<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211278</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="Cl"
                        id="a1"
                        x3="4.39434"
                        y3="-4.17832"
                        z3="-0.14817"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.92209"
                        y3="2.90969"
                        z3="0.25569"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.63275"
                        y3="-1.76809"
                        z3="-1.73075"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.88269"
                        y3="-1.8093"
                        z3="-0.98756"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.23511"
                        y3="1.9947"
                        z3="-0.09765"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.44921"
                        y3="1.20813"
                        z3="0.10892"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.01208"
                        y3="1.20946"
                        z3="0.26793"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2335"
                        y3="2.07604"
                        z3="-0.01963"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.40155"
                        y3="1.07502"
                        z3="-0.31777"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57944"
                        y3="2.99474"
                        z3="0.96704"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.65451"
                        y3="0.36387"
                        z3="-1.10774"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.67559"
                        y3="2.01182"
                        z3="0.42803"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.09135"
                        y3="-1.03785"
                        z3="-0.62725"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.61485"
                        y3="1.91583"
                        z3="-0.74411"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.81044"
                        y3="3.79288"
                        z3="0.50876"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.66687"
                        y3="2.36825"
                        z3="1.92554"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.94195"
                        y3="-1.82823"
                        z3="0.02112"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.93397"
                        y3="3.11958"
                        z3="2.32081"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.31583"
                        y3="-2.4086"
                        z3="-0.68347"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.61345"
                        y3="-3.07307"
                        z3="0.51352"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.26312"
                        y3="-2.28122"
                        z3="-1.72439"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.88878"
                        y3="-3.62505"
                        z3="0.67355"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.52555"
                        y3="-2.83561"
                        z3="-1.55323"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.82395"
                        y3="-3.49895"
                        z3="-0.35391"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.02515"
                        y3="0.2889"
                        z3="-0.36184"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.00011"
                        y3="0.86454"
                        z3="1.32266"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.13879"
                        y3="2.5591"
                        z3="-1.0165"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.2955"
                        y3="2.9018"
                        z3="0.72196"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.65733"
                        y3="0.47606"
                        z3="0.58283"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.13705"
                        y3="0.35783"
                        z3="-1.1248"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.78255"
                        y3="2.52436"
                        z3="1.95326"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7155"
                        y3="3.67893"
                        z3="1.1001"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.7142"
                        y3="0.27532"
                        z3="-1.69839"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.41753"
                        y3="0.75981"
                        z3="-1.81104"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.76221"
                        y3="2.93177"
                        z3="-0.18794"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.57686"
                        y3="1.39999"
                        z3="0.20356"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.95569"
                        y3="-0.98097"
                        z3="0.07802"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.54397"
                        y3="1.32084"
                        z3="-0.77922"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.44307"
                        y3="2.42186"
                        z3="-1.71035"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.60201"
                        y3="4.37729"
                        z3="-0.4047"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.20463"
                        y3="4.44812"
                        z3="1.3045"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.56607"
                        y3="1.44144"
                        z3="2.52522"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.77275"
                        y3="2.9757"
                        z3="2.16818"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.22187"
                        y3="-2.8774"
                        z3="0.21243"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.57834"
                        y3="-1.3279"
                        z3="0.93657"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.04309"
                        y3="4.05711"
                        z3="1.76369"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.83503"
                        y3="2.52245"
                        z3="2.13836"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.92425"
                        y3="3.37389"
                        z3="3.38731"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.92702"
                        y3="-1.99189"
                        z3="-2.3775"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.11883"
                        y3="-3.17136"
                        z3="1.3089"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.98763"
                        y3="-1.76142"
                        z3="-2.6399"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.14705"
                        y3="-4.14957"
                        z3="1.59506"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.2772"
                        y3="-2.75867"
                        z3="-2.34072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
               </bondArray>
               <formula concise="C18H29ClN2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">327.65719999999976</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/C18H29ClN2O3/c1-2-7-21(9-8-20-10-12-23-13-11-20)14-17(22)15-24-18-5-3-16(19)4-6-18/h3-6,17,22H,2,7-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,22,23,20,21,12,7,8,9,10,14,15,11,17,24,13,19,1,5,6,3,2,4/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClOOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s3s11;s2s9;s2s10;s12;s4s13;s16;s4;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s20;s21;s22;s23;/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-24233.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=000211278.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">000211278</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="54">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 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">24 14 15 13 49 17 19 7 9 10 8 11 12 8 25 26 27 28 14 29 30 15 31 32 13 33 34 16 35 36 17 37 38 39 40 41 18 42 43 44 45 46 47 48 20 21 22 50 23 51 24 52 24 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7234 1.4428 1.4422 1.4297 0.9831 1.4628 1.3741 1.4987 1.5016 1.5007 1.4992 1.495 1.5006 1.5444 1.116 1.1098 1.1118 1.1116 1.5365 1.1114 1.1116 1.537 1.1114 1.11 1.5448 1.114 1.1107 1.5394 1.1105 1.1122 1.5382 1.117 1.1039 1.1042 1.1043 1.1036 1.5252 1.1085 1.1078 1.1026 1.1048 1.096 1.0963 1.0964 1.401 1.4132 1.3988 1.0856 1.3894 1.0882 1.395 1.0913 1.4027 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">14 13 17 7 7 9 8 8 11 5 5 5 8 8 25 6 6 6 7 7 27 5 5 5 14 14 29 5 5 5 15 15 31 6 6 6 13 13 33 6 6 6 16 16 35 3 3 3 11 11 17 2 2 2 9 9 38 2 2 2 10 10 40 12 12 12 18 18 42 4 4 4 13 13 44 16 16 16 46 46 47 4 4 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">15 49 19 9 10 10 11 12 12 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 13 33 34 33 34 34 16 35 36 35 36 36 11 17 37 17 37 37 9 38 39 38 39 39 10 40 41 40 41 41 18 42 43 42 43 43 13 44 45 44 45 45 46 47 48 47 48 48 20 21 21 22 50 50 23 51 51 24 52 52 24 53 53 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">112.2905 110.6228 118.2534 110.4123 111.3045 109.5051 111.6218 111.7706 111.3012 108.5878 108.7697 113.7969 109.322 110.0394 106.2356 108.2519 113.421 109.1236 110.0017 109.7301 106.27 108.5976 112.9575 108.4668 109.7561 109.8474 107.1784 108.5577 112.9206 108.4931 109.7549 109.8167 107.2617 107.3437 111.1291 114.1008 109.3589 109.0348 105.8121 109.0413 112.9216 108.9489 110.3785 109.1658 106.2933 109.2969 110.2329 102.7276 112.7072 111.653 109.7691 110.6599 102.362 108.8948 112.242 111.7616 110.4958 110.5893 108.9317 102.4044 111.7333 112.2964 110.4662 111.1896 109.4628 110.1573 110.3174 110.0983 105.4605 104.1102 108.4087 109.0977 111.8611 111.2525 111.7597 111.8613 111.8019 111.0365 107.4282 107.2721 107.1876 125.5358 112.4802 121.9824 118.5914 121.7092 119.6987 118.84 119.5398 121.6184 119.422 120.1331 120.4449 119.1659 120.5831 120.251 119.1627 118.8395 121.9978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">15 15 15 14 14 14 49 49 49 19 19 19 17 17 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 5 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 3 3 3 11 11 11 37 37 37 12 12 12 42 42 42 43 43 43 4 4 21 21 4 4 20 20 19 19 50 50 19 19 51 51 20 20 52 52 21 21 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">14 14 14 15 15 15 13 13 13 17 17 17 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">9 38 39 10 40 41 11 17 37 13 44 45 20 21 8 25 26 8 25 26 14 29 30 14 29 30 15 31 32 15 31 32 7 27 28 7 27 28 13 33 34 13 33 34 16 35 36 16 35 36 6 27 28 6 27 28 6 27 28 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 3 17 37 3 17 37 3 17 37 18 42 43 18 42 43 18 42 43 4 44 45 4 44 45 4 44 45 46 47 48 46 47 48 46 47 48 22 50 22 50 23 51 23 51 24 52 24 52 24 53 24 53 1 23 1 23 1 22 1 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-58.2113 -177.9984 65.0087 58.31 -64.853 178.1512 68.9379 -55.4608 -172.3846 177.9257 -62.8446 59.0731 1.4789 -178.0716 -159.4316 -40.5513 77.6516 78.7305 -162.3892 -44.1864 177.7573 -60.247 58.4141 -59.3486 62.6471 -178.6918 -178.1768 59.8818 -58.8781 59.4601 -62.4813 178.7588 -78.8989 43.4697 161.7219 155.7154 -81.9159 36.3362 139.166 19.6285 -99.9025 -95.1887 145.2737 25.7427 -78.4194 44.6669 162.5222 156.0181 -80.8956 36.9597 169.875 45.4413 -71.1287 51.3429 -73.0908 170.3392 -64.9691 170.5971 54.0271 57.9528 171.6183 -63.5922 -65.9738 47.6918 172.4812 176.4275 -69.907 54.8825 -58.2 63.3233 -171.9066 65.6535 -172.8232 -48.0531 -176.6653 -55.1419 69.6282 164.9553 -72.107 51.9911 -74.381 48.5567 172.6549 40.8797 163.8174 -72.0844 -176.7786 -54.6403 60.8842 58.6293 -179.2325 -63.7079 -57.8555 64.2828 179.8073 68.3513 -48.5015 -174.2782 -54.062 -170.9148 63.3086 -179.1921 63.955 -61.8216 -60.0833 60.4519 -179.8893 178.2754 -61.1894 58.4694 62.288 -177.1768 -57.518 -179.5789 0.7095 -0.0686 -179.7802 179.7221 -0.7581 0.1533 179.6732 0.0836 -179.8932 179.8012 -0.1757 -0.2492 179.6724 -179.7587 0.1629 179.8578 -0.1899 -0.1654 179.7869 -179.7728 0.2748 0.3053 -179.6471</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 21321 NPrTT= 105701 LenC2= 18181 LenP2D= 55101.</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= 306 RedAO= T EigKep= 6.60D-04 NBF= 306</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 300</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="153">0.00218 0.00227 0.00272 0.00364 0.00390 0.00433 0.00559 0.00587 0.00633 0.00719 0.00829 0.00899 0.01007 0.01177 0.01754 0.01986 0.02002 0.02024 0.02067 0.02082 0.02091 0.02099 0.02113 0.02128 0.02134 0.02165 0.03076 0.03533 0.03904 0.03996 0.04110 0.04287 0.04569 0.04732 0.04764 0.04815 0.04937 0.05077 0.05336 0.05358 0.05398 0.05434 0.05451 0.05526 0.05536 0.05670 0.05851 0.06203 0.06233 0.06320 0.07525 0.08212 0.08551 0.08614 0.08873 0.08970 0.09026 0.09134 0.09253 0.09382 0.10729 0.10820 0.11611 0.11766 0.12037 0.12593 0.12749 0.12799 0.12916 0.13150 0.13275 0.15021 0.15790 0.15834 0.15994 0.16000 0.16002 0.16002 0.16008 0.16106 0.16249 0.16632 0.18204 0.18659 0.19328 0.19717 0.21142 0.21511 0.21780 0.21996 0.22113 0.22175 0.22989 0.23410 0.24274 0.24637 0.25002 0.25378 0.26600 0.27565 0.27630 0.28263 0.28433 0.28745 0.28935 0.29798 0.30100 0.31394 0.31498 0.31921 0.32016 0.32232 0.32323 0.32371 0.32401 0.32445 0.32460 0.32502 0.32530 0.32586 0.32593 0.32668 0.32716 0.32776 0.32836 0.33096 0.33137 0.33208 0.33236 0.33259 0.33303 0.33417 0.33475 0.34072 0.34095 0.34123 0.34629 0.34658 0.35006 0.35325 0.36062 0.38114 0.38205 0.38864 0.41137 0.41415 0.42081 0.44753 0.45313 0.46057 0.47970 0.50736 0.51061</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.71923766D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00097328 0.00000057</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000027 0.000006 0.003433 0.000973</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">-7.703717e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">24 14 15 13 49 17 19 7 9 10 8 11 12 8 25 26 27 28 14 29 30 15 31 32 13 33 34 16 35 36 17 37 38 39 40 41 18 42 43 44 45 46 47 48 20 21 22 50 23 51 24 52 24 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.8253 1.4731 1.4717 1.4705 0.9928 1.4815 1.4022 1.4828 1.4878 1.4861 1.4858 1.4826 1.4868 1.5453 1.1066 1.1198 1.1155 1.1048 1.537 1.1193 1.1068 1.5377 1.1203 1.1055 1.5504 1.1052 1.1136 1.5441 1.1192 1.1072 1.5316 1.105 1.1026 1.1116 1.1117 1.1027 1.5441 1.107 1.108 1.1071 1.1066 1.1066 1.1065 1.1049 1.4171 1.4178 1.4142 1.0931 1.4085 1.0942 1.4057 1.0938 1.4108 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">14 13 17 7 7 9 8 8 11 5 5 5 8 8 25 6 6 6 7 7 27 5 5 5 14 14 29 5 5 5 15 15 31 6 6 6 13 13 33 6 6 6 16 16 35 3 3 3 11 11 17 2 2 2 9 9 38 2 2 2 10 10 40 12 12 12 18 18 42 4 4 4 13 13 44 16 16 16 46 46 47 4 4 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">15 49 19 9 10 10 11 12 12 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 13 33 34 33 34 34 16 35 36 35 36 36 11 17 37 17 37 37 9 38 39 38 39 39 10 40 41 40 41 41 18 42 43 42 43 43 13 44 45 44 45 45 46 47 48 47 48 48 20 21 21 22 50 50 23 51 51 24 52 52 24 53 53 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">109.4488 107.1393 118.2471 112.2357 112.9573 109.8772 113.7294 113.8313 113.4872 112.4993 107.6674 112.2934 108.8284 108.594 106.7459 111.6359 112.3889 107.772 108.4466 109.6625 106.8015 110.0369 111.6157 108.8808 108.9236 109.5409 107.7978 110.2087 111.1212 109.6239 109.161 108.7881 107.8763 112.0531 109.21 112.572 108.193 107.569 107.0322 113.1144 111.4469 108.1229 109.3532 108.3933 106.1179 110.6666 110.9222 104.5785 112.5371 109.6476 108.148 111.1235 105.5091 109.6228 111.2017 109.5751 109.7337 111.3206 109.7087 105.4888 109.4258 111.1443 109.684 112.2214 108.4277 109.7697 110.45 109.4732 106.3223 105.7116 109.2148 110.3298 110.669 109.6309 111.1462 111.2007 111.2062 111.2105 107.5896 107.7453 107.712 124.1949 115.5838 120.2207 119.6317 121.3149 119.0532 120.1332 119.13 120.7361 119.4394 120.168 120.3925 119.0675 120.4571 120.4752 119.3231 119.1695 121.5074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">15 15 15 14 14 14 49 49 49 19 19 19 17 17 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 5 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 3 3 3 11 11 11 37 37 37 12 12 12 42 42 42 43 43 43 4 4 21 21 4 4 20 20 19 19 50 50 19 19 51 51 20 20 52 52 21 21 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">14 14 14 15 15 15 13 13 13 17 17 17 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">9 38 39 10 40 41 11 17 37 13 44 45 20 21 8 25 26 8 25 26 14 29 30 14 29 30 15 31 32 15 31 32 7 27 28 7 27 28 13 33 34 13 33 34 16 35 36 16 35 36 6 27 28 6 27 28 6 27 28 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 3 17 37 3 17 37 3 17 37 18 42 43 18 42 43 18 42 43 4 44 45 4 44 45 4 44 45 46 47 48 46 47 48 46 47 48 22 50 22 50 23 51 23 51 24 52 24 52 24 53 24 53 1 23 1 23 1 22 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-58.1126 -178.7472 63.1569 57.7815 -63.4871 178.4432 76.0932 -49.552 -165.9103 -178.9798 -59.8793 62.5691 -1.7524 178.5524 -161.8452 -41.9415 75.2783 73.2587 -166.8377 -49.6178 175.9594 -62.9881 55.893 -57.4651 63.5874 -177.5315 -176.7063 62.1534 -56.9965 57.126 -64.0144 176.8357 -79.5596 42.5508 159.959 148.3661 -89.5235 27.8847 142.8625 23.0027 -95.7316 -84.8967 155.2436 36.5092 -77.7371 45.9597 162.2175 150.0715 -86.2317 30.0261 175.0745 50.7235 -65.5569 55.8457 -68.5054 175.2142 -59.9965 175.6524 59.372 58.5322 175.747 -62.7652 -64.1207 53.0941 174.5818 178.1981 -64.5872 56.9006 -57.8987 63.5349 -175.177 64.4047 -174.1616 -52.8736 -178.1135 -56.6799 64.6082 172.5239 -62.7437 57.6693 -67.0238 57.7087 178.1216 48.283 173.0155 -66.5716 178.6545 -59.0734 56.6827 53.8148 176.0868 -68.157 -61.4548 60.8173 176.5734 58.4406 -59.6928 177.3561 -66.1514 175.7152 52.7641 172.5759 54.4425 -68.5086 -60.2225 59.657 179.698 178.6613 -61.4591 58.5819 61.918 -178.2025 -58.1614 -179.6703 0.1944 0.0115 179.8763 179.6915 -0.6195 -0.0167 179.6723 0.0323 179.9788 -179.8355 0.111 -0.0219 179.8327 -179.7058 0.1488 179.9053 -0.0726 -0.0411 179.981 -179.9107 0.0672 0.2348</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="4.394344"
                                 y3="-4.178323"
                                 z3="-0.148171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.922087"
                                 y3="2.909687"
                                 z3="0.255687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.632751"
                                 y3="-1.768094"
                                 z3="-1.730748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.882693"
                                 y3="-1.809302"
                                 z3="-0.987557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.235106"
                                 y3="1.994701"
                                 z3="-0.097651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.449206"
                                 y3="1.208126"
                                 z3="0.108922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.012082"
                                 y3="1.209463"
                                 z3="0.267932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.233497"
                                 y3="2.076041"
                                 z3="-0.01963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.401545"
                                 y3="1.075024"
                                 z3="-0.317773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.579437"
                                 y3="2.994737"
                                 z3="0.967041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.654509"
                                 y3="0.363873"
                                 z3="-1.107736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.675594"
                                 y3="2.011817"
                                 z3="0.428029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.091352"
                                 y3="-1.03785"
                                 z3="-0.627247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.614849"
                                 y3="1.915831"
                                 z3="-0.744109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.810442"
                                 y3="3.792875"
                                 z3="0.508763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.666868"
                                 y3="2.368249"
                                 z3="1.925544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.94195"
                                 y3="-1.828232"
                                 z3="0.021117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.933967"
                                 y3="3.119579"
                                 z3="2.320805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.315832"
                                 y3="-2.408599"
                                 z3="-0.683474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.613454"
                                 y3="-3.073067"
                                 z3="0.513521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.26312"
                                 y3="-2.281218"
                                 z3="-1.724394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.888783"
                                 y3="-3.625051"
                                 z3="0.673548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.525545"
                                 y3="-2.835608"
                                 z3="-1.553233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.823945"
                                 y3="-3.498949"
                                 z3="-0.353907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.025145"
                                 y3="0.288899"
                                 z3="-0.361842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.000109"
                                 y3="0.864535"
                                 z3="1.322658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.138788"
                                 y3="2.559102"
                                 z3="-1.016496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.295496"
                                 y3="2.901796"
                                 z3="0.721956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.657326"
                                 y3="0.47606"
                                 z3="0.582829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.137049"
                                 y3="0.357825"
                                 z3="-1.124798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.782547"
                                 y3="2.524355"
                                 z3="1.953263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.715503"
                                 y3="3.678926"
                                 z3="1.100102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.714202"
                                 y3="0.275322"
                                 z3="-1.698386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.417527"
                                 y3="0.759807"
                                 z3="-1.811037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.762212"
                                 y3="2.931771"
                                 z3="-0.187942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.576865"
                                 y3="1.399988"
                                 z3="0.203557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.955689"
                                 y3="-0.980969"
                                 z3="0.078018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.543974"
                                 y3="1.320837"
                                 z3="-0.779215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.443068"
                                 y3="2.421858"
                                 z3="-1.710348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.602006"
                                 y3="4.377286"
                                 z3="-0.404696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.204632"
                                 y3="4.448116"
                                 z3="1.304504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.566067"
                                 y3="1.441442"
                                 z3="2.525216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.772754"
                                 y3="2.975699"
                                 z3="2.168182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.221871"
                                 y3="-2.877403"
                                 z3="0.212427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.578341"
                                 y3="-1.327895"
                                 z3="0.936566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.043087"
                                 y3="4.057108"
                                 z3="1.763694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.835034"
                                 y3="2.522447"
                                 z3="2.138363">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.924246"
                                 y3="3.373885"
                                 z3="3.387309">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.927022"
                                 y3="-1.991893"
                                 z3="-2.377504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.118834"
                                 y3="-3.171364"
                                 z3="1.308898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.98763"
                                 y3="-1.761416"
                                 z3="-2.639901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.147052"
                                 y3="-4.149566"
                                 z3="1.59506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.2772"
                                 y3="-2.758668"
                                 z3="-2.340716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                        </bondArray>
                        <formula concise="C18H29ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.65719999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H29ClN2O3/c1-2-7-21(9-8-20-10-12-23-13-11-20)14-17(22)15-24-18-5-3-16(19)4-6-18/h3-6,17,22H,2,7-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,22,23,20,21,12,7,8,9,10,14,15,11,17,24,13,19,1,5,6,3,2,4/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClOOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s3s11;s2s9;s2s10;s12;s4s13;s16;s4;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2271990 0.1314485 0.0919689</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-13.99164 -9.97705 -9.96035 -9.95854 -9.95632 -9.93326 -9.93116 -9.92465 -9.92373 -9.92156 -9.91854 -9.91783 -9.91771 -9.91698 -9.91491 -9.91372 -9.91264 -9.89068 -9.88093 -9.18773 -7.01301 -6.99954 -6.99911 -0.99820 -0.94105 -0.94039 -0.83975 -0.83310 -0.82596 -0.77779 -0.71670 -0.70699 -0.70186 -0.69575 -0.67695 -0.65656 -0.62998 -0.61333 -0.58871 -0.58516 -0.57117 -0.55732 -0.53931 -0.53315 -0.51417 -0.50017 -0.49797 -0.46465 -0.45021 -0.44728 -0.44700 -0.43166 -0.43046 -0.42673 -0.41908 -0.41155 -0.41034 -0.40577 -0.40207 -0.40078 -0.38707 -0.38172 -0.36862 -0.36631 -0.36357 -0.35794 -0.35126 -0.34688 -0.34428 -0.34152 -0.33614 -0.33390 -0.32552 -0.31869 -0.31454 -0.31217 -0.30610 -0.30123 -0.29024 -0.28477 -0.27842 -0.27302 -0.27073 -0.26805 -0.24964 -0.24450 -0.22247 -0.20007 -0.19663 -0.17207 -0.16782</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.05607 -0.03853 0.02199 0.03267 0.05495 0.05993 0.07573 0.07907 0.08123 0.08456 0.08955 0.09330 0.09765 0.10178 0.10670 0.10965 0.11552 0.12101 0.12416 0.12905 0.13143 0.13319 0.13727 0.14282 0.14502 0.14631 0.15105 0.15643 0.15875 0.16192 0.16644 0.16902 0.17523 0.17923 0.18365 0.18885 0.19216 0.19320 0.19544 0.19802 0.19964 0.20497 0.20716 0.21237 0.21772 0.22050 0.22425 0.22830 0.23292 0.24034 0.24520 0.24995 0.25481 0.26299 0.27154 0.27735 0.28067 0.28856 0.29486 0.29936 0.30708 0.31290 0.31706 0.32012 0.32583 0.32881 0.33284 0.33831 0.33958 0.34610 0.35007 0.35629 0.35942 0.36770 0.36914 0.37463 0.37895 0.38294 0.38766 0.39600 0.39965 0.40624 0.41077 0.41279 0.42060 0.42738 0.42810 0.43683 0.44792 0.45218 0.45735 0.46566 0.47456 0.47830 0.48644 0.49658 0.50106 0.51582 0.51689 0.53278 0.53678 0.54688 0.55833 0.57188 0.59610 0.61361 0.61985 0.62955 0.63043 0.64868 0.66550 0.67199 0.68382 0.68786 0.70908 0.72415 0.75697 0.76073 0.76781 0.78543 0.78905 0.81287 0.83827 0.84886 0.85921 0.86641 0.87862 0.88280 0.89668 0.90474 0.90985 0.92460 0.93134 0.93544 0.94153 0.95380 0.95702 0.96720 0.98348 0.99412 1.00665 1.01360 1.01849 1.02749 1.04015 1.05092 1.06151 1.06600 1.07839 1.08745 1.09344 1.10117 1.10781 1.12063 1.12919 1.13797 1.14413 1.15498 1.16130 1.16513 1.17633 1.18488 1.19413 1.21792 1.22410 1.23533 1.28092 1.30300 1.32306 1.33781 1.36466 1.37817 1.42811 1.44709 1.46195 1.48566 1.50980 1.54163 1.60990 1.72804 1.76475 1.84250 5.87156 5.90523 5.90598 8.85097 22.26900 22.47458 22.48772 22.50357 22.51484 22.55720 22.56090 22.57105 22.59731 22.61358 22.61617 22.62339 22.64920 22.66874 22.67155 22.68112 22.69219 22.77326 31.54808 31.55631 41.52447 41.54076 41.57970 217.76659</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="306">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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">5PY</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">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</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">20  C  1S</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">21  C  1S</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">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4446</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-175.7348 -156.1055 -145.8378</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5017 -8.9318 -2.8279</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.5088 3.1206 13.3882 -6.5017 -8.9318 -2.8279</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-122.9717 113.7043 9.6789 -67.4703 37.7566 12.7358 -9.1416 9.7459 38.2765 8.1647</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8337.2053 -6494.2572 -1131.2089 759.3501 111.4714 1095.0420 -625.4806 323.1250 -540.1146 -2636.7288 -1487.8690 -1215.3235 -267.8015 122.1472 313.9886</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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                                 z3="0.351419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="3.955948"
                                 y3="3.427643"
                                 z3="0.321345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-3.521689"
                                 y3="-1.660414"
                                 z3="-2.140502">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-0.914746"
                                 y3="-1.945098"
                                 z3="-1.123557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="1.317639"
                                 y3="2.305848"
                                 z3="-0.189827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
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                                 y3="1.268546"
                                 z3="-0.019315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 y3="1.523302"
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                           </atom>
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                                 z3="0.913038">
                              <property dictRef="g:atomicType">
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                                 z3="-1.244966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.575321"
                                 y3="1.911755"
                                 z3="0.547046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.096961"
                                 y3="-0.962716"
                                 z3="-0.91771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.720429"
                                 y3="2.471733"
                                 z3="-0.774402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.727769"
                                 y3="4.199043"
                                 z3="0.571129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.51159"
                                 y3="2.083233"
                                 z3="2.080309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.033523"
                                 y3="-1.770932"
                                 z3="-0.168189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.768134"
                                 y3="2.782698"
                                 z3="2.642393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.20574"
                                 y3="-2.67794"
                                 z3="-0.706883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.355899"
                                 y3="-3.236678"
                                 z3="0.58669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.22843"
                                 y3="-2.836705"
                                 z3="-1.675917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.532116"
                                 y3="-3.953787"
                                 z3="0.906367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.39988"
                                 y3="-3.55092"
                                 z3="-1.357155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.536946"
                                 y3="-4.101331"
                                 z3="-0.065441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.187961"
                                 y3="0.604828"
                                 z3="-0.68949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.152631"
                                 y3="0.966604"
                                 z3="1.059943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.173471"
                                 y3="2.714569"
                                 z3="-1.121442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.296717"
                                 y3="2.96109"
                                 z3="0.639623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.839419"
                                 y3="0.900583"
                                 z3="0.444655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.382542"
                                 y3="0.839145"
                                 z3="-1.293892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.761216"
                                 y3="2.746372"
                                 z3="1.877247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.642059"
                                 y3="3.89305"
                                 z3="1.058577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.700455"
                                 y3="0.411336"
                                 z3="-1.843426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.40197"
                                 y3="0.944978"
                                 z3="-1.894487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.772282"
                                 y3="2.905116"
                                 z3="0.070625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.447694"
                                 y3="1.27527"
                                 z3="0.302651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.005466"
                                 y3="-0.923692"
                                 z3="-0.289936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.666448"
                                 y3="1.917401"
                                 z3="-0.890492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.492777"
                                 y3="3.025907"
                                 z3="-1.710793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.475856"
                                 y3="4.804005"
                                 z3="-0.326893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.966607"
                                 y3="4.868003"
                                 z3="1.414593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.387439"
                                 y3="1.083607"
                                 z3="2.53935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.610327"
                                 y3="2.666159"
                                 z3="2.355067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.42746"
                                 y3="-2.765506"
                                 z3="0.116784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.695284"
                                 y3="-1.205769"
                                 z3="0.721032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.890977"
                                 y3="3.793503"
                                 z3="2.209196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.684052"
                                 y3="2.206382"
                                 z3="2.411517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.70748"
                                 y3="2.891896"
                                 z3="3.740197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.698025"
                                 y3="-1.921574"
                                 z3="-2.629432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.420238"
                                 y3="-3.123478"
                                 z3="1.348045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.091491"
                                 y3="-2.402508"
                                 z3="-2.670873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.65734"
                                 y3="-4.388414"
                                 z3="1.902232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.190947"
                                 y3="-3.678942"
                                 z3="-2.101454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                        </bondArray>
                        <formula concise="C18H29ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.65719999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H29ClN2O3/c1-2-7-21(9-8-20-10-12-23-13-11-20)14-17(22)15-24-18-5-3-16(19)4-6-18/h3-6,17,22H,2,7-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,22,23,20,21,12,7,8,9,10,14,15,11,17,24,13,19,1,5,6,3,2,4/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClOOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s3s11;s2s9;s2s10;s12;s4s13;s16;s4;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1907984 0.1246285 0.0857913</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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 21321 NPrTT= 105701 LenC2= 17892 LenP2D= 53748.</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= 306 RedAO= T EigKep= 7.36D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53.</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">-1496.61114369378</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1496.73313631006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121992616273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.00351782781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270381517755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.00729593591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003778108103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01740206261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010106126692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01754260813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140545527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01757083194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028223811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01757632597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005494022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01769790829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121582327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01770350099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005592699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01770251059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000990402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01770369029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001179700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01770371836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01770371876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01770371882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.01770371887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-1497.01770372</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">1.491338860447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.138453866490e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.836073193321e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      303236 IEndB=      303236 NGot=   939524096 MDV=   939331443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331443 LenY=   939237366</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.70130738e-01 3.02079225e-01 2.76832279e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043796252 -0.019048260 0.005721190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016925336 0.001582737 0.009623051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017423653 -0.017700673 -0.018574723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012428137 0.002673441 -0.004315877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003816120 -0.014353060 0.012732299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003263879 0.016730892 -0.015630548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002244410 0.009475102 -0.015754646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003186584 -0.007570505 0.010130933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454295 0.004241446 -0.011751363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005869615 0.007540371 -0.010250631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004815960 -0.001659771 0.010321075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005937309 -0.011598726 0.009579250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002416596 0.002389125 0.008610862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005532390 -0.009861253 0.000827090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000196739 0.004306468 0.009313240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000417731 -0.001162249 -0.000046320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003249983 0.008947259 0.001982484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002163328 0.003647210 0.006034876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004667348 0.002521038 -0.012054642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005046549 0.000333978 0.002753814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001247692 -0.001925417 0.002138262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001145996 -0.003032924 0.005890195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006111193 0.000363989 -0.006125992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022073073 0.009469219 -0.002801888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001576689 0.008646068 0.002051750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000977162 0.001075345 0.004584418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000625120 -0.002101478 -0.002018918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001197595 -0.004091306 -0.002009689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000384952 -0.000000468 0.004092858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000753045 0.002941796 0.002459677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001873060 -0.004127548 0.001892163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002711817 -0.000504635 -0.000511286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004294568 0.000067466 0.005079188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002632123 0.000794048 0.003023491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001455075 0.003076790 -0.002795661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003335862 0.000224211 0.001239926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009298376 0.004101132 -0.001592194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002967150 -0.004258029 -0.005498605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003402330 -0.001660596 -0.005572601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005539710 0.003143226 -0.002133927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006400126 0.003898553 0.000195063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000710014 -0.000338084 -0.003062661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754428 0.000766333 -0.000754396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004370780 -0.000985402 0.002459801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002540941 0.000051931 0.002119999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000250087 0.005665544 -0.003974821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004824213 -0.004235308 -0.001696010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000480302 0.001804910 0.005894119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005998943 -0.000606276 -0.002957793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003461060 -0.000192916 0.003423437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001672573 0.001650933 -0.002564257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001101997 -0.000985587 0.001294662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001851442 -0.000130091 -0.001019725</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043796252</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007217642</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">-1497.03732506677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733855540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013488629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733838368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000171718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733866322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733866576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733866917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733866930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733866929</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">-1497.03733867</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.490572305820e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.006202465062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.770279354772e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      303236 IEndB=      303236 NGot=   939524096 MDV=   939331443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331443 LenY=   939237366</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="306">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306</array>
                     <array dataType="xsd:string" dictRef="x:label" size="306">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="306">-100.703763 -18.808985 -18.760357 -18.755699 -13.994738 -13.993372 -9.982774 -9.968971 -9.960964 -9.959196 -9.937565 -9.936208 -9.930206 -9.929967 -9.926643 -9.924522 -9.923086 -9.922210 -9.921053 -9.920576 -9.919516 -9.917514 -9.896707 -9.888940 -9.182767 -7.008557 -6.994722 -6.994514 -0.984562 -0.929363 -0.929243 -0.845901 -0.833713 -0.813461 -0.765452 -0.717126 -0.707044 -0.700323 -0.696537 -0.681364 -0.662457 -0.632371 -0.621192 -0.588270 -0.583937 -0.573167 -0.557173 -0.541858 -0.534991 -0.512902 -0.500929 -0.495550 -0.460242 -0.451528 -0.445559 -0.443496 -0.434864 -0.430773 -0.424242 -0.418565 -0.414851 -0.412329 -0.408887 -0.403885 -0.397891 -0.388524 -0.381210 -0.371384 -0.364913 -0.364192 -0.355164 -0.352863 -0.346748 -0.346257 -0.341506 -0.338676 -0.333358 -0.324435 -0.317989 -0.314327 -0.312191 -0.310116 -0.301769 -0.297906 -0.290481 -0.286713 -0.277460 -0.270339 -0.267477 -0.253881 -0.247684 -0.225561 -0.204767 -0.200520 -0.169719 -0.167920 -0.058924 -0.043021 -0.016729 0.019515 0.050386 0.061193 0.071972 0.074156 0.078739 0.082105 0.086616 0.090905 0.094083 0.096909 0.103613 0.105770 0.111019 0.117423 0.121161 0.125497 0.131138 0.134218 0.136214 0.138707 0.141524 0.144719 0.146432 0.149044 0.154589 0.155427 0.160837 0.165294 0.172183 0.173517 0.177904 0.181951 0.185803 0.186590 0.190052 0.191417 0.195334 0.199497 0.201293 0.209506 0.210196 0.212869 0.218170 0.218814 0.227695 0.234100 0.238051 0.244653 0.247604 0.258983 0.261168 0.272327 0.274814 0.281078 0.287301 0.295422 0.303485 0.306213 0.313061 0.315003 0.317199 0.327187 0.330200 0.337662 0.338824 0.341679 0.347784 0.349947 0.358034 0.362130 0.366262 0.369302 0.374715 0.376275 0.381123 0.384787 0.391124 0.398288 0.402112 0.402572 0.408539 0.412198 0.421616 0.426765 0.430135 0.431581 0.443500 0.444685 0.454914 0.464520 0.470259 0.480653 0.484172 0.492618 0.503028 0.514890 0.524989 0.538530 0.543163 0.553687 0.583934 0.600982 0.608388 0.614918 0.618828 0.636296 0.646824 0.666730 0.671118 0.685827 0.687904 0.723017 0.745217 0.757972 0.765254 0.774903 0.783643 0.798286 0.833142 0.849132 0.852581 0.855217 0.861080 0.871777 0.891093 0.904294 0.908261 0.919630 0.926520 0.932998 0.934136 0.943413 0.952539 0.963171 0.977226 0.979968 0.998506 1.001053 1.006828 1.016934 1.022935 1.031301 1.047681 1.053444 1.068742 1.072178 1.080873 1.088720 1.095907 1.104209 1.117953 1.123002 1.128545 1.133921 1.136777 1.148314 1.164740 1.178648 1.184933 1.202664 1.205170 1.217753 1.237297 1.254816 1.283161 1.322768 1.334172 1.356169 1.370130 1.413553 1.431186 1.469783 1.494042 1.533902 1.596084 1.709918 1.732684 1.820903 5.874117 5.904880 5.909092 8.801405 22.250532 22.466060 22.480032 22.494987 22.507815 22.552278 22.553883 22.562651 22.589591 22.605260 22.608636 22.617002 22.642552 22.654895 22.660378 22.669777 22.673266 22.754768 31.542581 31.550870 41.513611 41.525733 41.564031 217.702602</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="306">137.016909 29.116116 29.118432 29.118335 22.049448 22.049412 15.957134 15.956651 15.957619 15.958600 15.958484 15.958434 15.954850 15.955302 15.954812 15.954708 15.958593 15.957230 15.957288 15.957696 15.957444 15.957377 15.958262 15.957803 21.398101 20.479081 20.497633 20.497510 2.504155 2.531193 2.393409 1.740742 1.820439 1.875567 2.326477 1.662517 1.481542 1.617660 1.501903 1.663141 1.902939 1.627139 1.579516 1.566047 1.553021 1.544949 1.637120 1.476026 1.470047 1.337103 1.323946 1.432496 1.410026 1.186567 1.362276 1.396752 1.257431 1.260857 1.335751 1.364784 1.146345 1.400078 1.230255 1.194868 1.197859 1.363450 1.214740 1.426237 1.229474 1.144556 1.498490 1.379714 1.374391 1.533738 1.400210 1.517394 1.350286 1.324934 1.422433 1.326789 1.259916 1.439456 1.826724 1.429860 1.268545 1.330954 1.941791 2.382224 2.059255 2.027104 1.151936 2.264048 1.874333 2.231173 1.657573 1.752216 1.381052 1.705453 2.653649 1.930552 1.902362 1.588512 1.178482 1.193085 1.217035 1.444404 1.558374 1.542754 1.328238 1.317764 1.338921 1.347640 1.441758 1.214090 1.245550 1.499724 1.332225 1.325785 1.290934 1.538971 1.354249 1.429504 1.453192 1.286339 1.388062 1.313994 1.359388 1.380395 1.301238 1.289236 1.197567 1.536977 1.192610 1.533246 1.391234 1.224486 1.386181 1.252388 1.421434 1.581051 1.258141 1.550442 1.521859 1.644122 1.673190 1.745178 1.624109 1.410012 1.623351 1.609025 1.624595 1.329359 1.312239 1.470312 1.523421 1.590090 1.495146 1.419207 1.574115 1.668782 1.701000 1.602905 1.737750 1.706926 1.873794 1.848853 1.826467 1.636346 1.733293 1.638756 1.967289 1.575863 1.954656 1.781109 1.974377 2.000183 1.985802 1.974847 2.089867 2.210980 2.068310 2.301704 2.161743 1.901931 2.067630 2.138825 2.215451 1.979437 2.253464 1.980006 2.075339 1.883326 2.103239 1.987356 2.140687 2.564239 1.988833 1.969363 2.115921 2.151562 2.349451 2.741155 2.021133 2.141157 2.659163 2.238926 2.267673 2.054112 2.262394 3.195453 2.436893 2.661509 2.524833 2.579291 2.540404 2.497449 2.838051 2.800199 2.678553 2.758259 2.721524 2.813249 2.985023 2.729444 2.819172 2.784753 2.865209 2.874157 2.996539 2.895783 2.912572 2.995515 2.980653 2.949715 2.931280 2.824663 3.024514 2.953950 2.946759 2.829153 2.734180 2.851290 2.724231 2.666971 2.894506 2.742737 2.887703 2.726521 2.711342 2.968658 2.699920 2.631979 2.698800 2.767659 2.698991 2.782868 2.649939 2.725797 2.811016 2.643172 2.794634 2.613937 2.869405 2.763947 2.966682 2.769871 2.769458 3.169884 2.835346 3.132999 2.980505 3.043600 3.023600 3.992464 3.681473 5.164428 4.818061 5.452851 16.519403 16.516537 16.579260 34.857855 57.407564 57.402527 57.410729 57.405431 57.409001 57.410038 57.408860 57.407211 57.394510 57.393414 57.384619 57.397663 57.378603 57.388519 57.380001 57.387429 57.394803 57.382709 80.071843 80.071323 105.848655 105.847482 105.840385 561.913812</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.490572305820D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7488.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T22:33:59.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="306">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="306">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="306">0.74381 1.22406 0.97422 1.01012 1.08564 0.92517 1.78644 1.79960 1.80309 0.22812 0.22767 0.22704 0.72197 0.88255 0.93073 0.59558 0.89766 0.94952 1.13234 0.85942 0.94551 0.88277 1.13375 1.10398 1.19601 0.35796 0.26623 0.35728 1.13227 0.85954 0.94130 0.89772 1.15075 1.26240 1.05405 0.38525 0.46905 0.27536 1.13224 0.85941 0.93461 0.91810 1.01693 1.26447 1.17850 0.19642 0.44006 0.36857 1.15953 0.83073 0.83746 0.79236 0.90087 0.96105 1.10949 0.08979 0.13855 0.29129 1.15949 0.83076 0.83283 0.80190 0.90030 1.01038 1.07157 0.05240 0.20429 0.25714 1.17436 0.81405 0.73268 0.64534 0.80787 0.88304 0.93285 0.02811 0.12435 0.22939 1.17436 0.81411 0.73367 0.63973 0.81204 0.86830 0.94089 0.03836 0.13496 0.23138 1.17433 0.81414 0.73316 0.62156 0.83070 0.86666 0.93603 0.05454 0.11439 0.20335 1.17433 0.81417 0.73373 0.61585 0.91155 0.86725 0.85650 0.10310 0.11522 0.13725 1.17434 0.81413 0.73155 0.66465 0.95316 0.84310 0.83594 0.20805 0.07985 0.14251 1.17438 0.81417 0.73499 0.62819 0.83049 0.89536 0.89224 0.10656 0.16295 0.10195 1.17446 0.81392 0.74798 0.55052 0.90107 0.84488 0.79822 0.19012 0.00797 0.09501 1.17438 0.81413 0.74614 0.60280 0.93129 0.83098 0.83709 0.15681 0.11053 0.12498 1.17438 0.81415 0.74652 0.60311 0.79894 0.84553 0.95503 0.08242 0.11620 0.19690 1.17429 0.81424 0.72726 0.59224 0.88458 0.91190 0.86435 0.12084 0.16694 0.10265 1.17440 0.81407 0.74837 0.63570 0.79513 0.96308 0.83781 0.06570 0.18777 0.12088 1.17422 0.81436 0.72521 0.67575 0.88859 0.91200 0.92159 0.15962 0.20218 0.22487 1.17440 0.81402 0.77835 0.26440 0.79467 0.82560 0.93891 -0.07237 0.13093 -0.08094 1.17428 0.81413 0.74787 0.51238 0.92387 0.83126 0.90371 0.08134 0.20439 0.15690 1.17432 0.81408 0.75050 0.53749 0.90223 0.82983 0.90963 0.06604 0.23471 0.18633 1.17435 0.81403 0.75074 0.52958 0.89770 0.81862 0.91180 -0.01568 0.20758 0.10247 1.17436 0.81408 0.75386 0.50040 0.92448 0.80496 0.89892 0.10120 0.14420 0.06606 1.17434 0.81402 0.75075 0.61510 0.81023 0.85698 0.94143 -0.02317 0.18250 0.05699 0.51316 0.24242 0.51356 0.29261 0.51232 0.26904 0.51751 0.27744 0.51212 0.29013 0.51328 0.25995 0.51191 0.29249 0.51425 0.28664 0.51016 0.25518 0.51254 0.25164 0.51565 0.29113 0.51481 0.27985 0.51244 0.25955 0.51583 0.27091 0.51580 0.29262 0.51553 0.29022 0.51610 0.27233 0.51182 0.27612 0.51627 0.28802 0.51407 0.24486 0.51117 0.25491 0.51465 0.27353 0.51457 0.27242 0.51465 0.26270 0.48785 0.16749 0.51812 0.21726 0.51397 0.21836 0.51328 0.23330 0.51343 0.22923</matrix>
                  </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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cl O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.013006 -0.235265 -0.427679 -0.309315 -0.111123 -0.121061 -0.372037 -0.387786 -0.348860 -0.328957 -0.447275 -0.341271 -0.124152 -0.329129 -0.333177 -0.359292 -0.342920 -0.698397 0.432032 -0.350120 -0.405157 -0.191191 -0.182527 -0.179169 0.244420 0.193824 0.218641 0.205051 0.197753 0.226764 0.195598 0.199115 0.234659 0.235824 0.193226 0.205345 0.228015 0.213262 0.191585 0.194246 0.211574 0.212059 0.195704 0.241069 0.233923 0.211820 0.213007 0.222651 0.344659 0.264626 0.267666 0.253412 0.257337</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                        id="a38"
                        x3="4.66644793"
                        y3="1.91740054"
                        z3="-0.89049202"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.4927772"
                        y3="3.02590724"
                        z3="-1.71079285"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.47585589"
                        y3="4.80400501"
                        z3="-0.32689271"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.96660683"
                        y3="4.86800349"
                        z3="1.41459312"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.3874388"
                        y3="1.08360678"
                        z3="2.53935046"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.61032674"
                        y3="2.66615853"
                        z3="2.35506744"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.42746"
                        y3="-2.76550574"
                        z3="0.11678441"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.69528437"
                        y3="-1.20576863"
                        z3="0.72103231"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.89097738"
                        y3="3.79350298"
                        z3="2.20919567"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.68405249"
                        y3="2.20638157"
                        z3="2.41151675"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.70747972"
                        y3="2.89189634"
                        z3="3.7401974"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.69802516"
                        y3="-1.92157359"
                        z3="-2.62943157"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.42023845"
                        y3="-3.12347765"
                        z3="1.34804541"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.09149147"
                        y3="-2.40250779"
                        z3="-2.67087333"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.65733983"
                        y3="-4.38841393"
                        z3="1.90223166"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.19094746"
                        y3="-3.67894202"
                        z3="-2.1014542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">327.65719999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H29ClN2O3/c1-2-7-21(9-8-20-10-12-23-13-11-20)14-17(22)15-24-18-5-3-16(19)4-6-18/h3-6,17,22H,2,7-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,22,23,20,21,12,7,8,9,10,14,15,11,17,24,13,19,1,5,6,3,2,4/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClOOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s3s11;s2s9;s2s10;s12;s4s13;s16;s4;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211278</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H29ClN2O3)]</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">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.05495"
                        y3="-5.02531"
                        z3="0.35142"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.95595"
                        y3="3.42764"
                        z3="0.32135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.52169"
                        y3="-1.66041"
                        z3="-2.1405"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.91475"
                        y3="-1.9451"
                        z3="-1.12356"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.31764"
                        y3="2.30585"
                        z3="-0.18983"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.36041"
                        y3="1.26855"
                        z3="-0.01932"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1411"
                        y3="1.43364"
                        z3="0.0422"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.19697"
                        y3="2.18477"
                        z3="-0.1401"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.55767"
                        y3="1.5233"
                        z3="-0.4417"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54711"
                        y3="3.27517"
                        z3="0.91304"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.62715"
                        y3="0.47813"
                        z3="-1.24497"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.57532"
                        y3="1.91176"
                        z3="0.54705"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.09696"
                        y3="-0.96272"
                        z3="-0.91771"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.72043"
                        y3="2.47173"
                        z3="-0.7744"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.72777"
                        y3="4.19904"
                        z3="0.57113"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.51159"
                        y3="2.08323"
                        z3="2.08031"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.03352"
                        y3="-1.77093"
                        z3="-0.16819"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.76813"
                        y3="2.7827"
                        z3="2.64239"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.20574"
                        y3="-2.67794"
                        z3="-0.70688"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.3559"
                        y3="-3.23668"
                        z3="0.58669"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.22843"
                        y3="-2.83671"
                        z3="-1.67592"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.53212"
                        y3="-3.95379"
                        z3="0.90637"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.39988"
                        y3="-3.55092"
                        z3="-1.35716"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.53695"
                        y3="-4.10133"
                        z3="-0.06544"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.18796"
                        y3="0.60483"
                        z3="-0.68949"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.15263"
                        y3="0.9666"
                        z3="1.05994"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.17347"
                        y3="2.71457"
                        z3="-1.12144"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.29672"
                        y3="2.96109"
                        z3="0.63962"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.83942"
                        y3="0.90058"
                        z3="0.44466"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.38254"
                        y3="0.83915"
                        z3="-1.29389"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.76122"
                        y3="2.74637"
                        z3="1.87725"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.64206"
                        y3="3.89305"
                        z3="1.05858"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.70046"
                        y3="0.41134"
                        z3="-1.84343"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.40197"
                        y3="0.94498"
                        z3="-1.89449"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.77228"
                        y3="2.90512"
                        z3="0.07063"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.44769"
                        y3="1.27527"
                        z3="0.30265"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.00547"
                        y3="-0.92369"
                        z3="-0.28994"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.66645"
                        y3="1.9174"
                        z3="-0.89049"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.49278"
                        y3="3.02591"
                        z3="-1.71079"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.47586"
                        y3="4.80401"
                        z3="-0.32689"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.96661"
                        y3="4.8680"
                        z3="1.41459"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.38744"
                        y3="1.08361"
                        z3="2.53935"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.61033"
                        y3="2.66616"
                        z3="2.35507"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.42746"
                        y3="-2.76551"
                        z3="0.11678"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.69528"
                        y3="-1.20577"
                        z3="0.72103"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.89098"
                        y3="3.7935"
                        z3="2.2092"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.68405"
                        y3="2.20638"
                        z3="2.41152"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.70748"
                        y3="2.8919"
                        z3="3.7402"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.69803"
                        y3="-1.92157"
                        z3="-2.62943"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.42024"
                        y3="-3.12348"
                        z3="1.34805"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.09149"
                        y3="-2.40251"
                        z3="-2.67087"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.65734"
                        y3="-4.38841"
                        z3="1.90223"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.19095"
                        y3="-3.67894"
                        z3="-2.10145"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
               </bondArray>
               <formula concise="C18H29ClN2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">327.65719999999976</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/C18H29ClN2O3/c1-2-7-21(9-8-20-10-12-23-13-11-20)14-17(22)15-24-18-5-3-16(19)4-6-18/h3-6,17,22H,2,7-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,22,23,20,21,12,7,8,9,10,14,15,11,17,24,13,19,1,5,6,3,2,4/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClOOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s3s11;s2s9;s2s10;s12;s4s13;s16;s4;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s20;s21;s22;s23;/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-10891.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=000211278-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">000211278</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000395 0.000077 0.068663 0.023550</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">-3.710525e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2248.3134789568</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H29ClN2O3</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="Cl"
                                 id="a1"
                                 x3="6.129424"
                                 y3="0.01988"
                                 z3="1.113464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.395182"
                                 y3="5.265885"
                                 z3="-0.057897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.954321"
                                 y3="-3.896517"
                                 z3="-1.955744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.796642"
                                 y3="-1.987732"
                                 z3="-0.859368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.149164"
                                 y3="2.482572"
                                 z3="-0.464196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.705928"
                                 y3="-1.003576"
                                 z3="-0.226708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.254489"
                                 y3="1.039544"
                                 z3="-0.139541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.655523"
                                 y3="0.464908"
                                 z3="-0.447348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.264365"
                                 y3="2.930944"
                                 z3="-0.584179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.873644"
                                 y3="3.348509"
                                 z3="0.502152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.127587"
                                 y3="-1.794302"
                                 z3="-1.339541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.033597"
                                 y3="-1.498084"
                                 z3="0.224108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.361311"
                                 y3="-3.042196"
                                 z3="-0.830182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.314384"
                                 y3="4.404221"
                                 z3="-1.019118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.792433"
                                 y3="4.819513"
                                 z3="0.061753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.302982"
                                 y3="-1.232534"
                                 z3="1.721198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.156681"
                                 y3="-2.675887"
                                 z3="0.041931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.699562"
                                 y3="-1.724111"
                                 z3="2.159386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.018537"
                                 y3="-1.553317"
                                 z3="-0.326057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.390349"
                                 y3="-1.697819"
                                 z3="1.033701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.900795"
                                 y3="-0.930742"
                                 z3="-1.244834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.646819"
                                 y3="-1.217236"
                                 z3="1.469878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.152137"
                                 y3="-0.452089"
                                 z3="-0.810046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.509502"
                                 y3="-0.601603"
                                 z3="0.546494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.505634"
                                 y3="0.502047"
                                 z3="-0.751762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.008514"
                                 y3="0.826113"
                                 z3="0.931906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.93155"
                                 y3="0.747534"
                                 z3="-1.490515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.403331"
                                 y3="0.931822"
                                 z3="0.218512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.815921"
                                 y3="2.819167"
                                 z3="0.383328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.775967"
                                 y3="2.304365"
                                 z3="-1.339588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.445856"
                                 y3="3.249075"
                                 z3="1.532818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.936611"
                                 y3="3.047993"
                                 z3="0.545488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.419662"
                                 y3="-1.161883"
                                 z3="-1.905457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.899906"
                                 y3="-2.145361"
                                 z3="-2.060967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.862678"
                                 y3="-1.058316"
                                 z3="-0.385617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.071011"
                                 y3="-2.591005"
                                 z3="0.050896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.039887"
                                 y3="-3.675974"
                                 z3="-0.231128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.351265"
                                 y3="4.778532"
                                 z3="-1.041055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.144641"
                                 y3="4.511127"
                                 z3="-2.02591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.310145"
                                 y3="4.942355"
                                 z3="-0.914345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.25103"
                                 y3="5.485177"
                                 z3="0.811794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.513215"
                                 y3="-1.73379"
                                 z3="2.313139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.209836"
                                 y3="-0.148863"
                                 z3="1.932271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.321254"
                                 y3="-3.586962"
                                 z3="0.450704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.478241"
                                 y3="-1.995496"
                                 z3="0.853223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.500061"
                                 y3="-1.212977"
                                 z3="1.591566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.81216"
                                 y3="-2.811855"
                                 z3="1.99061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.872534"
                                 y3="-1.530913"
                                 z3="3.233412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.175767"
                                 y3="-3.458486"
                                 z3="-2.388943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.723343"
                                 y3="-2.173062"
                                 z3="1.757655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.59783"
                                 y3="-0.833386"
                                 z3="-2.29171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.942584"
                                 y3="-1.323861"
                                 z3="2.517486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.837953"
                                 y3="0.02657"
                                 z3="-1.514815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                        </bondArray>
                        <formula concise="C18H29ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.65719999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H29ClN2O3/c1-2-7-21(9-8-20-10-12-23-13-11-20)14-17(22)15-24-18-5-3-16(19)4-6-18/h3-6,17,22H,2,7-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,22,23,20,21,12,7,8,9,10,14,15,11,17,24,13,19,1,5,6,3,2,4/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClOOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s3s11;s2s9;s2s10;s12;s4s13;s16;s4;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1907984 0.1246285 0.0857913</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= 21321 NPrTT= 105701 LenC2= 17892 LenP2D= 53748.</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= 306 RedAO= T EigKep= 7.36D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 287 289 289 289 289 MxSgAt= 53 MxSgA2= 53.</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">-1496.65058954784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1496.76269483438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112105286546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.02232847950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259633645112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.02616202880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003833549303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03731257184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011150543045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03751913703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206565187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03754156852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022431494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03754727506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005706532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03732767007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000219604987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733245842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004788355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733144809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001010334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733270496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001256872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733272208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733272307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733272323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.03733272312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000113</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">-1497.03733272</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">1.490572346371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.006202812284e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.770279654233e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      303748 IEndB=      303748 NGot=   939524096 MDV=   939330931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330931 LenY=   939236854</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</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= 939523256 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.38D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 7.14D+01 2.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 5.00D-01 1.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 4.56D-04 3.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 8.14D-08 3.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 6.80D-12 2.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.90D-15 6.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.56D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 726 with 162 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 226.68 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">278.101 34.623 205.638 1.160 -1.793 196.302</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">427.770 66.472 307.903 15.433 -5.976 375.309</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">PT8729.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T23:11:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-100.70377 -18.80899 -18.76036 -18.75570 -13.99473 -13.99337 -9.98276 -9.96897 -9.96097 -9.95920 -9.93757 -9.93620 -9.93019 -9.92995 -9.92663 -9.92450 -9.92309 -9.92222 -9.92105 -9.92058 -9.91951 -9.91751 -9.89671 -9.88895 -9.18277 -7.00856 -6.99473 -6.99452 -0.98456 -0.92937 -0.92925 -0.84590 -0.83371 -0.81345 -0.76545 -0.71713 -0.70704 -0.70032 -0.69653 -0.68136 -0.66245 -0.63237 -0.62119 -0.58827 -0.58394 -0.57316 -0.55717 -0.54186 -0.53499 -0.51290 -0.50093 -0.49554 -0.46024 -0.45153 -0.44556 -0.44349 -0.43486 -0.43077 -0.42424 -0.41856 -0.41485 -0.41233 -0.40888 -0.40389 -0.39789 -0.38853 -0.38121 -0.37138 -0.36491 -0.36419 -0.35516 -0.35286 -0.34675 -0.34625 -0.34150 -0.33867 -0.33336 -0.32443 -0.31799 -0.31433 -0.31219 -0.31012 -0.30177 -0.29790 -0.29048 -0.28671 -0.27746 -0.27034 -0.26747 -0.25388 -0.24768 -0.22556 -0.20477 -0.20052 -0.16971 -0.16792</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.05891 -0.04302 -0.01672 0.01951 0.05040 0.06119 0.07197 0.07415 0.07873 0.08211 0.08661 0.09091 0.09409 0.09692 0.10362 0.10578 0.11103 0.11741 0.12116 0.12551 0.13115 0.13422 0.13622 0.13871 0.14153 0.14472 0.14644 0.14905 0.15460 0.15543 0.16083 0.16529 0.17219 0.17352 0.17791 0.18195 0.18581 0.18659 0.19006 0.19142 0.19534 0.19951 0.20130 0.20951 0.21021 0.21287 0.21818 0.21882 0.22769 0.23411 0.23805 0.24466 0.24763 0.25900 0.26120 0.27231 0.27481 0.28112 0.28732 0.29543 0.30349 0.30621 0.31309 0.31502 0.31722 0.32720 0.33022 0.33766 0.33883 0.34170 0.34784 0.34997 0.35805 0.36215 0.36628 0.36931 0.37472 0.37629 0.38116 0.38479 0.39113 0.39832 0.40213 0.40257 0.40857 0.41219 0.42168 0.42676 0.43014 0.43157 0.44350 0.44469 0.45491 0.46453 0.47028 0.48066 0.48416 0.49260 0.50302 0.51487 0.52497 0.53854 0.54316 0.55367 0.58393 0.60095 0.60837 0.61495 0.61882 0.63629 0.64681 0.66671 0.67110 0.68581 0.68789 0.72301 0.74520 0.75795 0.76524 0.77489 0.78360 0.79828 0.83313 0.84912 0.85255 0.85522 0.86108 0.87176 0.89109 0.90430 0.90826 0.91963 0.92652 0.93299 0.93414 0.94342 0.95255 0.96319 0.97723 0.97996 0.99852 1.00105 1.00682 1.01693 1.02294 1.03129 1.04767 1.05344 1.06877 1.07218 1.08089 1.08873 1.09591 1.10421 1.11795 1.12300 1.12855 1.13392 1.13677 1.14833 1.16474 1.17866 1.18495 1.20267 1.20519 1.21776 1.23733 1.25483 1.28317 1.32277 1.33419 1.35616 1.37014 1.41356 1.43119 1.46978 1.49403 1.53390 1.59609 1.70992 1.73268 1.82090 5.87412 5.90483 5.90908 8.80139 22.25055 22.46606 22.48003 22.49500 22.50782 22.55229 22.55389 22.56265 22.58959 22.60527 22.60864 22.61700 22.64255 22.65490 22.66038 22.66978 22.67328 22.75478 31.54258 31.55087 41.51361 41.52573 41.56403 217.70259</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cl O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.061690 -0.246142 -0.441129 -0.318440 -0.092721 -0.124030 -0.348909 -0.388756 -0.343411 -0.329101 -0.418406 -0.332071 -0.128703 -0.319399 -0.326158 -0.359584 -0.319858 -0.682249 0.410765 -0.326635 -0.383953 -0.200096 -0.185817 -0.122704 0.225327 0.182983 0.212834 0.208830 0.194609 0.211570 0.190285 0.201892 0.220889 0.232311 0.189625 0.202928 0.217995 0.214512 0.190914 0.191459 0.213533 0.205344 0.196353 0.235249 0.235289 0.209740 0.209215 0.221226 0.349172 0.258946 0.254443 0.254203 0.257520</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">Cl O O O N N 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">-0.061690 -0.246142 -0.091956 -0.318440 -0.092721 -0.124030 0.059402 0.032907 0.062767 0.063076 0.034794 0.060482 0.089292 0.086028 0.078835 0.042112 0.150680 -0.042068 0.410765 -0.067689 -0.129510 0.054107 0.071703 -0.122704</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.07961002e+00 -4.13317021e-01 2.62064530e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.78101367e+02 3.46231879e+01 2.05638266e+02 1.15960623e+00 -1.79305990e+00 1.96302444e+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">-8.0885 -2.1942 0.0003 0.0012 0.0014 5.4095 11.2015 12.4830 22.8726</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">9.9882 11.9604 22.7705 31.2905 35.7381 43.6277 58.8176 72.6897 75.7088 86.7235 99.1555 113.0338 145.6217 163.4843 184.7681 197.8059 222.0058 226.6513 232.9266 234.3581 264.7223 274.7969 312.7915 317.0024 331.5039 336.5946 350.1401 389.0747 410.0189 413.8362 416.4719 417.4548 439.7182 460.1646 467.7589 497.1588 505.4888 519.8124 554.7997 607.7153 623.5876 671.1216 693.4626 744.4254 764.1341 790.7939 801.6432 803.7160 810.1879 821.8181 835.8463 837.4004 843.9241 873.2342 898.3923 907.3877 915.2521 929.9939 943.8806 951.0827 986.5683 991.2732 997.5623 1027.9757 1034.8198 1046.4230 1052.1871 1056.2463 1067.0575 1071.4346 1084.8009 1089.4664 1103.5449 1109.3236 1109.5599 1121.5105 1127.6110 1136.1837 1159.7201 1173.6107 1191.8093 1194.7887 1215.4575 1221.2284 1235.8321 1239.3909 1253.0056 1256.6158 1267.3129 1272.3770 1289.0289 1291.3240 1292.5052 1297.6569 1311.6104 1326.9303 1329.3686 1337.0954 1347.7561 1351.9242 1365.7799 1369.0121 1371.2244 1372.8536 1375.3162 1380.2277 1391.4498 1397.8329 1403.9368 1442.8188 1445.9758 1449.2686 1452.2604 1459.0654 1467.1238 1470.5123 1475.3110 1477.1683 1478.3785 1478.8006 1484.5776 1489.7212 1585.4143 1603.6336 2855.9362 2858.8083 2864.4030 2875.0718 2907.3657 2927.2705 2952.8298 2956.5094 2974.7861 2981.9043 2982.6515 3010.6209 3018.1360 3024.3420 3034.4716 3036.4619 3036.7284 3047.7362 3053.6166 3056.1068 3071.2078 3077.4910 3079.1178 3082.6256 3155.8877 3159.5131 3176.1871 3179.8177 3539.5063</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">5.0933 7.9895 3.4712 3.8174 3.8552 4.6759 4.0029 2.4706 2.1954 4.3449 5.6303 4.1760 7.3164 5.0057 2.5411 3.0252 1.8555 1.8943 2.1283 1.8057 5.8694 2.6931 3.5495 3.2198 3.3743 3.0547 6.5322 2.0660 1.8594 1.5050 3.0971 2.7789 3.5334 3.8333 2.8564 2.7225 3.4604 3.8064 3.8456 1.9249 7.0375 5.0749 3.5640 1.1063 3.3329 1.3490 2.7817 1.5333 3.3241 1.5613 2.4320 2.6250 2.1463 1.2535 2.1657 2.1597 2.2606 1.4365 2.9358 1.3638 2.5692 3.6080 2.8139 2.1911 2.6478 2.2658 2.3558 2.2037 2.3392 2.6067 2.9406 2.5120 1.8377 1.8230 1.6430 2.1945 2.2000 2.6572 1.7545 1.1750 1.2132 1.6349 1.6559 2.2725 1.3484 1.3819 1.3087 1.3955 1.3685 1.3126 1.2595 1.1585 1.1722 1.2897 1.4684 1.3620 1.3095 1.2452 1.3346 1.3457 1.6815 1.3549 1.7965 1.3293 1.8409 1.4051 1.2182 1.4000 3.7437 1.0822 1.0860 1.1558 1.0967 1.0946 1.0713 1.0875 1.5139 1.1180 1.0881 1.2135 1.0846 1.0840 7.5303 6.5707 1.0706 1.0698 1.0705 1.0691 1.0696 1.0687 1.0664 1.0665 1.0357 1.0549 1.0611 1.0875 1.0878 1.0892 1.0902 1.0885 1.0981 1.0909 1.0961 1.1037 1.1010 1.0991 1.0961 1.0978 1.0885 1.0882 1.0967 1.0973 1.0654</array>
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      </module>
   </module>
</module>
