0.51188 0.21107 0.52063 0.24788 0.51554 0.23149 0.52060 0.23759 0.51708 0.25456 0.51847 0.25832 0.51462 0.23348 0.51847 0.25848 0.51276 0.22818 0.51720 0.25633 0.51738 0.26209 0.51743 0.26252 0.51476 0.24339</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3123 -1.2588 -0.1522</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8248</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.8833 -123.4336 -145.1918</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4242 -0.8723 -2.0140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3804 11.0693 -10.6889 9.4242 -0.8723 -2.0140</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.5212 -18.7901 19.5000 -8.8768 -112.0817 -35.4132 3.2050 6.4781 15.3712 -8.4292</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10768.4640 -2741.5933 -562.8464 245.8442 -202.6672 -89.1307 -56.9128 -65.4390 -28.9492 -2030.0200 -2102.2370 -581.1533 33.4320 38.0799 -23.5948</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="3.642234"
                                 y3="-2.529681"
                                 z3="-0.53549">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.524395"
                                 y3="-0.464548"
                                 z3="0.35345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.56614"
                                 y3="-0.585591"
                                 z3="-0.466532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.435387"
                                 y3="2.177279"
                                 z3="-0.337602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.122717"
                                 y3="0.721587"
                                 z3="-0.29661">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.382729"
                                 y3="0.429069"
                                 z3="-0.13353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.291725"
                                 y3="2.931703"
                                 z3="0.712069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.83182"
                                 y3="2.860986"
                                 z3="0.550518">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.297751"
                                 y3="1.431596"
                                 z3="0.295103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.960865"
                                 y3="-0.002915"
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                                 x3="1.866004"
                                 y3="-0.87786"
                                 z3="-0.390945">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.322315"
                                 y3="2.770293"
                                 z3="-1.687505">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.668135"
                                 y3="1.098473"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.433937"
                                 y3="-0.174744"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a15"
                                 x3="3.224391"
                                 y3="-1.208406"
                                 z3="-0.234965">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.145592"
                                 y3="-0.197333"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.294305"
                                 y3="0.945108"
                                 z3="0.294143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.992884"
                                 y3="-1.466932"
                                 z3="0.329181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.654442"
                                 y3="0.775245"
                                 z3="-0.020757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.359749"
                                 y3="-1.65927"
                                 z3="0.014806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.19346"
                                 y3="-0.528616"
                                 z3="-0.159304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.172886"
                                 y3="-3.278164"
                                 z3="0.627409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.246611"
                                 y3="-0.85311"
                                 z3="-0.880404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.167188"
                                 y3="-1.911979"
                                 z3="-0.605993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.450722"
                                 y3="0.295069"
                                 z3="-1.265008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.007502"
                                 y3="2.515514"
                                 z3="1.697191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.050458"
                                 y3="3.982959"
                                 z3="0.691856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.327912"
                                 y3="3.270966"
                                 z3="1.451441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.144214"
                                 y3="3.505154"
                                 z3="-0.297104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.839868"
                                 y3="0.563364"
                                 z3="1.759359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.510522"
                                 y3="-0.996914"
                                 z3="0.992131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.184571"
                                 y3="-1.6715"
                                 z3="-0.720403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.607069"
                                 y3="3.837425"
                                 z3="-1.639844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.028068"
                                 y3="2.2613"
                                 z3="-2.36801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.696215"
                                 y3="2.705049"
                                 z3="-2.140012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.394677"
                                 y3="1.855763"
                                 z3="0.753874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.867153"
                                 y3="1.9493"
                                 z3="0.381301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.352578"
                                 y3="-2.347783"
                                 z3="0.466978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.319775"
                                 y3="1.63338"
                                 z3="-0.159417">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.752698"
                                 y3="-2.675694"
                                 z3="-0.086275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.487958"
                                 y3="-4.255105"
                                 z3="0.229611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.377681"
                                 y3="-3.418676"
                                 z3="1.384445">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.030628"
                                 y3="-2.748756"
                                 z3="1.080522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.246974"
                                 y3="-0.012586"
                                 z3="-1.600524">
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                              </property>
                           </atom>
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                                 id="a45"
                                 x3="5.785874"
                                 y3="-1.743575"
                                 z3="-1.344976">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.276829"
                                 y3="-1.072332"
                                 z3="-0.560355">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.083047"
                                 y3="-2.494916"
                                 z3="0.332465">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.703984"
                                 y3="-2.481507"
                                 z3="-1.435943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.227678"
                                 y3="-1.72609"
                                 z3="-0.832147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H25NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2188999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,22,17,18,19,20,8,7,10,13,11,14,9,21,6,5,16,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:49OOONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s6;s4;s9;s10;s1s11;s2s13s15;s14;s14;s17;s18;s3s19s20;s1;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.932152 0.000000 10.392072 12.118913 0.000000 6.230701 6.555593 6.725787 0.000000 4.980228 5.806838 6.576876 1.489457 0.000000 3.744481 4.264868 8.020283 2.530500 1.542248 0.000000 6.527560 6.248517 7.796843 1.483124 2.464510 2.858060 0.000000 5.789327 4.973241 9.134496 2.529118 3.019083 2.565896 1.550159 0.000000 4.264885 3.742993 9.122373 2.902826 2.590927 1.423395 2.539355 1.524954 0.000000 5.421904 6.518035 5.779366 2.521504 1.569454 2.564926 3.192424 4.008864 3.598159 0.000000 2.429897 3.756164 8.437547 3.825326 2.553848 1.416997 4.267056 3.855708 2.447581 3.195488 0.000000 6.718222 6.986680 7.192919 1.478746 2.484275 3.286844 2.482147 3.107614 3.547899 3.789619 4.447339 0.000000 3.756295 2.428107 10.411180 4.313073 3.879518 2.448794 3.851829 2.547825 1.417404 4.773225 2.799807 4.819943 0.000000 6.594366 7.964527 4.257866 3.191506 2.596102 3.911677 4.139528 5.236231 5.000138 1.521659 4.442167 4.219766 6.233600 0.000000 1.417983 2.487885 9.813054 4.986720 3.864169 2.466442 5.161193 4.372207 2.847674 4.480191 1.406700 5.524404 2.443364 5.795556 0.000000 2.487124 1.416867 10.737434 5.184410 4.390581 2.848809 4.994094 3.854147 2.466679 5.151168 2.443400 5.675010 1.407228 6.586780 1.425457 0.000000 7.802437 8.930851 3.691419 3.176596 3.233871 4.724811 4.120780 5.478455 5.613177 2.571970 5.515555 4.011353 6.965592 1.423666 6.885563 7.528185 0.000000 6.775094 8.576095 3.765379 4.501740 3.663208 4.791128 5.503022 6.485185 6.032698 2.551179 4.947159 5.399355 7.138773 1.415375 6.248168 7.252327 2.431052 0.000000 8.945520 10.260888 2.388552 4.457187 4.540430 6.048139 5.445356 6.837269 6.990246 3.866085 6.736914 5.052286 8.341416 2.465439 8.127531 8.855592 1.406409 2.812576 0.000000 8.067972 9.961844 2.500528 5.499447 4.870103 6.112218 6.572626 7.684740 7.345360 3.864753 6.287705 6.230551 8.498837 2.474647 7.601634 8.631399 2.827717 1.415678 2.452544 0.000000 9.067264 10.730304 1.407795 5.476579 5.224394 6.645606 6.543726 7.832483 7.756749 4.374995 7.071892 6.078343 9.029438 2.853399 8.445593 9.350598 2.446276 2.441636 1.417670 1.415545 0.000000 1.481267 3.133378 11.125347 7.206198 5.941719 4.701870 7.323458 6.570819 5.080197 6.092444 3.481409 7.883494 4.409763 7.301008 2.434590 3.115260 8.585222 7.397146 9.735089 8.706432 9.793230 0.000000 3.116510 1.481544 12.822225 7.357105 6.587020 5.085190 7.233357 5.944109 4.711178 7.452860 4.407936 7.545280 3.491784 8.811802 3.110730 2.437212 9.779684 9.338530 11.055473 10.674557 11.467367 3.529125 0.000000 10.827287 12.809834 1.462879 7.881067 7.527016 8.877207 8.990769 10.251871 10.078519 6.646979 9.094735 8.363351 11.294012 5.156461 10.421976 11.468021 4.896163 4.300864 3.725261 2.886342 2.451291 11.488473 13.458325 0.000000 5.026301 6.236862 6.229885 2.098341 1.107836 2.158643 3.378151 3.884593 3.358533 2.162333 2.739885 2.514304 4.528465 2.679501 4.102180 4.839145 3.307486 3.479752 4.410214 4.553884 4.939089 6.142230 6.805917 7.100442 0.000000 6.606825 6.412684 7.583622 2.109724 2.685213 3.097747 1.106554 2.182280 2.895853 2.838730 4.396513 3.410258 4.122683 3.833159 5.286698 5.179461 3.916203 5.170459 5.264371 6.271533 6.305815 7.215369 7.544409 8.739767 3.730277 0.000000 7.586623 7.139596 8.041618 2.113867 3.408641 3.919875 1.105729 2.195853 3.490122 4.090380 5.335995 2.684367 4.713087 4.797365 6.207568 5.946246 4.461979 6.204088 5.656316 7.131839 6.894146 8.400279 8.093988 9.331803 4.194051 1.779734 0.000000 6.270793 5.037574 9.882096 3.468810 3.944692 3.388493 2.192676 1.107183 2.172857 4.683945 4.562948 4.138521 2.746849 5.958402 4.869539 4.121230 6.193406 7.212352 7.559713 8.431842 8.579182 6.853762 6.148309 11.011489 4.894473 2.452632 2.596257 0.000000 6.222550 5.254273 9.624613 2.901591 3.589877 3.173155 2.186091 1.109507 2.161927 4.815075 4.392837 2.925235 2.941639 5.924228 4.836145 4.234230 6.039942 7.176604 7.331472 8.310842 8.374470 7.140283 6.013682 10.776964 4.239714 3.085796 2.454165 1.773696 0.000000 5.909527 6.598259 6.250191 2.676859 2.183197 2.922499 2.826013 3.725356 3.569667 1.107714 3.744687 4.125442 4.728348 2.176407 4.861553 5.288778 2.883894 3.286790 4.214817 4.513661 4.881337 6.416101 7.693694 7.194247 3.061081 2.129035 3.668291 4.178606 4.667752 0.000000 4.682776 6.091925 6.242387 3.442287 2.182772 2.623917 4.019462 4.534863 3.777553 1.105533 2.752263 4.626848 4.707449 2.154865 3.937013 4.795900 3.465268 2.611999 4.619368 4.026217 4.845102 5.222206 7.013267 6.906703 2.601437 3.619753 5.010086 5.146113 5.383156 1.769626 0.000000 2.609746 4.630762 7.830529 4.193317 2.759615 2.189995 4.902921 4.751590 3.449584 3.121649 1.096704 4.789104 3.896182 4.094101 2.147317 3.424490 5.285478 4.312147 6.369469 5.592867 6.503868 3.650752 5.130264 8.356004 2.614990 4.976077 5.957574 5.518343 5.281841 3.904125 2.502235 0.000000 7.734095 7.750809 7.513339 2.116931 3.427437 4.224354 2.675754 3.420423 4.239105 4.571640 5.468981 1.105499 5.485633 4.889312 6.489544 6.490714 4.396254 6.140471 5.327252 6.858144 6.503022 8.866793 8.339712 8.784058 3.565562 3.641559 2.401629 4.300120 3.079434 4.725278 5.505221 5.865459 0.000000 6.937100 7.600747 6.510811 2.116811 2.735155 3.763232 3.417336 4.129938 4.340697 3.906797 4.705185 1.104649 5.592326 3.998824 5.888306 6.263750 3.735673 5.003504 4.568210 5.669989 5.478367 8.167503 8.051924 7.629532 2.327231 4.202725 3.644532 5.183651 3.987380 4.466943 4.708966 4.803884 1.786516 0.000000 6.217388 6.290868 8.146818 2.192658 2.828940 3.110845 2.889525 2.924528 3.180627 4.337208 4.155102 1.116433 4.248996 4.992664 5.033489 5.063723 4.994672 6.091945 6.070001 7.018069 7.004860 7.452831 6.712228 9.246798 2.808754 3.903124 3.195318 3.985127 2.476526 4.706534 4.997106 4.626874 1.797497 1.795006 0.000000 4.632575 2.611598 11.295535 4.962279 4.774591 3.448880 4.241888 2.760447 2.188033 5.669238 3.895830 5.389500 1.096272 7.129586 3.425858 2.149986 7.756358 8.111518 9.146263 9.462645 9.922274 5.140271 3.665858 12.236088 5.476271 4.535683 4.928290 2.600176 2.981549 5.484684 5.679394 4.991980 5.888492 6.270310 4.772263 0.000000 7.954489 8.731867 4.563661 2.546032 3.082007 4.542867 3.324610 4.789587 5.191500 2.762827 5.567043 3.380856 6.590674 2.169775 6.888962 7.337086 1.094741 3.418942 2.175881 3.922237 3.441515 8.772063 9.618009 5.862980 3.359457 3.211823 3.487977 5.466324 5.291003 2.815981 3.821911 5.544404 3.571838 3.322392 4.430098 7.271983 0.000000 6.080773 8.099763 4.661638 4.979875 3.869933 4.692977 5.909770 6.681873 5.994898 2.748895 4.548971 5.912568 6.937331 2.174574 5.735284 6.851352 3.429264 1.097670 3.910213 2.169618 3.431065 6.593408 8.831508 4.951935 3.688021 5.543921 6.740075 7.378786 7.420366 3.526091 2.343886 3.791920 6.763306 5.570918 6.451561 7.954719 4.328631 0.000000 9.888888 11.057140 2.563509 4.917806 5.278219 6.809889 5.825294 7.290838 7.633741 4.756799 7.615468 5.348105 9.023539 3.463987 9.004678 9.646284 2.186770 3.907055 1.094664 3.434174 2.165683 10.716947 11.852583 4.022678 5.169244 5.710082 5.831885 7.985215 7.696338 4.989609 5.601198 7.317339 5.409166 4.867331 6.423657 9.759822 2.531311 5.004626 0.000000 8.408211 10.521462 2.793153 6.500284 5.746520 6.876427 7.584620 8.626483 8.168483 4.725900 6.865294 7.200765 9.242753 3.456279 8.112274 9.240436 3.921968 2.175007 3.452959 1.094415 2.193068 8.974317 11.177534 2.585175 5.359277 7.265597 8.188664 9.373493 9.263624 5.404452 4.687997 6.054890 7.875312 6.591896 7.928486 10.242775 5.016421 2.484792 4.346843 0.000000 2.068264 3.931648 11.668035 8.120137 6.804609 5.631679 8.336148 7.602421 6.094249 6.936393 4.320361 8.727558 5.419952 8.038778 3.330887 4.072682 9.360021 7.984161 10.437940 9.223146 10.381129 1.100876 3.987300 11.917672 6.879574 8.250428 9.416825 7.924671 8.123558 7.344625 6.015152 4.299989 9.743881 8.923997 8.272616 6.134025 9.623685 7.105431 11.446276 9.379982 0.000000 2.132241 3.794496 10.503907 6.987106 5.676312 4.592300 7.092428 6.520681 5.087048 5.551092 3.448612 7.837741 4.624586 6.717590 2.744318 3.528529 8.046537 6.745887 9.169436 8.052282 9.176059 1.106887 4.465695 10.836339 5.955516 6.831583 8.186331 6.771840 7.231077 5.812480 4.597495 3.506100 8.813374 8.108864 7.557252 5.408475 8.295747 5.901222 10.176075 8.295668 1.807200 0.000000 2.141758 2.447456 11.897802 7.493611 6.363704 4.987951 7.406793 6.479389 5.055773 6.596068 3.959837 8.171650 4.131801 7.919125 2.713978 2.851100 9.141527 8.159922 10.364939 9.513249 10.535566 1.105127 2.986188 12.342254 6.694145 7.302370 8.443014 6.609032 7.024288 6.774487 5.812151 4.381320 9.086352 8.584918 7.674826 4.659691 9.216050 7.419497 11.308023 9.852929 1.813182 1.809253 0.000000 3.775544 2.131761 12.875953 7.144538 6.543100 5.099805 7.034338 5.690165 4.612529 7.601844 4.626518 7.134951 3.469299 8.926937 3.525726 2.751681 9.774606 9.550595 11.043423 10.854649 11.542396 4.464249 1.106821 13.584422 6.713147 7.496480 7.802373 5.954430 5.559319 7.864086 7.304417 5.399493 7.861426 7.660667 6.203830 3.530569 9.531208 9.147677 11.771816 11.418313 4.943936 5.361374 4.019220 0.000000 2.422482 2.142179 12.437237 7.422398 6.487491 5.057240 7.501689 6.358414 4.993854 7.294800 4.126138 7.602782 3.967015 8.563702 2.842486 2.713940 9.610691 8.941249 10.821192 10.236688 11.109802 2.974390 1.105004 12.975218 6.561829 7.796422 8.426426 6.702467 6.473707 7.671983 6.757527 4.644058 8.491421 7.969656 6.806391 4.392702 9.565157 8.359584 11.668111 10.654327 3.236000 4.006881 2.732001 1.809486 0.000000 3.915962 2.067720 13.851841 8.371849 7.618463 6.097278 8.151260 6.808315 5.638500 8.419917 5.416968 8.589715 4.327773 9.806913 4.067757 3.331419 10.795791 10.315716 12.085525 11.665558 12.488577 3.988851 1.100835 14.468473 7.879172 8.415002 8.989613 6.885008 6.882326 8.598682 7.940953 6.123742 9.350233 9.129733 7.750380 4.313669 10.626257 9.767684 12.890153 12.145165 4.304868 4.948831 3.247814 1.807101 1.813599 0.000000 10.760401 12.769903 2.133333 8.152900 7.693363 8.968623 9.164036 10.402311 10.169477 6.627524 9.122704 8.803988 11.336281 5.197845 10.402902 11.462496 5.117597 4.217368 4.088623 2.866281 2.771049 11.287006 13.485043 1.107969 7.370460 8.788787 9.568141 11.093406 11.024497 7.096928 6.773275 8.374966 9.269673 8.159469 9.678311 12.281863 6.125945 4.734668 4.515961 2.374564 11.704573 10.553996 12.139405 13.696272 12.999518 14.457763 0.000000 10.385441 12.522112 2.133836 7.887075 7.407494 8.692679 9.102568 10.263927 9.966952 6.647842 8.781139 8.268639 11.131250 5.215766 10.081457 11.202592 5.134277 4.232882 4.099976 2.876836 2.779437 11.099477 13.064388 1.108032 6.844113 8.934808 9.517681 11.090675 10.743727 7.339554 6.816049 7.962249 8.783101 7.455132 9.064161 12.115589 6.136424 4.751182 4.525246 2.380510 11.453353 10.510607 12.004380 13.185218 12.511970 14.078905 1.808628 0.000000 11.900781 13.860614 2.048199 8.729299 8.483414 9.873839 9.831574 11.142105 11.046552 7.647820 10.138864 9.134761 12.292235 6.138518 11.479307 12.507273 5.722062 5.368324 4.436558 3.960135 3.330637 12.582258 14.500671 1.100154 8.046956 9.602445 10.088743 11.899824 11.628771 8.157036 7.963302 9.413070 9.469887 8.372128 10.048948 13.216239 6.611821 6.049052 4.493830 3.678798 13.008099 11.935765 13.434538 14.595959 14.022943 15.520663 1.804880 1.804679 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4617703 0.0999054 0.0857403</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= 277 277 277 277 277 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 18915 NPrTT= 95845 LenC2= 15494 LenP2D= 47846.</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= 290 RedAO= T EigKep= 3.19D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 277 277 277 277 277 MxSgAt= 49 MxSgA2= 49.</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">-1055.73261104676</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.84919627378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116585227013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.03376575847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184569484695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.67655885404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.357206904431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.04909156781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.372532713768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08845223749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039360669685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08862287426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170636771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08863148735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008613092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08871617240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084685048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08871512129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001051117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08871696330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001842016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08871706327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08871710534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08871710647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08871710650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.08871710650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1056.08871711</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.051830850907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.516583009380e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.381338626552e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825478.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274428 IEndB=      274428 NGot=   939524096 MDV=    49019559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019559 LenY=    48935018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.16312368e-01 -4.95244677e-01 -5.98632518e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001462829 -0.004291310 -0.010092234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005157352 -0.003429385 0.009231785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010998133 0.002810217 -0.003440599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006542179 0.002981546 -0.010642026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003670487 0.004546985 -0.001031374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006352998 0.003242379 -0.004825134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009780229 0.001293326 0.007265956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001306787 0.012437067 0.000344633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002603053 0.004461066 0.002426814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001389453 -0.004280026 0.008356231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001987094 0.002513904 -0.000048476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010265112 -0.000379196 0.004979498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004684846 -0.003162526 0.000006029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007267089 0.001393621 0.006728219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007723747 0.003970480 -0.005547112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002960410 0.007627620 0.006761799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002556388 0.010680777 0.000557745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002193239 -0.003818136 0.000841951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001732377 -0.002120235 -0.000076121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001333012 -0.004914264 -0.000507589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005253753 0.012216420 -0.002949730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003758373 -0.007628934 -0.006925351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008948790 -0.004126178 0.004700095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008746528 0.009758841 -0.003420259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002797719 0.004933299 0.009583279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002988882 0.001790765 -0.003626386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000373402 -0.003047360 -0.000618320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000507313 -0.000202740 -0.000659399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001021668 0.000277136 0.000200289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002285170 0.000353732 -0.003815718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002161763 -0.000084255 -0.002868388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339941 -0.002787827 -0.001869176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147432 0.002887607 0.001139178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183991 -0.001530785 -0.001143522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007878508 -0.001760602 -0.002684708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003286353 0.001933209 0.001420603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002064680 0.000250888 0.000494285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004009358 -0.002843683 0.001947634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004188778 0.001926784 -0.001230280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002907969 -0.006912368 -0.000274499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003209403 -0.007348568 0.005679918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003985642 -0.003286705 0.007728668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004705444 -0.000291816 0.005300929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002848836 0.003746902 -0.007996743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042622 -0.003395589 -0.004591285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006675130 -0.002976926 -0.006405812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000667533 -0.007396517 0.006171870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002506269 -0.008315192 -0.004271677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003243555 -0.007703449 -0.000305491</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012437067</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004871798</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">-1056.10251961526</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253776840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018153146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253744466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000323739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253792011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253794054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253794479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253794509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253794510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253794510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1056.10253795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.050810702343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.458488946040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.352914026404e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825478.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274428 IEndB=      274428 NGot=   939524096 MDV=    49019559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019559 LenY=    48935018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="290">-18.782999 -18.777336 -18.777155 -13.986388 -9.955067 -9.954639 -9.952646 -9.944591 -9.937707 -9.937381 -9.930328 -9.918960 -9.911961 -9.908094 -9.907754 -9.900841 -9.900254 -9.897812 -9.896951 -9.896768 -9.896419 -9.892131 -9.890426 -9.887576 -0.958951 -0.957773 -0.939276 -0.843063 -0.773983 -0.765574 -0.714027 -0.702206 -0.683982 -0.668852 -0.663871 -0.649142 -0.631107 -0.620916 -0.612179 -0.589833 -0.565089 -0.545774 -0.541970 -0.537173 -0.509625 -0.482008 -0.468972 -0.464280 -0.450688 -0.438027 -0.428092 -0.420671 -0.412856 -0.406623 -0.405133 -0.404669 -0.395692 -0.389907 -0.385863 -0.383580 -0.380711 -0.375248 -0.372899 -0.366650 -0.363863 -0.355895 -0.354261 -0.340506 -0.333315 -0.329130 -0.321486 -0.317460 -0.312378 -0.307891 -0.299245 -0.294051 -0.291382 -0.284804 -0.274983 -0.269368 -0.259811 -0.242796 -0.221956 -0.215335 -0.204049 -0.193812 -0.179558 -0.157509 -0.037123 -0.029084 -0.027459 -0.013248 0.034878 0.051108 0.059241 0.077731 0.087019 0.089330 0.091209 0.097101 0.102321 0.106245 0.111125 0.112554 0.113900 0.120243 0.125241 0.131685 0.144609 0.146406 0.148752 0.153128 0.158811 0.160824 0.165741 0.167115 0.168109 0.171610 0.173391 0.174437 0.175322 0.178450 0.181435 0.183281 0.193636 0.200208 0.203973 0.205139 0.210955 0.211827 0.220979 0.226001 0.230560 0.234848 0.237027 0.245905 0.251748 0.254443 0.256797 0.262365 0.277739 0.280073 0.290651 0.295767 0.300658 0.302038 0.304450 0.306812 0.310839 0.312956 0.318079 0.320968 0.328696 0.341177 0.344511 0.348769 0.354416 0.359427 0.362530 0.366167 0.379542 0.382564 0.389266 0.392229 0.396841 0.401327 0.404352 0.406109 0.414455 0.417424 0.424438 0.432584 0.439216 0.441656 0.446504 0.449578 0.453772 0.457963 0.465854 0.481353 0.487087 0.494850 0.499783 0.501717 0.507292 0.518762 0.530563 0.544952 0.561798 0.579815 0.588039 0.597743 0.602547 0.610900 0.615094 0.628535 0.641960 0.657244 0.667787 0.676101 0.700861 0.729102 0.736786 0.745084 0.759598 0.762767 0.787703 0.797414 0.809726 0.821881 0.830583 0.843240 0.855434 0.870139 0.873812 0.883964 0.898759 0.924824 0.929172 0.933056 0.943499 0.949155 0.955204 0.963409 0.977988 0.980684 1.000227 1.009381 1.013050 1.034555 1.047658 1.051423 1.060949 1.065477 1.072160 1.082688 1.087390 1.096647 1.099722 1.109356 1.119611 1.125977 1.135561 1.137963 1.142070 1.152661 1.168624 1.174906 1.188167 1.199633 1.215965 1.237061 1.254255 1.289688 1.307838 1.345446 1.382100 1.405339 1.423523 1.438750 1.489500 1.529749 1.547685 1.729769 1.767010 1.795651 22.295180 22.357580 22.517562 22.518470 22.530230 22.537162 22.549081 22.565686 22.590278 22.605825 22.610170 22.641237 22.672645 22.700077 22.711144 22.720132 22.734143 22.743093 22.799606 22.816329 31.551374 41.556218 41.567797 41.570031</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="290">29.116586 29.117583 29.117602 22.049268 15.955539 15.955260 15.957198 15.958391 15.958526 15.958552 15.958060 15.958027 15.954617 15.957578 15.953720 15.952927 15.953069 15.956305 15.955332 15.954752 15.954994 15.955664 15.954379 15.954464 2.434977 2.537997 2.617566 1.665208 1.585851 1.520697 1.472748 1.626011 1.662542 1.599760 1.611123 1.576640 1.592591 1.627199 1.601048 1.610388 1.580581 1.445903 1.442658 1.572316 1.530791 1.567275 1.387378 1.517475 1.253105 1.399865 1.331384 1.337250 1.248260 1.306761 1.162916 1.285913 1.253647 1.251145 1.199170 1.219237 1.310480 1.210317 1.204648 1.357578 1.188270 1.206014 1.227467 1.180552 1.283480 1.235986 1.302227 1.314113 1.396748 1.286303 1.654507 1.685284 1.496374 1.473728 1.808170 1.951858 1.574749 1.967898 1.714456 1.133887 1.912481 1.699706 1.666558 1.807742 1.435582 1.664790 1.358608 1.628747 1.950401 1.860797 1.925359 1.272541 1.446897 1.175710 1.393805 1.195221 1.242063 1.488152 1.282093 1.212666 1.454903 1.359481 1.327364 1.206704 1.333423 1.313044 1.218615 1.319814 1.270449 1.383299 1.224204 1.233621 1.487849 1.170578 1.202746 1.511385 1.384836 1.545569 1.199430 1.297417 1.396751 1.607688 1.659419 1.322379 1.671805 1.432309 1.883656 1.245502 1.338257 1.591981 1.118271 1.310491 1.375442 1.566078 1.447784 1.654872 1.414552 1.556882 1.713311 1.863878 1.635081 1.399779 1.707941 2.020255 1.407039 1.759923 1.629749 1.769761 1.620987 1.970174 1.543762 1.832098 1.624074 2.074500 1.740490 2.083859 1.706908 2.071080 1.740257 1.817976 2.015893 1.995877 1.944405 1.924369 2.100032 1.989551 1.693701 1.966597 2.029357 2.096837 1.799816 2.109913 2.347901 2.200971 1.944838 1.821284 1.833587 1.822438 2.114393 1.799970 1.931333 1.856704 1.915661 1.771014 1.926288 2.034084 1.795019 2.012022 2.369138 3.011674 2.811555 2.798360 2.816863 2.542303 2.124348 2.118073 2.189992 2.336970 2.474735 2.356578 2.455540 2.506710 2.524443 2.503722 2.431252 2.406272 2.512730 2.741849 2.531383 2.841750 2.856668 3.014084 2.747322 2.823825 2.865852 2.738530 2.690063 2.810232 2.814204 2.706988 2.666592 2.922501 2.899401 2.858682 2.939813 3.002017 2.639078 2.751382 2.743740 2.953727 2.685327 2.775925 2.739400 2.723382 2.818066 2.864452 2.719951 2.728850 2.663621 2.640194 2.744666 2.779308 2.772629 2.805840 2.859940 2.701131 2.896704 2.671524 2.880682 2.672124 2.764079 2.800214 2.796988 3.010547 2.882977 3.036812 3.228172 3.110883 3.766477 5.411571 5.393480 5.373422 57.409461 57.405817 57.391392 57.391295 57.406522 57.393065 57.406779 57.405616 57.409137 57.406399 57.405904 57.403587 57.390768 57.402008 57.386577 57.396869 57.395883 57.399165 57.382272 57.388631 80.070949 105.842616 105.841536 105.840060</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.050810702343D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4545.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T19:42:34.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.294406 -0.287408 -0.262551 -0.090471 -0.220325 0.349976 -0.482048 -0.562204 0.340209 -0.636359 -0.578681 -0.654998 -0.530601 0.511774 0.187187 0.183395 -0.339332 -0.477072 -0.381372 -0.369175 0.320021 -0.538931 -0.542035 -0.541665 0.232167 0.222446 0.222961 0.225704 0.231522 0.224635 0.232476 0.272461 0.222909 0.232790 0.215445 0.263735 0.277054 0.231491 0.252968 0.241802 0.228364 0.223211 0.251901 0.223054 0.259058 0.226478 0.220532 0.220055 0.241854</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-9.95464 -9.95265 -9.94459 -9.93771 -9.93738 -9.93033 -9.91896 -9.91196 -9.90809 -9.90775 -9.90084 -9.90025 -9.89781 -9.89695 -9.89677 -9.89642 -9.89213 -9.89043 -9.88758 -0.95895 -0.95777 -0.93928 -0.84306 -0.77398 -0.76557 -0.71403 -0.70221 -0.68398 -0.66885 -0.66387 -0.64914 -0.63111 -0.62092 -0.61218 -0.58983 -0.56509 -0.54577 -0.54197 -0.53717 -0.50963 -0.48201 -0.46897 -0.46428 -0.45069 -0.43803 -0.42809 -0.42067 -0.41286 -0.40662 -0.40513 -0.40467 -0.39569 -0.38991 -0.38586 -0.38358 -0.38071 -0.37525 -0.37290 -0.36665 -0.36386 -0.35589 -0.35426 -0.34051 -0.33332 -0.32913 -0.32149 -0.31746 -0.31238 -0.30789 -0.29924 -0.29405 -0.29138 -0.28480 -0.27498 -0.26937 -0.25981 -0.24280 -0.22196 -0.21534 -0.20405 -0.19381 -0.17956 -0.15751</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">49  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="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="290">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="290">1.13234 0.85941 0.94053 0.91750 1.30430 1.01659 1.10333 0.43207 0.23647 0.36053 1.13234 0.85941 0.94065 0.91640 0.99777 1.33522 1.09152 0.22488 0.45824 0.34466 1.13233 0.85936 0.94522 0.90188 1.03406 1.09322 1.30094 0.24950 0.28124 0.47132 1.15937 0.83092 0.82721 0.74577 1.21164 0.89285 0.91140 0.42483 0.05013 0.04115 1.17437 0.81391 0.72525 0.66645 0.86767 0.79865 0.92069 0.06742 0.01636 0.15380 1.17437 0.81379 0.74853 0.44834 0.89977 0.90337 0.78487 -0.17532 -0.13574 0.18043 1.17432 0.81417 0.72826 0.65025 0.85249 0.90856 0.86951 0.09999 0.22592 0.15541 1.17423 0.81417 0.72025 0.66048 0.88422 0.87724 0.92232 0.11498 0.15859 0.23598 1.17437 0.81385 0.74881 0.44485 0.90972 0.89263 0.78310 -0.21166 -0.08415 0.18249 1.17427 0.81402 0.72012 0.71833 0.86818 0.91915 0.88389 0.09902 0.27236 0.17043 1.17433 0.81394 0.74528 0.57911 0.90971 0.92737 0.79695 0.20349 0.16696 0.25517 1.17428 0.81432 0.73342 0.69121 0.94004 0.91975 0.81747 0.21910 0.21627 0.11733 1.17434 0.81394 0.74562 0.58454 0.92769 0.90610 0.79742 0.13226 0.20382 0.25562 1.17438 0.81399 0.75316 0.39566 0.89109 0.91208 0.78290 -0.12536 -0.30599 0.18985 1.17441 0.81389 0.76144 0.36452 0.93130 0.77292 0.83839 -0.03683 -0.00265 0.19184 1.17441 0.81390 0.76266 0.36273 0.76403 0.93382 0.84382 -0.01614 -0.01776 0.18745 1.17440 0.81399 0.75433 0.55155 0.90817 0.94780 0.75392 0.01155 0.18918 0.23214 1.17440 0.81399 0.74915 0.57651 0.90926 0.92707 0.77057 0.15781 0.14657 0.25315 1.17434 0.81409 0.74809 0.55158 0.92569 0.91196 0.79010 0.09119 0.10822 0.25094 1.17431 0.81413 0.74516 0.52326 0.90830 0.91938 0.81007 0.05113 0.12576 0.27924 1.17448 0.81403 0.77558 0.32688 0.75728 0.96128 0.80732 -0.01607 -0.10711 0.19292 1.17438 0.81431 0.74640 0.69550 0.93689 0.88954 0.79908 0.18941 0.16265 0.12234 1.17438 0.81431 0.74648 0.69565 0.89426 0.95561 0.77581 0.16710 0.19678 0.11024 1.17435 0.81432 0.74796 0.68486 0.92000 0.75475 0.96024 0.20372 0.08925 0.18938 0.51501 0.25818 0.51707 0.25716 0.51623 0.26074 0.51129 0.26516 0.51220 0.25509 0.51249 0.26033 0.51591 0.25128 0.51224 0.22686 0.51347 0.26554 0.51287 0.25371 0.51164 0.28256 0.51194 0.23216 0.51090 0.21891 0.51714 0.25812 0.51241 0.24285 0.51625 0.24836 0.51424 0.25789 0.51282 0.26684 0.50969 0.23748 0.51286 0.26660 0.50945 0.23653 0.51426 0.25801 0.51186 0.26956 0.51190 0.26998 0.51339 0.24421</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.303070 -0.301093 -0.269073 -0.095274 -0.204579 0.357598 -0.478872 -0.562471 0.345970 -0.639773 -0.572307 -0.643200 -0.541346 0.518248 0.190773 0.191066 -0.337031 -0.478479 -0.366206 -0.350762 0.313408 -0.530498 -0.530619 -0.538818 0.226813 0.225775 0.223026 0.223551 0.232706 0.227184 0.232815 0.260897 0.220994 0.233416 0.205802 0.255896 0.270197 0.224746 0.244744 0.235393 0.227873 0.220332 0.252834 0.220541 0.254023 0.227732 0.218583 0.218127 0.242404</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.51577995e-01 -3.82318847e-01 -1.48489947e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1478 -0.9718 -0.3774</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5505</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.0780 -124.4254 -145.2591</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1802 -0.3098 -1.9317</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5095 10.1621 -10.6716 10.1802 -0.3098 -1.9317</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.1203 -11.4693 15.1518 -11.1821 -124.0216 -45.7465 5.6519 4.5922 17.6511 -16.2290</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11496.9479 -2556.2045 -544.5072 435.8275 -219.1505 -28.0872 -30.8832 -84.8163 5.5927 -2176.7691 -2275.2095 -546.7241 43.7053 47.4129 2.8230</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">-1056.1025379</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.11E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.978E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.3787895,7.5552654,-7.9340548,7.5687151,-0.2302959,-1.4361878</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H25N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.451578 -0.3823188 -0.1484899</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="3.6422345"
                        y3="-2.52968119"
                        z3="-0.53549045">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000073342 0.000049247 0.000076099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000029188 -0.000007789 -0.000003252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020844 0.000005637 -0.000017461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000022176 -0.000004409 0.000037247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000052746 -0.000043299 -0.000058184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016502 -0.000046762 -0.000010041</array>
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                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a25" order="S"/>
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                  <bond atomRefs2="a13 a16" order="S"/>
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                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259676</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H25NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="-0.96087"
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                        id="a11"
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                        x3="-0.32232"
                        y3="2.77029"
                        z3="-1.68751"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.66814"
                        y3="1.09847"
                        z3="0.43692"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.43394"
                        y3="-0.17474"
                        z3="0.47449"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.22439"
                        y3="-1.20841"
                        z3="-0.23497"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.14559"
                        y3="-0.19733"
                        z3="0.16634"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.29431"
                        y3="0.94511"
                        z3="0.29414"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.99288"
                        y3="-1.46693"
                        z3="0.32918"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.65444"
                        y3="0.77525"
                        z3="-0.02076"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.35975"
                        y3="-1.65927"
                        z3="0.01481"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.19346"
                        y3="-0.52862"
                        z3="-0.1593"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.17289"
                        y3="-3.27816"
                        z3="0.62741"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.24661"
                        y3="-0.85311"
                        z3="-0.8804"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.16719"
                        y3="-1.91198"
                        z3="-0.60599"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.45072"
                        y3="0.29507"
                        z3="-1.26501"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0075"
                        y3="2.51551"
                        z3="1.69719"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.05046"
                        y3="3.98296"
                        z3="0.69186"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.32791"
                        y3="3.27097"
                        z3="1.45144"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.14421"
                        y3="3.50515"
                        z3="-0.2971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.83987"
                        y3="0.56336"
                        z3="1.75936"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.51052"
                        y3="-0.99691"
                        z3="0.99213"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.18457"
                        y3="-1.6715"
                        z3="-0.7204"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.60707"
                        y3="3.83743"
                        z3="-1.63984"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.02807"
                        y3="2.2613"
                        z3="-2.36801"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.69622"
                        y3="2.70505"
                        z3="-2.14001"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.39468"
                        y3="1.85576"
                        z3="0.75387"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.86715"
                        y3="1.9493"
                        z3="0.3813"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.35258"
                        y3="-2.34778"
                        z3="0.46698"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.31977"
                        y3="1.63338"
                        z3="-0.15942"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.7527"
                        y3="-2.67569"
                        z3="-0.08628"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.48796"
                        y3="-4.25511"
                        z3="0.22961"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.37768"
                        y3="-3.41868"
                        z3="1.38445"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.03063"
                        y3="-2.74876"
                        z3="1.08052"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.24697"
                        y3="-0.01259"
                        z3="-1.60052"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.78587"
                        y3="-1.74358"
                        z3="-1.34498"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.27683"
                        y3="-1.07233"
                        z3="-0.56036"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.08305"
                        y3="-2.49492"
                        z3="0.33247"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.70398"
                        y3="-2.48151"
                        z3="-1.43594"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.22768"
                        y3="-1.72609"
                        z3="-0.83215"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <formula concise="C20H25NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2188999999998</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/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,22,17,18,19,20,8,7,10,13,11,14,9,21,6,5,16,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:49OOONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s6;s4;s9;s10;s1s11;s2s13s15;s14;s14;s17;s18;s3s19s20;s1;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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-30413.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=000259676-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259676</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000121 0.000031 0.024849 0.006316</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">-8.758348e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1998.6616650483</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.642234"
                                 y3="-2.529681"
                                 z3="-0.53549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.524395"
                                 y3="-0.464548"
                                 z3="0.35345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.56614"
                                 y3="-0.585591"
                                 z3="-0.466532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.435387"
                                 y3="2.177279"
                                 z3="-0.337602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.122717"
                                 y3="0.721587"
                                 z3="-0.29661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.382729"
                                 y3="0.429069"
                                 z3="-0.13353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.291725"
                                 y3="2.931703"
                                 z3="0.712069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.83182"
                                 y3="2.860986"
                                 z3="0.550518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.297751"
                                 y3="1.431596"
                                 z3="0.295103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.960865"
                                 y3="-0.002915"
                                 z3="0.81505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.866004"
                                 y3="-0.87786"
                                 z3="-0.390945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.322315"
                                 y3="2.770293"
                                 z3="-1.687505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.668135"
                                 y3="1.098473"
                                 z3="0.436919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.433937"
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                        <bondArray>
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                           <bond atomRefs2="a4 a5" order="S"/>
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                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
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                           <bond atomRefs2="a17 a37" order="S"/>
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                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
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                        <formula concise="C20H25NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2188999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,22,17,18,19,20,8,7,10,13,11,14,9,21,6,5,16,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:49OOONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s6;s4;s9;s10;s1s11;s2s13s15;s14;s14;s17;s18;s3s19s20;s1;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
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4.939089 6.142230 6.805917 7.100442 0.000000 6.606825 6.412684 7.583622 2.109724 2.685214 3.097748 1.106554 2.182280 2.895854 2.838731 4.396513 3.410258 4.122684 3.833159 5.286699 5.179462 3.916203 5.170459 5.264371 6.271533 6.305815 7.215370 7.544409 8.739767 3.730277 0.000000 7.586622 7.139595 8.041618 2.113867 3.408641 3.919875 1.105729 2.195853 3.490122 4.090380 5.335995 2.684367 4.713087 4.797365 6.207568 5.946246 4.461979 6.204089 5.656316 7.131839 6.894146 8.400279 8.093988 9.331803 4.194051 1.779734 0.000000 6.270793 5.037574 9.882096 3.468811 3.944692 3.388493 2.192676 1.107183 2.172857 4.683945 4.562949 4.138521 2.746849 5.958402 4.869539 4.121230 6.193406 7.212352 7.559713 8.431842 8.579182 6.853763 6.148309 11.011488 4.894473 2.452632 2.596256 0.000000 6.222550 5.254272 9.624613 2.901592 3.589878 3.173155 2.186091 1.109507 2.161926 4.815075 4.392837 2.925235 2.941639 5.924228 4.836144 4.234230 6.039942 7.176604 7.331473 8.310842 8.374470 7.140283 6.013681 10.776964 4.239714 3.085796 2.454165 1.773696 0.000000 5.909526 6.598259 6.250190 2.676859 2.183197 2.922499 2.826013 3.725356 3.569667 1.107715 3.744687 4.125442 4.728349 2.176406 4.861553 5.288778 2.883894 3.286790 4.214817 4.513660 4.881337 6.416101 7.693694 7.194247 3.061080 2.129035 3.668291 4.178606 4.667753 0.000000 4.682775 6.091925 6.242387 3.442286 2.182772 2.623917 4.019461 4.534863 3.777553 1.105532 2.752263 4.626848 4.707450 2.154864 3.937013 4.795900 3.465268 2.611999 4.619368 4.026218 4.845102 5.222206 7.013267 6.906703 2.601437 3.619753 5.010086 5.146112 5.383156 1.769626 0.000000 2.609746 4.630763 7.830528 4.193316 2.759614 2.189995 4.902920 4.751589 3.449584 3.121648 1.096703 4.789104 3.896182 4.094100 2.147317 3.424490 5.285477 4.312146 6.369469 5.592867 6.503868 3.650752 5.130264 8.356004 2.614990 4.976077 5.957573 5.518343 5.281841 3.904125 2.502235 0.000000 7.734094 7.750809 7.513339 2.116930 3.427436 4.224354 2.675754 3.420424 4.239105 4.571639 5.468981 1.105499 5.485633 4.889311 6.489544 6.490714 4.396253 6.140470 5.327252 6.858143 6.503022 8.866793 8.339712 8.784057 3.565562 3.641559 2.401629 4.300120 3.079434 4.725278 5.505220 5.865458 0.000000 6.937099 7.600748 6.510810 2.116811 2.735155 3.763232 3.417335 4.129938 4.340697 3.906796 4.705185 1.104648 5.592327 3.998824 5.888306 6.263751 3.735673 5.003504 4.568210 5.669989 5.478367 8.167504 8.051924 7.629532 2.327231 4.202724 3.644532 5.183651 3.987380 4.466943 4.708966 4.803883 1.786515 0.000000 6.217388 6.290868 8.146818 2.192657 2.828940 3.110845 2.889524 2.924528 3.180627 4.337208 4.155103 1.116433 4.248996 4.992664 5.033489 5.063723 4.994672 6.091945 6.070001 7.018069 7.004860 7.452832 6.712228 9.246798 2.808754 3.903124 3.195317 3.985126 2.476526 4.706534 4.997106 4.626874 1.797496 1.795006 0.000000 4.632575 2.611598 11.295535 4.962279 4.774591 3.448880 4.241888 2.760446 2.188033 5.669238 3.895830 5.389500 1.096272 7.129585 3.425858 2.149986 7.756358 8.111518 9.146263 9.462645 9.922274 5.140271 3.665858 12.236088 5.476271 4.535683 4.928289 2.600176 2.981548 5.484684 5.679393 4.991979 5.888492 6.270310 4.772262 0.000000 7.954489 8.731868 4.563661 2.546033 3.082008 4.542868 3.324610 4.789588 5.191501 2.762827 5.567043 3.380856 6.590674 2.169775 6.888962 7.337086 1.094741 3.418942 2.175881 3.922236 3.441515 8.772064 9.618009 5.862979 3.359457 3.211823 3.487977 5.466324 5.291003 2.815981 3.821911 5.544404 3.571837 3.322392 4.430098 7.271983 0.000000 6.080773 8.099763 4.661638 4.979875 3.869933 4.692977 5.909770 6.681874 5.994898 2.748895 4.548971 5.912569 6.937332 2.174574 5.735284 6.851352 3.429264 1.097669 3.910213 2.169619 3.431065 6.593408 8.831508 4.951935 3.688021 5.543921 6.740076 7.378787 7.420366 3.526091 2.343886 3.791920 6.763305 5.570918 6.451562 7.954719 4.328631 0.000000 9.888888 11.057141 2.563509 4.917807 5.278219 6.809889 5.825295 7.290839 7.633741 4.756800 7.615468 5.348105 9.023540 3.463988 9.004678 9.646284 2.186770 3.907056 1.094664 3.434173 2.165683 10.716948 11.852584 4.022678 5.169244 5.710082 5.831886 7.985216 7.696339 4.989609 5.601198 7.317339 5.409166 4.867331 6.423657 9.759822 2.531311 5.004627 0.000000 8.408210 10.521462 2.793152 6.500284 5.746519 6.876427 7.584620 8.626483 8.168483 4.725900 6.865293 7.200764 9.242754 3.456279 8.112274 9.240436 3.921968 2.175007 3.452959 1.094415 2.193068 8.974317 11.177533 2.585175 5.359276 7.265597 8.188663 9.373493 9.263624 5.404452 4.687997 6.054890 7.875312 6.591896 7.928486 10.242774 5.016421 2.484792 4.346843 0.000000 2.068264 3.931649 11.668035 8.120137 6.804608 5.631679 8.336147 7.602421 6.094248 6.936392 4.320361 8.727558 5.419952 8.038777 3.330887 4.072681 9.360021 7.984161 10.437940 9.223146 10.381129 1.100876 3.987300 11.917672 6.879573 8.250428 9.416825 7.924671 8.123557 7.344624 6.015152 4.299989 9.743880 8.923996 8.272616 6.134025 9.623685 7.105431 11.446276 9.379981 0.000000 2.132241 3.794497 10.503907 6.987106 5.676311 4.592300 7.092427 6.520681 5.087048 5.551091 3.448612 7.837741 4.624587 6.717590 2.744318 3.528528 8.046538 6.745887 9.169437 8.052282 9.176059 1.106887 4.465695 10.836339 5.955516 6.831583 8.186331 6.771840 7.231077 5.812480 4.597495 3.506100 8.813374 8.108864 7.557252 5.408476 8.295747 5.901222 10.176076 8.295668 1.807200 0.000000 2.141758 2.447457 11.897802 7.493612 6.363705 4.987952 7.406792 6.479389 5.055773 6.596068 3.959837 8.171651 4.131801 7.919125 2.713978 2.851100 9.141528 8.159922 10.364940 9.513249 10.535567 1.105127 2.986188 12.342254 6.694145 7.302370 8.443014 6.609032 7.024289 6.774488 5.812152 4.381320 9.086352 8.584919 7.674827 4.659692 9.216050 7.419498 11.308024 9.852930 1.813182 1.809253 0.000000 3.775544 2.131761 12.875953 7.144538 6.543101 5.099805 7.034338 5.690165 4.612529 7.601844 4.626519 7.134952 3.469299 8.926937 3.525726 2.751682 9.774607 9.550595 11.043424 10.854650 11.542397 4.464250 1.106821 13.584422 6.713148 7.496481 7.802374 5.954431 5.559320 7.864087 7.304417 5.399494 7.861427 7.660668 6.203830 3.530570 9.531209 9.147678 11.771817 11.418313 4.943936 5.361374 4.019220 0.000000 2.422483 2.142179 12.437236 7.422398 6.487491 5.057239 7.501689 6.358414 4.993853 7.294799 4.126138 7.602783 3.967015 8.563702 2.842486 2.713940 9.610691 8.941249 10.821193 10.236688 11.109803 2.974390 1.105004 12.975218 6.561829 7.796422 8.426426 6.702468 6.473707 7.671983 6.757527 4.644058 8.491421 7.969657 6.806392 4.392702 9.565157 8.359584 11.668111 10.654327 3.236000 4.006881 2.732000 1.809486 0.000000 3.915963 2.067720 13.851841 8.371850 7.618464 6.097278 8.151260 6.808315 5.638500 8.419917 5.416968 8.589716 4.327773 9.806913 4.067757 3.331420 10.795791 10.315716 12.085526 11.665558 12.488578 3.988852 1.100835 14.468473 7.879173 8.415003 8.989613 6.885008 6.882326 8.598683 7.940953 6.123743 9.350233 9.129733 7.750381 4.313669 10.626257 9.767685 12.890154 12.145165 4.304868 4.948831 3.247814 1.807101 1.813600 0.000000 10.760400 12.769903 2.133333 8.152900 7.693362 8.968623 9.164036 10.402312 10.169477 6.627524 9.122703 8.803988 11.336281 5.197845 10.402902 11.462496 5.117597 4.217368 4.088623 2.866280 2.771049 11.287006 13.485042 1.107971 7.370459 8.788787 9.568142 11.093406 11.024497 7.096928 6.773275 8.374966 9.269673 8.159469 9.678311 12.281862 6.125945 4.734668 4.515961 2.374563 11.704572 10.553996 12.139405 13.696272 12.999517 14.457763 0.000000 10.385440 12.522113 2.133836 7.887075 7.407494 8.692678 9.102568 10.263928 9.966952 6.647842 8.781139 8.268639 11.131250 5.215766 10.081456 11.202592 5.134277 4.232882 4.099977 2.876836 2.779438 11.099477 13.064387 1.108033 6.844113 8.934808 9.517681 11.090675 10.743727 7.339554 6.816050 7.962249 8.783100 7.455132 9.064161 12.115589 6.136424 4.751181 4.525246 2.380510 11.453353 10.510606 12.004380 13.185218 12.511969 14.078905 1.808628 0.000000 11.900780 13.860615 2.048199 8.729299 8.483414 9.873839 9.831575 11.142106 11.046553 7.647821 10.138864 9.134761 12.292235 6.138519 11.479308 12.507273 5.722062 5.368325 4.436558 3.960135 3.330637 12.582258 14.500671 1.100154 8.046956 9.602445 10.088744 11.899824 11.628772 8.157036 7.963302 9.413071 9.469887 8.372129 10.048949 13.216239 6.611821 6.049052 4.493830 3.678799 13.008099 11.935765 13.434539 14.595960 14.022943 15.520664 1.804881 1.804679 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H25NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.607489"
                                 y3="-2.509489"
                                 z3="0.549364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.49916"
                                 y3="-0.441466"
                                 z3="-0.312254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.602987"
                                 y3="-0.590442"
                                 z3="0.307347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.477609"
                                 y3="2.187125"
                                 z3="0.274733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.160798"
                                 y3="0.732124"
                                 z3="0.241762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.347846"
                                 y3="0.44297"
                                 z3="0.104238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.264997"
                                 y3="2.941321"
                                 z3="-0.7642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.802366"
                                 y3="2.874669"
                                 z3="-0.576994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.267436"
                                 y3="1.446908"
                                 z3="-0.311109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.978644"
                                 y3="0.003465"
                                 z3="-0.882235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.82993"
                                 y3="-0.862284"
                                 z3="0.372172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.388373"
                                 y3="2.782981"
                                 z3="1.625171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.640782"
                                 y3="1.11686"
                                 z3="-0.429532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.456744"
                                 y3="-0.171308"
                                 z3="-0.565819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.191509"
                                 y3="-1.189811"
                                 z3="0.239383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.116803"
                                 y3="-0.17726"
                                 z3="-0.148557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.322679"
                                 y3="0.946783"
                                 z3="-0.401939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.014912"
                                 y3="-1.464577"
                                 z3="-0.427286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.68744"
                                 y3="0.774202"
                                 z3="-0.109309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.386337"
                                 y3="-1.65965"
                                 z3="-0.135248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.225541"
                                 y3="-0.530704"
                                 z3="0.022814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.159159"
                                 y3="-3.258887"
                                 z3="-0.603119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.201742"
                                 y3="-0.825916"
                                 z3="0.93416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.203071"
                                 y3="-1.918025"
                                 z3="0.439399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.503794"
                                 y3="0.306652"
                                 z3="1.205414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.001843"
                                 y3="2.522565"
                                 z3="-1.753089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.080004"
                                 y3="3.991776"
                                 z3="-0.751707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.312346"
                                 y3="3.284142"
                                 z3="-1.470361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.099105"
                                 y3="3.521209"
                                 z3="0.274439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.843363"
                                 y3="0.568239"
                                 z3="-1.825506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.523033"
                                 y3="-0.989767"
                                 z3="-1.049891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.145038"
                                 y3="-1.656955"
                                 z3="0.691826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.674865"
                                 y3="3.849323"
                                 z3="1.57072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.104089"
                                 y3="2.273564"
                                 z3="2.294866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.622665"
                                 y3="2.721084"
                                 z3="2.094632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.370656"
                                 y3="1.875316"
                                 z3="-0.735866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.896559"
                                 y3="1.951846"
                                 z3="-0.483953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.370289"
                                 y3="-2.344124"
                                 z3="-0.552733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.357045"
                                 y3="1.630974"
                                 z3="0.016631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.77846"
                                 y3="-2.676835"
                                 z3="-0.038722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.46994"
                                 y3="-4.234298"
                                 z3="-0.198252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.376962"
                                 y3="-3.402779"
                                 z3="-1.372963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.023022"
                                 y3="-2.728252"
                                 z3="-1.042973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.188136"
                                 y3="0.015976"
                                 z3="1.652552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.735508"
                                 y3="-1.716616"
                                 z3="1.392758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.237652"
                                 y3="-1.043233"
                                 z3="0.631667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.101971"
                                 y3="-2.50254"
                                 z3="-0.4964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.752328"
                                 y3="-2.48484"
                                 z3="1.278022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.267611"
                                 y3="-1.734293"
                                 z3="0.647573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H25NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2188999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,22,17,18,19,20,8,7,10,13,11,14,9,21,6,5,16,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:49OOONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s6;s4;s9;s10;s1s11;s2s13s15;s14;s14;s17;s18;s3s19s20;s1;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4617703 0.0999054 0.0857403</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= 18915 NPrTT= 95845 LenC2= 15494 LenP2D= 47846.</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= 290 RedAO= T EigKep= 3.19D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 276 276 276 276 276 MxSgAt= 49 MxSgA2= 49.</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">-1055.76771827568</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.87432579362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106607517943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.04840947971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174083686091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.68568128374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.362728195970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.06214310300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.376461819261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10225165768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040108554682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10242815339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176495706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10243676074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008607355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253096421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094203464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10252922849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001735718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253181677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002588281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253182028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253185467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253185596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253185600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.10253185608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</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">-1056.10253186</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.050810728489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.458488952181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.352914026788e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825962.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274912 IEndB=      274912 NGot=   939524096 MDV=    49019075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019075 LenY=    48934534</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523312 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=902565520.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 5.10D+02 9.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.54D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 5.65D-01 5.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 3.19D-04 1.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 3.17D-08 1.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.05D-12 9.58D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.30D-15 3.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 680 with 150 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 239.91 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">332.435 1.359 245.751 13.101 -6.317 141.559</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">514.388 7.191 467.298 41.819 -28.511 242.735</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">PT5756.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T20:06:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.78300 -18.77733 -18.77715 -13.98639 -9.95507 -9.95464 -9.95265 -9.94459 -9.93771 -9.93738 -9.93033 -9.91896 -9.91196 -9.90809 -9.90775 -9.90084 -9.90025 -9.89781 -9.89695 -9.89677 -9.89642 -9.89213 -9.89043 -9.88758 -0.95895 -0.95777 -0.93928 -0.84306 -0.77398 -0.76557 -0.71403 -0.70221 -0.68398 -0.66885 -0.66387 -0.64914 -0.63111 -0.62092 -0.61218 -0.58983 -0.56509 -0.54577 -0.54197 -0.53717 -0.50963 -0.48201 -0.46897 -0.46428 -0.45069 -0.43803 -0.42809 -0.42067 -0.41286 -0.40662 -0.40513 -0.40467 -0.39569 -0.38991 -0.38586 -0.38358 -0.38071 -0.37525 -0.37290 -0.36665 -0.36386 -0.35589 -0.35426 -0.34051 -0.33332 -0.32913 -0.32149 -0.31746 -0.31238 -0.30789 -0.29924 -0.29405 -0.29138 -0.28480 -0.27498 -0.26937 -0.25981 -0.24280 -0.22195 -0.21533 -0.20405 -0.19381 -0.17956 -0.15751</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.03712 -0.02908 -0.02746 -0.01325 0.03488 0.05111 0.05924 0.07773 0.08702 0.08933 0.09121 0.09710 0.10232 0.10625 0.11113 0.11255 0.11390 0.12024 0.12524 0.13168 0.14461 0.14641 0.14875 0.15313 0.15881 0.16082 0.16574 0.16711 0.16811 0.17161 0.17339 0.17444 0.17532 0.17845 0.18144 0.18328 0.19363 0.20021 0.20397 0.20514 0.21096 0.21183 0.22098 0.22600 0.23056 0.23485 0.23703 0.24590 0.25175 0.25445 0.25680 0.26237 0.27774 0.28007 0.29065 0.29577 0.30066 0.30204 0.30445 0.30681 0.31085 0.31296 0.31808 0.32097 0.32870 0.34118 0.34451 0.34877 0.35441 0.35943 0.36253 0.36617 0.37954 0.38256 0.38927 0.39223 0.39684 0.40132 0.40435 0.40611 0.41445 0.41742 0.42444 0.43260 0.43922 0.44165 0.44651 0.44958 0.45377 0.45797 0.46586 0.48135 0.48708 0.49484 0.49978 0.50170 0.50729 0.51876 0.53056 0.54494 0.56180 0.57981 0.58804 0.59774 0.60254 0.61090 0.61510 0.62853 0.64195 0.65724 0.66779 0.67611 0.70086 0.72910 0.73678 0.74507 0.75960 0.76276 0.78770 0.79741 0.80972 0.82188 0.83058 0.84324 0.85543 0.87014 0.87381 0.88396 0.89876 0.92483 0.92917 0.93306 0.94350 0.94916 0.95520 0.96341 0.97799 0.98069 1.00023 1.00938 1.01305 1.03455 1.04766 1.05142 1.06095 1.06548 1.07216 1.08268 1.08739 1.09665 1.09972 1.10935 1.11961 1.12598 1.13556 1.13796 1.14207 1.15266 1.16862 1.17491 1.18817 1.19963 1.21596 1.23706 1.25426 1.28969 1.30784 1.34545 1.38210 1.40534 1.42352 1.43875 1.48950 1.52975 1.54769 1.72977 1.76700 1.79565 22.29518 22.35758 22.51756 22.51847 22.53023 22.53716 22.54908 22.56569 22.59028 22.60582 22.61017 22.64124 22.67265 22.70008 22.71114 22.72013 22.73414 22.74309 22.79961 22.81633 31.55137 41.55622 41.56780 41.57003</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.303077 -0.301099 -0.269067 -0.095300 -0.204506 0.357605 -0.478916 -0.562458 0.345924 -0.639784 -0.572280 -0.643199 -0.541349 0.518212 0.190774 0.191093 -0.336992 -0.478447 -0.366205 -0.350776 0.313393 -0.530497 -0.530630 -0.538828 0.226806 0.225786 0.223039 0.223553 0.232711 0.227178 0.232813 0.260888 0.220997 0.233412 0.205808 0.255890 0.270175 0.224738 0.244742 0.235404 0.227874 0.220334 0.252833 0.220548 0.254022 0.227733 0.218587 0.218130 0.242406</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N 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="24">-0.303077 -0.301099 -0.269067 -0.095300 0.022301 0.357605 -0.030091 -0.106194 0.345924 -0.179793 -0.311391 0.017019 -0.285459 0.518212 0.190774 0.191093 -0.066817 -0.253709 -0.121463 -0.115372 0.313393 0.170544 0.171672 0.140296</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.49984577e-01 -3.80930190e-01 1.56741774e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.32434804e+02 1.35888299e+00 2.45750653e+02 1.31013273e+01 -6.31663811e+00 1.41558767e+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">-5.1729 -0.0004 -0.0004 0.0008 2.4403 5.7524 20.1569 23.9778 32.9656</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">19.8881 23.9521 32.8972 53.4409 63.2516 79.0048 96.5714 104.3807 114.5344 137.5255 152.5425 160.3141 169.9084 172.7174 189.8155 205.7589 224.8853 237.4797 246.7252 259.7666 282.4899 288.7278 316.6393 334.7567 349.2219 391.5557 398.6533 414.8471 422.0455 431.0746 460.6782 484.9821 491.0089 506.1331 511.8553 550.3477 587.2662 632.4301 633.5805 656.4383 702.9977 714.6504 717.8534 728.7743 739.6107 759.6899 790.1837 805.9015 828.7327 852.2051 862.2570 888.4794 902.1664 905.9868 930.6133 949.3440 955.7333 966.3845 968.2041 990.5479 1005.4682 1007.8203 1026.6942 1050.4351 1071.5871 1106.4700 1111.1960 1112.8453 1115.0052 1115.6885 1120.4880 1146.9557 1149.4360 1155.8374 1159.2763 1161.7829 1174.9009 1178.3694 1194.9908 1211.1546 1213.5405 1226.4860 1236.9662 1262.0133 1265.7171 1280.7677 1300.0175 1313.7803 1317.8602 1345.5428 1358.9996 1371.1869 1383.0344 1386.8925 1415.0579 1422.9934 1432.6494 1436.6044 1442.3807 1450.9878 1457.1174 1458.7152 1460.2095 1466.6722 1467.5756 1473.6047 1474.2658 1477.4516 1484.4478 1487.4444 1490.3792 1499.7024 1566.3801 1581.9016 1613.8613 1621.8154 2886.6994 2954.5273 2965.0794 2968.5401 2970.9357 2983.9057 2989.2316 2998.0449 3016.5817 3021.6429 3039.9227 3046.6336 3051.2064 3064.5172 3067.4383 3073.4886 3112.4986 3117.9388 3118.9459 3120.7877 3128.9008 3135.6503 3143.9714 3156.2516 3164.9936</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">3.7459 4.6107 4.0549 3.8105 3.8020 3.0825 3.3135 2.9219 4.1823 3.5045 2.4963 1.3001 1.5015 1.9260 3.0350 1.9158 1.5541 1.7105 1.5508 3.7664 4.8592 3.2741 4.0483 3.5599 2.7035 4.5764 3.2390 3.0121 4.0957 3.7507 2.9910 2.9919 3.4769 4.1448 4.6457 2.6276 4.4386 5.7576 4.5659 4.5529 3.9795 5.9339 4.3054 3.8344 3.4290 2.6852 4.3594 1.4986 1.7648 2.3696 2.2080 1.6039 1.5724 3.1994 1.4208 3.4351 4.7351 2.3485 1.3894 7.6092 2.6208 2.7165 2.3605 2.5947 4.2136 1.3902 1.2437 1.2606 1.7719 1.3046 1.4379 1.4406 1.5166 1.3470 1.3187 1.4445 3.0805 1.2439 1.3775 2.1001 1.5722 4.6104 1.3997 1.3576 3.6160 1.9894 1.3041 1.4639 1.4966 1.3510 2.1868 2.7465 4.2477 2.7772 3.2134 1.1735 1.1676 1.1694 1.3236 1.1115 1.0536 1.0720 1.0898 1.0504 1.0626 1.0901 1.0834 1.0547 2.6304 1.0662 1.0938 2.4525 8.1147 7.0404 7.1714 6.4378 1.0531 1.0332 1.0625 1.0309 1.0314 1.0666 1.0623 1.0790 1.0773 1.0945 1.1037 1.0988 1.1039 1.1037 1.1032 1.1007 1.0891 1.1026 1.1028 1.0990 1.0908 1.0916 1.0880 1.0935 1.0967</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0009 0.0016 0.0026 0.0064 0.0090 0.0113 0.0182 0.0188 0.0323 0.0391 0.0342 0.0197 0.0255 0.0339 0.0644 0.0478 0.0463 0.0568 0.0556 0.1497 0.2285 0.1608 0.2391 0.2350 0.1943 0.4134 0.3033 0.3054 0.4298 0.4106 0.3740 0.4146 0.4939 0.6256 0.7171 0.4689 0.9019 1.3568 1.0799 1.1559 1.1587 1.7856 1.3072 1.1999 1.1052 0.9131 1.6037 0.5735 0.7141 1.0139 0.9672 0.7460 0.7540 1.5473 0.7250 1.8241 2.5483 1.2923 0.7674 4.3989 1.5611 1.6256 1.4660 1.6869 2.8507 1.0028 0.9048 0.9198 1.2979 0.9568 1.0636 1.1166 1.1806 1.0602 1.0442 1.1487 2.5054 1.0176 1.1590 1.8150 1.3642 4.0862 1.2618 1.2740 3.4132 1.9227 1.2985 1.4887 1.5314 1.4411 2.3796 3.0424 4.7871 3.1473 3.7911 1.4001 1.4120 1.4220 1.6224 1.3787 1.3180 1.3440 1.3691 1.3313 1.3485 1.3947 1.3873 1.3564 3.4151 1.3898 1.4315 3.2499 11.7304 10.3802 11.0050 9.9768 5.1703 5.3137 5.5036 5.3525 5.3635 5.5953 5.5929 5.7142 5.7760 5.8879 6.0092 6.0093 6.0552 6.1071 6.1157 6.1262 6.2166 6.3154 6.3204 6.3060 6.2917 6.3236 6.3366 6.4184 6.4726</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.9786 0.1318 0.2308 1.1653 0.8029 1.9726 5.7162 6.8992 2.2536 4.3784 0.8243 0.1035 0.8276 2.8309 3.4960 0.4546 2.7313 2.5723 1.0600 5.2732 7.1950 2.6619 4.4499 0.7687 2.6210 0.8967 3.3948 0.3824 2.4316 3.5817 4.8227 2.8604 2.5458 6.9054 28.4267 24.8375 3.0229 2.5875 27.5104 11.3336 4.9019 9.6150 6.3379 11.8330 3.1698 5.7844 23.3633 26.7557 14.9935 19.0700 0.8892 2.4885 19.8884 41.8147 1.5379 12.0567 76.5380 11.0897 5.6294 48.8444 8.2431 4.9335 18.0867 30.4323 71.9987 23.4333 9.6470 0.2824 17.1183 7.7870 0.7277 5.8410 4.2697 2.4422 4.4601 8.4032 35.1946 80.2072 19.3446 42.9571 6.7713 127.7787 3.1550 6.3878 147.4070 11.7315 4.0833 7.1985 8.5111 1.2092 10.0281 12.8226 2.4022 12.4701 5.1164 0.7881 14.6410 10.7360 8.0584 14.1022 15.8900 3.5780 12.8961 13.1612 3.4653 37.3022 46.1391 4.5931 132.6456 41.5721 23.8026 151.0296 0.9158 6.7615 1.3480 36.1213 106.7812 76.9459 34.2791 85.3193 72.5342 10.8235 39.8834 36.8772 46.1957 39.1086 53.0397 24.1137 35.6286 30.9853 24.8020 30.8797 24.6589 25.6914 28.4544 24.7805 9.7901 4.7635 2.0214 18.4827 8.9299</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">8 8 8 7 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</array>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,22,17,18,19,20,8,7,10,13,11,14,9,21,6,5,16,15,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:49OOONCC3CCC3CC3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s6s8;s5;s6;s4;s9;s10;s1s11;s2s13s15;s14;s14;s17;s18;s3s19s20;s1;s2;s3;s5;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
