<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114665</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-3.43715"
                        y3="-1.27499"
                        z3="2.05033"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.23941"
                        y3="0.57364"
                        z3="-2.82962"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-5.15042"
                        y3="1.72241"
                        z3="-3.11729"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-6.32592"
                        y3="-0.10965"
                        z3="1.79561"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-7.1667"
                        y3="1.37457"
                        z3="-0.79101"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.70621"
                        y3="-0.70039"
                        z3="-0.20787"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.73715"
                        y3="-2.15182"
                        z3="-1.96512"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.50009"
                        y3="1.24551"
                        z3="-0.51699"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.75025"
                        y3="-0.52943"
                        z3="-1.96206"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.91183"
                        y3="-0.34274"
                        z3="-0.53134"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.62308"
                        y3="-2.71829"
                        z3="0.35143"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.39209"
                        y3="-1.69299"
                        z3="-0.79978"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.17526"
                        y3="-2.17273"
                        z3="1.7199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.09595"
                        y3="-3.12851"
                        z3="0.36397"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.12467"
                        y3="-3.29363"
                        z3="2.71059"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.10004"
                        y3="-1.58797"
                        z3="-1.12702"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.13104"
                        y3="0.04192"
                        z3="-1.08706"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.00648"
                        y3="-0.27509"
                        z3="-0.40763"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.75923"
                        y3="1.82914"
                        z3="-0.99113"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.90621"
                        y3="1.24149"
                        z3="-0.22078"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.91624"
                        y3="-0.44711"
                        z3="0.64771"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.37852"
                        y3="0.39759"
                        z3="-1.58507"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.67753"
                        y3="0.90687"
                        z3="-1.7018"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.21062"
                        y3="0.07669"
                        z3="0.52423"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.42332"
                        y3="1.9104"
                        z3="0.89741"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.46333"
                        y3="0.01839"
                        z3="-0.62381"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.5910"
                        y3="0.74874"
                        z3="-0.64713"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.50045"
                        y3="1.3629"
                        z3="1.60079"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.5382"
                        y3="-0.52513"
                        z3="0.08308"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.05935"
                        y3="0.14728"
                        z3="1.19396"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.00682"
                        y3="-3.62354"
                        z3="0.10735"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.89411"
                        y3="-2.09166"
                        z3="-1.74023"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.95448"
                        y3="-1.50521"
                        z3="2.13781"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.73109"
                        y3="-1.53995"
                        z3="1.60018"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.29051"
                        y3="-3.86525"
                        z3="1.1535"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.40734"
                        y3="-3.57976"
                        z3="-0.5860"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.7624"
                        y3="-2.27652"
                        z3="0.54998"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.51845"
                        y3="0.16957"
                        z3="0.26055"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.9494"
                        y3="-3.93019"
                        z3="2.36861"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.74613"
                        y3="-3.94004"
                        z3="2.87135"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.41209"
                        y3="-2.88684"
                        z3="3.68777"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.57919"
                        y3="2.90016"
                        z3="-0.77729"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.84667"
                        y3="1.66578"
                        z3="-2.08263"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.98704"
                        y3="2.85353"
                        z3="1.22271"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.0444"
                        y3="-0.50955"
                        z3="-1.4865"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.90319"
                        y3="1.88432"
                        z3="2.46751"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.97094"
                        y3="-1.47324"
                        z3="-0.23252"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.89929"
                        y3="-0.27636"
                        z3="1.74205"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 18 Cl 5 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">495.48329999999976</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/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17,26H,3,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,30,28,29,25,26,19,11,20,27,23,24,22,21,12,18,16,17,5,3,4,2,1,10,7,9,8,6/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1/rA:48ClClClClClOO1OO1NCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s11;s11;s13;s6s7s12;s8s9s10;s6;s8;s19;s1s18;s2s18;s3s22;s4s21;s20;s20;s5s23s24;s25;s26;s28s29;s11;s12;s13;s13;s14;s14;s14;s10;s15;s15;s15;s19;s19;s25;s26;s28;s29;s30;/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-7007.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=000114665.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000114665</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 35 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 3 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 4 5 6 6 7 8 8 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 15 18 18 19 19 19 20 20 21 22 23 24 25 25 26 26 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">21 22 23 24 27 16 18 16 17 19 17 12 17 38 12 13 14 31 16 32 15 33 34 35 36 37 39 40 41 21 22 20 42 43 25 26 24 23 27 27 28 44 29 45 30 46 30 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.6977 1.6963 1.7007 1.7015 1.7015 1.4142 1.3826 1.1943 1.382 1.4666 1.2147 1.4715 1.394 1.0219 1.5588 1.5398 1.529 1.122 1.5312 1.1382 1.5257 1.1079 1.1119 1.0973 1.0968 1.0976 1.0965 1.0964 1.0968 1.4039 1.4062 1.5014 1.1069 1.1071 1.4019 1.4031 1.4018 1.4001 1.4042 1.403 1.3981 1.0889 1.3966 1.0947 1.3984 1.0887 1.3992 1.0889 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">16 17 12 12 17 12 12 12 13 13 14 10 10 10 11 11 16 11 11 11 15 15 33 11 11 11 35 35 36 13 13 13 39 39 40 6 6 7 8 8 9 6 6 21 8 8 8 20 20 42 19 19 25 1 1 18 2 2 18 3 3 22 4 4 21 20 20 28 20 20 29 5 5 23 25 25 30 26 26 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">6 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">18 19 17 38 38 13 14 31 14 31 31 11 16 32 16 32 32 15 33 34 33 34 34 35 36 37 36 37 37 39 40 41 40 41 41 7 12 12 9 10 10 21 22 22 20 42 43 42 43 43 25 26 26 18 24 24 18 23 23 22 27 27 21 27 27 28 44 44 29 45 45 23 24 24 30 46 46 30 47 47 29 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">120.1497 116.2637 119.3003 117.7366 120.4817 112.3472 108.9819 106.7764 111.5884 108.6312 108.3254 114.6123 108.6777 108.4422 110.3254 108.3294 106.0969 111.96 110.1313 110.0617 109.6319 109.1344 105.7268 110.9065 112.1332 112.213 107.2548 106.9534 107.0834 111.8296 111.8532 110.9495 107.509 107.2221 107.2279 121.5843 108.7735 129.6033 124.7971 108.0253 127.1007 117.5897 121.1297 121.1046 109.5256 100.5414 109.1365 113.8187 112.8146 110.2483 120.2837 119.8092 119.9071 119.863 121.0348 119.1017 119.0989 121.6075 119.2936 120.1185 119.8836 119.9975 119.9023 119.907 120.19 119.9087 120.2515 119.8394 119.9629 119.6557 120.3784 119.8347 119.8575 120.3077 120.1296 119.8649 120.0055 120.0989 119.8679 120.0332 119.9903 120.0076 120.002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">18 18 16 16 19 19 17 17 17 17 17 17 38 38 38 12 12 38 38 13 13 13 14 14 14 31 31 31 12 12 12 14 14 14 31 31 31 12 12 12 13 13 13 31 31 31 10 10 11 11 32 32 11 11 11 33 33 33 34 34 34 6 6 22 22 6 6 21 21 8 8 42 42 43 43 19 19 26 26 19 19 25 25 1 1 18 18 2 2 18 18 3 3 22 22 4 4 21 21 20 20 44 44 20 20 45 45 25 25 46 46 26 26 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">6 6 6 6 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">16 16 18 18 17 17 19 19 19 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 25 25 25 25 26 26 26 26 24 24 24 24 23 23 23 23 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">7 12 21 22 9 10 20 42 43 11 16 32 11 16 32 8 9 8 9 10 16 32 10 16 32 10 16 32 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 6 7 6 7 6 7 39 40 41 39 40 41 39 40 41 1 24 1 24 2 23 2 23 25 26 25 26 25 26 28 44 28 44 29 45 29 45 4 27 4 27 3 27 3 27 5 24 5 24 5 23 5 23 30 46 30 46 30 47 30 47 29 48 29 48 28 48 28 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-11.8426 170.2211 126.5866 -58.1837 -2.153 -179.1554 -85.0368 154.842 38.9171 100.3532 -135.7182 -20.8046 -61.8745 62.0541 176.9677 -170.2533 12.8331 -8.523 174.5634 49.7889 -73.2576 171.0087 -74.4119 162.5415 46.8078 168.7821 45.7355 -69.9982 157.3174 -80.4311 35.7495 -79.9391 42.3125 158.4931 39.4172 161.6688 -82.1506 -179.0025 -59.1245 61.4493 56.3501 176.2281 -63.1981 -63.1873 56.6908 177.2646 -43.916 138.3658 82.528 -95.1902 -160.3466 21.9352 -62.0761 58.5769 178.262 175.3877 -63.9593 55.7258 60.0236 -179.3235 -59.6383 -5.2443 174.4965 179.5247 -0.7345 5.067 -174.8539 -179.8711 0.208 -95.6526 84.4362 15.9845 -163.9267 142.5768 -37.3344 -179.341 0.8732 0.5701 -179.2157 179.4149 -1.212 -0.4966 178.8765 0.2032 -179.5022 -179.5345 0.7601 0.1529 -179.6239 -179.9282 0.295 -0.0145 179.9571 179.7628 -0.2656 -0.003 -179.9745 179.7024 -0.2692 -0.2377 179.8372 179.549 -0.3761 0.0899 -179.8513 -179.2786 0.7802 -0.1694 179.8866 179.7556 -0.1884 0.2435 -179.8125 -179.8154 0.1286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">257</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 137182 LenC2= 20545 LenP2D= 59350.</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= 376 RedAO= T EigKep= 1.46D-04 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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 18 out of a maximum of 257</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00185 0.00263 0.00313 0.00388 0.00411 0.00473 0.00737 0.00889 0.01092 0.01457 0.01606 0.01853 0.01999 0.02012 0.02036 0.02041 0.02051 0.02056 0.02057 0.02064 0.02084 0.02102 0.02105 0.02108 0.02112 0.02114 0.02121 0.02141 0.02199 0.02564 0.03249 0.03432 0.03607 0.04336 0.04505 0.04798 0.05034 0.05465 0.05474 0.05508 0.05546 0.05591 0.06097 0.06523 0.06803 0.07044 0.07835 0.08551 0.11807 0.12238 0.14090 0.15773 0.15855 0.15949 0.15971 0.15996 0.15999 0.16000 0.16001 0.16004 0.16006 0.16018 0.16097 0.16913 0.17655 0.18904 0.19967 0.21767 0.21928 0.22003 0.22041 0.22269 0.23285 0.23669 0.24318 0.24878 0.24988 0.24998 0.24999 0.25002 0.25005 0.25068 0.25127 0.25329 0.25763 0.26480 0.26799 0.27326 0.27961 0.28593 0.29606 0.29785 0.29829 0.30396 0.31382 0.32297 0.32646 0.32843 0.32901 0.33011 0.33337 0.33964 0.33968 0.34033 0.34035 0.34064 0.34073 0.34334 0.34802 0.34937 0.34953 0.34961 0.35072 0.35544 0.35714 0.35785 0.36070 0.36282 0.38323 0.41058 0.41794 0.41854 0.42083 0.42762 0.44152 0.45012 0.45371 0.45393 0.45490 0.45865 0.45971 0.46677 0.47100 0.48829 0.49920 0.51807 0.94741 1.05616</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.35988168D-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">0.00113118 0.00000055</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="247">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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</array>
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                  </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">0.000065 0.000009 0.006328 0.001131</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.994437e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 4 5 6 6 7 8 8 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 15 18 18 19 19 19 20 20 21 22 23 24 25 25 26 26 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">21 22 23 24 27 16 18 16 17 19 17 12 17 38 12 13 14 31 16 32 15 33 34 35 36 37 39 40 41 21 22 20 42 43 25 26 24 23 27 27 28 44 29 45 30 46 30 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.7977 1.7955 1.795 1.7958 1.7959 1.4427 1.408 1.2375 1.4029 1.505 1.2608 1.458 1.379 1.0201 1.5722 1.5528 1.5441 1.1092 1.5299 1.1089 1.5443 1.1094 1.1091 1.1036 1.1051 1.1055 1.1062 1.1045 1.1051 1.4116 1.4135 1.5134 1.1011 1.1034 1.4181 1.4195 1.4124 1.4121 1.4164 1.416 1.4128 1.0972 1.4124 1.0958 1.4145 1.0958 1.4149 1.0957 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">16 17 12 12 17 12 12 12 13 13 14 10 10 10 11 11 16 11 11 11 15 15 33 11 11 11 35 35 36 13 13 13 39 39 40 6 6 7 8 8 9 6 6 21 8 8 8 20 20 42 19 19 25 1 1 18 2 2 18 3 3 22 4 4 21 20 20 28 20 20 29 5 5 23 25 25 30 26 26 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">6 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">18 19 17 38 38 13 14 31 14 31 31 11 16 32 16 32 32 15 33 34 33 34 34 35 36 37 36 37 37 39 40 41 40 41 41 7 12 12 9 10 10 21 22 22 20 42 43 42 43 43 25 26 26 18 24 24 18 23 23 22 27 27 21 27 27 28 44 44 29 45 45 23 24 24 30 46 46 30 47 47 29 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">118.0812 115.2997 121.0647 120.3116 118.1272 111.5604 109.4533 105.656 112.7019 108.1829 109.0069 113.83 113.6376 106.1151 109.5844 107.3567 105.7391 113.4828 109.1847 109.487 109.2403 108.4466 106.7809 110.8201 111.3262 110.9257 107.8116 108.0515 107.7617 110.9062 111.8492 110.782 107.9354 107.7245 107.4689 122.325 111.3273 126.3358 125.071 109.3476 125.5815 119.8007 120.2282 119.8544 111.6422 102.7125 107.6888 111.9905 111.7916 110.584 120.4518 120.3794 119.1688 118.6758 121.0038 120.3204 118.6637 121.1437 120.1901 119.9676 120.2034 119.8285 119.9843 120.2792 119.7365 120.5603 119.5399 119.8997 120.3087 119.1068 120.5793 119.9676 119.9629 120.0694 119.9597 119.9898 120.05 120.189 119.8287 119.9819 119.813 120.051 120.1357</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">18 18 16 16 19 19 17 17 17 17 17 17 38 38 38 12 12 38 38 13 13 13 14 14 14 31 31 31 12 12 12 14 14 14 31 31 31 12 12 12 13 13 13 31 31 31 10 10 11 11 32 32 11 11 11 33 33 33 34 34 34 6 6 22 22 6 6 21 21 8 8 42 42 43 43 19 19 26 26 19 19 25 25 1 1 18 18 2 2 18 18 3 3 22 22 4 4 21 21 20 20 44 44 20 20 45 45 25 25 46 46 26 26 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">6 6 6 6 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">16 16 18 18 17 17 19 19 19 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 25 25 25 25 26 26 26 26 24 24 24 24 23 23 23 23 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">7 12 21 22 9 10 20 42 43 11 16 32 11 16 32 8 9 8 9 10 16 32 10 16 32 10 16 32 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 6 7 6 7 6 7 39 40 41 39 40 41 39 40 41 1 24 1 24 2 23 2 23 25 26 25 26 25 26 28 44 28 44 29 45 29 45 4 27 4 27 3 27 3 27 5 24 5 24 5 23 5 23 30 46 30 46 30 47 30 47 29 48 29 48 28 48 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-6.2319 174.9435 103.412 -80.5206 -4.3076 175.7576 -88.376 151.4594 34.6999 115.3861 -118.222 -2.4581 -72.8491 53.5428 169.3067 176.7131 -3.2213 4.7733 -175.161 60.3036 -68.1859 177.4303 -65.1227 166.3877 52.0039 177.6387 49.1492 -65.2346 170.3398 -67.5482 49.028 -66.0549 56.0572 172.6334 54.5421 176.6541 -66.7697 -175.457 -55.472 64.5208 59.7773 179.7623 -60.2449 -60.3464 59.6387 179.6315 -4.9329 176.3001 123.6627 -55.1042 -120.9181 60.315 -56.6101 63.9422 -176.1836 -178.6913 -58.139 61.7352 65.2828 -174.1649 -54.2908 -3.9093 176.1073 -179.9915 0.025 3.1188 -176.3058 179.1841 -0.2405 -91.1355 88.8798 23.419 -156.5658 148.1552 -31.8295 179.7667 -0.1305 -0.2483 179.8545 -179.756 -0.5777 0.259 179.4373 0.1646 -179.8062 -179.8523 0.1768 0.5791 -179.1579 179.9892 0.2522 0.1248 -179.7856 179.8611 -0.0492 -0.0456 179.8647 179.9251 -0.1645 0.1241 179.8617 -179.9791 -0.2416 -0.1464 -179.9279 -179.3124 0.906 -0.0079 179.7993 -179.7453 0.0619 0.0192 -179.7878 179.8004</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.437146"
                                 y3="-1.274986"
                                 z3="2.050331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.239408"
                                 y3="0.573635"
                                 z3="-2.829623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-5.150423"
                                 y3="1.722408"
                                 z3="-3.117287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-6.325923"
                                 y3="-0.109653"
                                 z3="1.795609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-7.166697"
                                 y3="1.374568"
                                 z3="-0.791005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.706212"
                                 y3="-0.700391"
                                 z3="-0.20787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.737154"
                                 y3="-2.15182"
                                 z3="-1.96512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.500095"
                                 y3="1.24551"
                                 z3="-0.516988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.750252"
                                 y3="-0.529432"
                                 z3="-1.962059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.911833"
                                 y3="-0.34274"
                                 z3="-0.53134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.623076"
                                 y3="-2.718288"
                                 z3="0.351434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.392086"
                                 y3="-1.692991"
                                 z3="-0.79978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.175257"
                                 y3="-2.172732"
                                 z3="1.719898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.095952"
                                 y3="-3.128506"
                                 z3="0.363969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.124674"
                                 y3="-3.293629"
                                 z3="2.710588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.10004"
                                 y3="-1.58797"
                                 z3="-1.127023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.131044"
                                 y3="0.041917"
                                 z3="-1.08706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.006479"
                                 y3="-0.275092"
                                 z3="-0.407632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.759234"
                                 y3="1.829144"
                                 z3="-0.991131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.906212"
                                 y3="1.241488"
                                 z3="-0.220778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.916237"
                                 y3="-0.447107"
                                 z3="0.64771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.378521"
                                 y3="0.39759"
                                 z3="-1.585067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.677527"
                                 y3="0.906865"
                                 z3="-1.701802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.210622"
                                 y3="0.076691"
                                 z3="0.524234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.423319"
                                 y3="1.910404"
                                 z3="0.897409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.46333"
                                 y3="0.01839"
                                 z3="-0.623814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.591004"
                                 y3="0.74874"
                                 z3="-0.647132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.500446"
                                 y3="1.362895"
                                 z3="1.600793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.538203"
                                 y3="-0.525126"
                                 z3="0.083077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.05935"
                                 y3="0.147279"
                                 z3="1.193958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.006824"
                                 y3="-3.623542"
                                 z3="0.107349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.894113"
                                 y3="-2.09166"
                                 z3="-1.740233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.954477"
                                 y3="-1.505212"
                                 z3="2.137811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.731091"
                                 y3="-1.539949"
                                 z3="1.600178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.29051"
                                 y3="-3.865249"
                                 z3="1.153502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.407342"
                                 y3="-3.57976"
                                 z3="-0.586001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.7624"
                                 y3="-2.276518"
                                 z3="0.54998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.518451"
                                 y3="0.169568"
                                 z3="0.260545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.949403"
                                 y3="-3.930193"
                                 z3="2.368611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.746134"
                                 y3="-3.940037"
                                 z3="2.871354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.412094"
                                 y3="-2.88684"
                                 z3="3.687767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.579187"
                                 y3="2.90016"
                                 z3="-0.777292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.84667"
                                 y3="1.665775"
                                 z3="-2.082628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.987035"
                                 y3="2.853526"
                                 z3="1.222715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.044403"
                                 y3="-0.509548"
                                 z3="-1.486495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.903188"
                                 y3="1.884318"
                                 z3="2.46751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.970942"
                                 y3="-1.473243"
                                 z3="-0.232522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.899292"
                                 y3="-0.276361"
                                 z3="1.74205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 Cl 5 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">495.48329999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17,26H,3,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,30,28,29,25,26,19,11,20,27,23,24,22,21,12,18,16,17,5,3,4,2,1,10,7,9,8,6/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1/rA:48ClClClClClOO1OO1NCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s11;s11;s13;s6s7s12;s8s9s10;s6;s8;s19;s1s18;s2s18;s3s22;s4s21;s20;s20;s5s23s24;s25;s26;s28s29;s11;s12;s13;s13;s14;s14;s14;s10;s15;s15;s15;s19;s19;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.354057 0.000000 6.214818 3.142680 0.000000 3.125367 6.209610 5.373527 0.000000 5.385432 5.392183 3.098054 3.098449 0.000000 2.902717 2.963280 5.118325 5.069973 5.870468 0.000000 4.447770 2.903055 5.290325 6.274578 6.579810 2.279371 0.000000 6.942252 5.316257 8.094406 9.224054 9.671536 4.644901 5.620784 0.000000 7.412086 5.183255 8.296144 9.832255 10.165749 4.792335 4.771684 2.302440 0.000000 5.142735 4.006516 6.906729 7.606190 8.263124 2.662087 3.513635 2.246179 2.337006 0.000000 4.631930 5.399046 8.067534 7.561693 8.873398 3.132142 3.355293 4.470912 3.829911 2.550666 0.000000 4.791751 4.022762 6.910513 7.373917 8.157524 2.395510 2.470264 3.627459 2.875015 1.471521 1.558809 0.000000 3.736922 5.837061 8.181280 6.821097 8.531838 3.069854 4.151760 4.700309 4.784124 2.993240 1.539762 2.574091 0.000000 6.074086 6.534541 9.389380 9.060411 10.363798 4.547438 4.590346 4.480115 3.548760 3.156613 1.528986 2.513598 2.537936 0.000000 3.934886 7.079673 9.186017 7.030674 9.145671 4.212308 5.076028 6.157146 6.143258 4.504685 2.540818 3.892527 1.525725 3.234975 0.000000 3.956716 2.978178 5.596906 6.167419 6.759724 1.414243 1.194256 4.621874 4.079526 2.439891 2.536254 1.531195 3.173844 3.848464 4.311365 0.000000 6.525503 4.734987 7.743748 8.936053 9.397425 4.006062 4.532817 1.381961 1.214694 1.394009 3.458607 2.473138 4.075388 3.486875 5.535003 3.619120 0.000000 2.688279 2.678577 3.991082 3.987524 4.491744 1.382562 2.749375 5.713716 5.968323 3.920848 4.440615 3.703304 4.272103 5.896791 5.209574 2.423981 5.191942 0.000000 8.406783 6.398442 9.160454 10.641205 10.937214 6.073150 6.856166 1.466585 2.742923 3.610565 5.684814 4.876447 6.017440 5.401953 7.418239 5.942026 2.419584 7.109371 0.000000 9.005676 7.636228 10.476495 11.491399 12.087101 6.891677 7.661043 2.424285 3.288827 4.308282 5.861101 5.415140 6.148582 5.228416 7.380380 6.700909 3.144992 8.058884 1.501447 0.000000 1.697721 3.993184 4.517213 2.690378 3.994232 2.383355 3.805434 6.737269 7.159591 4.971047 5.084428 4.712653 4.568117 6.589145 5.170503 3.518837 6.310165 1.403921 8.171901 9.024480 0.000000 4.002133 1.696317 2.691185 4.513695 3.991904 2.428755 3.055817 6.034723 6.209940 4.479461 5.428767 4.382315 5.491693 6.797202 6.531866 3.056751 5.543448 1.406154 7.304085 8.438617 2.447028 0.000000 4.514147 2.706926 1.700688 3.997800 2.691517 3.693754 4.250963 7.282632 7.569847 5.845720 6.741951 5.768351 6.688906 8.150561 7.605380 4.399203 6.890768 2.421632 8.516724 9.703270 2.816560 1.400145 0.000000 2.702077 4.508151 3.996584 1.701474 2.690830 3.663430 4.819556 7.868001 8.362090 6.226927 6.470997 6.022883 5.957953 7.980288 6.481209 4.732297 7.516484 2.418754 9.264218 10.210883 1.401800 2.812245 2.434875 0.000000 9.485978 8.625260 11.311814 11.955421 12.714022 7.672555 8.715969 3.314791 4.612444 5.241325 6.690681 6.417025 6.700048 6.061893 7.819834 7.674057 4.274159 8.805738 2.518405 1.401852 9.635741 9.269503 10.478076 10.797336 0.000000 9.383088 8.031567 11.035073 12.035634 12.703730 7.217478 7.639102 3.209049 3.074378 4.566737 5.645226 5.355119 6.185282 4.713587 7.301609 6.775798 3.364414 8.477649 2.513503 1.403135 9.476800 8.902029 10.236622 10.735673 2.428052 0.000000 4.001359 4.003389 2.691432 2.691455 1.701519 4.169477 5.000250 8.107379 8.540451 6.594818 7.185555 6.463955 6.883865 8.668602 7.582598 5.085201 7.766799 2.790226 9.418734 10.517420 2.431360 2.428602 1.404198 1.403011 11.182593 11.078459 0.000000 10.291561 9.830390 12.575066 12.912091 13.874856 8.653187 9.639866 4.527867 5.508064 6.219950 7.263638 7.239700 7.247266 6.411083 8.173560 8.597440 5.297283 9.853852 3.801276 2.423725 10.615637 10.424755 11.664569 11.830571 1.398112 2.798603 12.313956 0.000000 10.195095 9.313300 12.325491 12.984264 13.863518 8.251409 8.678870 4.449893 4.304785 5.662757 6.314325 6.318077 6.773542 5.156557 7.678695 7.806199 4.594976 9.560558 3.797259 2.424180 10.469967 10.098293 11.446790 11.772497 2.799627 1.396587 12.217758 2.422707 0.000000 10.626977 10.140902 13.044019 13.401251 14.416197 8.917328 9.625181 4.992019 5.383930 6.403806 7.095558 7.198194 7.283529 6.004579 8.108651 8.658735 5.431606 10.201196 4.300471 2.799067 11.005235 10.804387 12.112666 12.288439 2.423458 2.422434 12.797766 1.398431 1.399207 0.000000 4.599111 5.593537 8.097818 7.436486 8.789058 3.402744 3.082621 5.505803 4.624107 3.462748 1.121975 2.167565 2.175669 2.162260 2.627354 2.625333 4.401649 4.534018 6.709622 6.912321 5.076627 5.522168 6.763191 6.409934 7.783776 6.600888 7.142952 8.322383 7.229086 8.070807 0.000000 5.813358 4.255528 7.278723 8.280063 8.825669 3.323470 2.641545 3.900283 2.436189 2.126137 2.200271 1.138165 3.534945 2.635741 4.721490 2.146247 2.551232 4.504483 4.913530 5.432822 5.616609 4.947307 6.327385 6.862751 6.594496 5.155235 7.163762 7.384265 6.134675 7.185574 2.558809 0.000000 4.398524 6.260823 8.677753 7.420843 9.100800 3.637200 4.949447 4.123514 4.581036 2.911619 2.184610 2.996829 1.107889 2.661684 2.165889 3.858371 3.765330 4.866379 5.364221 5.359432 5.202292 6.021241 7.230506 6.566163 5.759825 5.502517 7.461872 6.266753 6.029967 6.394612 3.083528 3.922600 0.000000 2.756007 5.134724 7.240714 5.778069 7.458498 2.219179 3.754717 4.762535 5.082364 2.945484 2.186690 2.654194 1.111852 3.470432 2.162440 2.752463 4.232655 3.287637 6.182935 6.544575 3.499522 4.572606 5.697748 4.882354 7.090528 6.763535 5.822994 7.792409 7.494938 7.981399 2.667286 3.755532 1.769575 0.000000 6.349788 7.489268 10.238605 9.421238 10.985243 5.276689 5.374358 5.380922 4.587566 4.140956 2.176963 3.483967 2.767619 1.097272 2.929911 4.677887 4.506827 6.586688 6.259610 5.899941 7.103748 7.603254 8.915120 8.497167 6.575579 5.320554 9.308568 6.727341 5.508641 6.232484 2.523506 3.670047 2.885069 3.838830 0.000000 6.813242 6.623958 9.572889 9.694515 10.781911 5.035382 4.595414 4.826655 3.363870 3.566207 2.191922 2.768909 3.504155 1.096830 4.166590 4.069602 3.666599 6.345243 5.589990 5.442625 7.164022 7.091802 8.459916 8.522654 6.437276 4.720930 9.094679 6.779779 5.180972 6.220953 2.499027 2.415896 3.719371 4.334740 1.766642 0.000000 6.456662 6.675565 9.594427 9.425737 10.663753 4.798646 5.156284 3.689432 3.059869 2.886754 2.193465 2.789399 2.841265 1.097559 3.746724 4.266718 2.907516 6.180833 4.497239 4.191225 6.925351 7.029950 8.399819 8.313082 4.973079 3.733553 8.964632 5.321891 4.188324 4.975267 3.098967 2.961375 2.526798 3.721549 1.763799 1.764925 0.000000 4.575677 4.161514 6.779174 7.019960 7.849795 2.434208 3.928127 2.385188 3.226376 1.021905 2.891180 2.146947 2.780982 3.657390 4.290694 2.762933 2.105419 3.615151 3.850138 4.542371 4.494067 4.317947 5.602910 5.735890 5.243456 5.025612 6.203608 6.245363 6.062302 6.607202 3.830524 3.042595 2.553260 2.505678 4.496367 4.282757 3.332029 0.000000 3.652436 6.997872 8.927236 6.620561 8.762329 4.200314 4.750199 6.856648 6.633802 4.974307 2.830266 4.104067 2.185030 3.733025 1.096513 4.210482 6.099875 5.029796 8.162664 8.230398 4.888302 6.345226 7.339230 6.133093 8.768614 8.103645 7.247867 9.170964 8.537118 9.063427 2.474209 4.864294 3.091692 2.520202 3.460888 4.485563 4.451914 4.838035 0.000000 5.027565 7.860524 10.133928 8.114374 10.211307 5.098130 5.723279 6.437945 6.245846 4.954425 2.803179 4.318772 2.185204 2.961008 1.096356 4.992754 5.782990 6.185926 7.568422 7.329102 6.235612 7.462404 8.591991 7.558176 7.745978 7.080768 8.632711 7.927643 7.279023 7.705615 2.878623 4.970426 2.551444 3.091683 2.311213 3.852624 3.495912 4.874117 1.768529 0.000000 3.798712 7.601996 9.487133 6.801941 9.156618 4.650945 5.852450 6.575494 6.890453 5.101577 3.497300 4.712755 2.174268 4.170891 1.096798 5.034137 6.151759 5.506755 7.844270 7.784870 5.241494 6.884036 7.850705 6.466555 8.053055 7.845425 7.670065 8.378479 8.177904 8.440820 3.679350 5.639297 2.485714 2.504776 3.831951 5.166667 4.505065 4.685445 1.765633 1.765572 0.000000 8.640383 6.593999 9.114207 10.667239 10.853646 6.420565 7.429463 1.992502 3.721949 4.206147 6.448222 5.590631 6.599767 6.312470 8.015417 6.493134 3.219104 7.320510 1.106896 2.195882 8.331639 7.438082 8.544078 9.323448 2.680497 3.446469 9.420082 4.068443 4.607450 4.855483 7.490197 5.749360 5.898663 6.629135 7.152581 6.587805 5.406180 4.230998 8.778300 8.253914 8.328052 0.000000 8.876001 6.228251 9.056567 11.030617 11.092671 6.320440 6.765126 2.107395 2.456746 3.879935 5.961227 4.986097 6.532428 5.660034 7.958780 5.997498 2.563483 7.316982 1.107113 2.183835 8.495984 7.352499 8.566382 9.558005 3.380279 2.730495 9.590166 4.549929 4.090804 4.833545 6.893279 4.790944 6.019306 6.692953 6.594422 5.641560 4.862915 4.336604 8.609919 8.098172 8.494753 1.816358 0.000000 9.417876 8.593068 11.085265 11.708615 12.407884 7.712098 8.968305 3.434698 5.156587 5.468098 7.130805 6.773098 6.975935 6.699292 8.132088 7.893075 4.625677 8.737422 2.730928 2.165380 9.512784 9.159574 10.283290 10.592020 1.088874 3.416800 10.946294 2.157623 3.888468 3.408679 8.246148 7.070073 6.008121 7.220946 7.240026 7.163340 5.631956 5.300721 9.086981 8.176537 8.257050 2.446270 3.692760 0.000000 9.221264 7.485398 10.562935 11.841302 12.375159 6.873289 6.993973 3.239394 2.343008 4.244795 5.273011 4.849347 6.062650 4.356205 7.217061 6.248711 2.991876 8.126230 2.714134 2.165009 9.211504 8.472205 9.826928 10.466721 3.418003 1.094731 10.742425 3.893257 2.166850 3.417054 6.133066 4.448861 5.554677 6.629148 5.080772 4.146225 3.532273 4.898733 7.904958 7.016710 7.886562 3.778351 2.553815 4.318956 0.000000 10.820247 10.647280 13.285545 13.395400 14.451278 9.378707 10.516374 5.357474 6.534076 7.060398 8.068554 8.115835 7.891998 7.256914 8.732758 9.435524 6.229187 10.541869 4.674365 3.409991 11.216380 11.151111 12.347127 12.401138 2.157756 3.887308 12.926537 1.088706 3.409422 2.159543 9.136012 8.344009 6.854544 8.411901 7.487385 7.706667 6.175403 6.969643 9.771464 8.485017 8.818522 4.754961 5.485783 2.482040 4.981951 0.000000 10.657346 9.785969 12.863186 13.519590 14.432421 8.711539 8.904678 5.240326 4.657929 6.170910 6.495117 6.606922 7.105108 5.182782 7.894521 8.121210 5.143011 10.050630 4.668652 3.410720 10.970799 10.603810 11.979588 12.303068 3.888566 2.156611 12.763683 3.409705 1.088941 2.160730 7.296454 6.291541 6.466634 7.917358 5.435917 5.038731 4.355386 6.676570 8.691051 7.380200 8.477980 5.561244 4.799729 4.977402 2.492531 4.309058 0.000000 11.384512 11.154189 14.067811 14.226293 15.366391 9.810591 10.493881 6.047369 6.347998 7.348285 7.800009 8.051452 7.953454 6.611550 8.627051 9.536240 6.432562 11.115619 5.389203 3.887813 11.867327 11.777648 13.093377 13.171088 3.409663 3.408534 13.738526 2.159603 2.160240 1.088751 8.727366 8.030824 7.063792 8.723548 6.684680 6.818635 5.639975 7.541255 9.593877 8.115757 8.926340 5.924582 5.901169 4.306639 4.316048 2.487378 2.488633 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="376">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="376">0.74383 1.22402 0.97476 1.00901 1.09648 0.91449 1.80243 1.79741 1.78882 0.22637 0.22744 0.22785 0.93018 0.85925 0.75358 0.86566 0.82762 0.62030 0.74383 1.22401 0.97505 1.00837 1.09736 0.92048 1.79385 1.80298 1.79184 0.22724 0.22681 0.22757 0.81961 0.93190 0.79221 0.70639 0.91402 0.67762 0.74383 1.22402 0.97475 1.00916 1.09631 0.91295 1.80258 1.79757 1.78854 0.22660 0.22751 0.22790 0.93019 0.86041 0.74968 0.86917 0.83325 0.61613 0.74383 1.22402 0.97472 1.00922 1.09569 0.91347 1.79465 1.80250 1.79157 0.22732 0.22709 0.22765 0.82841 0.92347 0.78835 0.72507 0.92446 0.67303 0.74383 1.22402 0.97472 1.00925 1.09585 0.91242 1.78494 1.79971 1.80405 0.22819 0.22733 0.22652 0.70396 0.88779 0.94845 0.54298 0.87215 0.89876 1.13227 0.85935 0.94007 0.89804 1.05868 1.18832 1.22009 0.25169 0.37757 0.38679 1.13246 0.85914 0.97877 0.83111 1.24357 1.08720 1.07963 0.31319 0.32269 0.26865 1.13233 0.85934 0.94751 0.87721 1.11476 1.09086 1.23804 0.31148 0.26334 0.43144 1.13242 0.85927 0.96684 0.84165 1.17580 1.18480 1.06401 0.35623 0.37901 0.30376 1.15911 0.83119 0.81822 0.72983 1.02784 0.99938 1.09519 0.22147 0.19953 0.31427 1.17435 0.81408 0.72699 0.55621 0.88758 0.87050 0.85294 0.05335 0.06182 -0.00632 1.17434 0.81396 0.72285 0.69238 0.84632 0.80825 0.94559 0.06364 0.01456 0.15686 1.17425 0.81421 0.71988 0.63712 0.93056 0.88789 0.85726 0.18210 0.14907 0.06637 1.17420 0.81425 0.72468 0.70144 0.86916 0.92664 0.93112 0.13375 0.22830 0.23660 1.17422 0.81432 0.72550 0.68404 0.92244 0.89375 0.90480 0.22978 0.17995 0.19663 1.17463 0.81370 0.80864 0.26356 0.92207 0.74705 0.77880 0.07188 0.14569 0.10714 1.17443 0.81430 0.80065 0.11657 0.85322 0.82019 0.83225 0.08492 0.08942 0.12094 1.17428 0.81394 0.76594 0.17855 0.77943 0.87197 0.92929 -0.09001 0.04268 -0.35307 1.17437 0.81407 0.74334 0.70934 0.74430 0.91054 0.95262 0.05866 0.19297 0.20127 1.17435 0.81399 0.75932 0.34418 0.85259 0.88941 0.86746 -0.00574 -0.10790 -0.06531 1.17423 0.81390 0.73722 0.68127 0.92615 0.86478 0.84807 0.18736 0.18657 0.05080 1.17423 0.81389 0.73733 0.65232 0.88533 0.88891 0.86582 0.08808 0.20174 0.07632 1.17425 0.81390 0.73776 0.62705 0.92185 0.86449 0.84425 0.00742 0.16308 -0.02504 1.17425 0.81391 0.73861 0.61459 0.88000 0.89061 0.86034 -0.00480 0.16263 -0.01602 1.17438 0.81404 0.75505 0.53118 0.86220 0.89879 0.86427 0.15356 0.22630 0.13125 1.17437 0.81399 0.75476 0.55278 0.85545 0.88537 0.88440 0.09843 0.11966 0.22211 1.17425 0.81391 0.73609 0.65232 0.82839 0.87733 0.92462 -0.02078 0.16565 0.01047 1.17439 0.81413 0.75610 0.50837 0.85810 0.88587 0.87846 0.10555 0.06290 0.18510 1.17438 0.81411 0.75591 0.51183 0.85896 0.90005 0.86346 0.10847 0.18416 0.07124 1.17440 0.81414 0.75688 0.51914 0.86794 0.88249 0.86771 0.18679 0.05701 0.11117 0.50968 0.28057 0.49175 0.22506 0.51393 0.27265 0.51085 0.24306 0.51389 0.26590 0.51371 0.25877 0.51325 0.25135 0.48566 0.16462 0.51412 0.26870 0.51546 0.26707 0.51423 0.26327 0.51374 0.26461 0.50849 0.24906 0.51947 0.24107 0.51061 0.20446 0.51943 0.24964 0.51914 0.24757 0.51924 0.24727</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3662 0.6006 2.8543</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2209</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-205.9789 -202.0574 -212.9251</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9244 4.4322 -4.3805</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0083 4.9297 -5.9380 -1.9244 4.4322 -4.3805</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">582.6745 115.9962 175.4715 205.7538 31.9897 105.3002 184.3351 57.1352 64.6987 14.0131</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23009.1654 -2950.9900 -3447.6598 -19.2498 -413.2209 222.5438 574.3412 -775.3689 542.9810 -4327.5299 -4407.6801 -1082.7170 233.9907 -267.3210 90.2946</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.395256"
                                 y3="-0.433483"
                                 z3="2.105303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.102289"
                                 y3="0.533473"
                                 z3="-3.169547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-5.128946"
                                 y3="1.520441"
                                 z3="-3.757821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-6.424919"
                                 y3="0.572333"
                                 z3="1.57571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-7.284408"
                                 y3="1.541666"
                                 z3="-1.370466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.626717"
                                 y3="-0.251271"
                                 z3="-0.306976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.966747"
                                 y3="-2.418859"
                                 z3="-1.148246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.402307"
                                 y3="1.223185"
                                 z3="-0.105821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.463185"
                                 y3="-0.417069"
                                 z3="-1.807641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.979926"
                                 y3="-0.541814"
                                 z3="0.008577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.542154"
                                 y3="-2.998552"
                                 z3="0.480415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.310282"
                                 y3="-1.752863"
                                 z3="-0.450376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.015694"
                                 y3="-2.742138"
                                 z3="1.918603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.035604"
                                 y3="-3.389755"
                                 z3="0.453434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.003023"
                                 y3="-4.007383"
                                 z3="2.803963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.188333"
                                 y3="-1.569108"
                                 z3="-0.697341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.9870"
                                 y3="0.039003"
                                 z3="-0.73302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.961387"
                                 y3="0.109308"
                                 z3="-0.573686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.570495"
                                 y3="1.917852"
                                 z3="-0.752265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.890119"
                                 y3="1.409481"
                                 z3="-0.213328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.907829"
                                 y3="0.120187"
                                 z3="0.473592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.337524"
                                 y3="0.53957"
                                 z3="-1.866502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.657823"
                                 y3="0.975022"
                                 z3="-2.113827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.229296"
                                 y3="0.558485"
                                 z3="0.235895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.502262"
                                 y3="2.03927"
                                 z3="0.900091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.530841"
                                 y3="0.295804"
                                 z3="-0.816832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.605243"
                                 y3="0.985069"
                                 z3="-1.060967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.73172"
                                 y3="1.563547"
                                 z3="1.408144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.759823"
                                 y3="-0.180597"
                                 z3="-0.309443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.363134"
                                 y3="0.451606"
                                 z3="0.803343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.054666"
                                 y3="-3.820424"
                                 z3="0.034765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.750996"
                                 y3="-1.992307"
                                 z3="-1.439402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.640866"
                                 y3="-1.963739"
                                 z3="2.402287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.01612"
                                 y3="-2.338595"
                                 z3="1.868417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.210345"
                                 y3="-4.310985"
                                 z3="1.035372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.385024"
                                 y3="-3.570844"
                                 z3="-0.579181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.661726"
                                 y3="-2.587671"
                                 z3="0.885542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.629147"
                                 y3="-0.036405"
                                 z3="0.822258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.594892"
                                 y3="-4.811278"
                                 z3="2.33508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.0215"
                                 y3="-4.397994"
                                 z3="2.97732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.441573"
                                 y3="-3.790089"
                                 z3="3.792045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.398402"
                                 y3="2.973987"
                                 z3="-0.49249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.48825"
                                 y3="1.768118"
                                 z3="-1.842316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.013546"
                                 y3="2.902015"
                                 z3="1.369741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.052374"
                                 y3="-0.195853"
                                 z3="-1.671279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.197572"
                                 y3="2.058682"
                                 z3="2.267506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.248141"
                                 y3="-1.040105"
                                 z3="-0.78211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.318511"
                                 y3="0.083373"
                                 z3="1.194179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 Cl 5 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">495.48329999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17,26H,3,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,30,28,29,25,26,19,11,20,27,23,24,22,21,12,18,16,17,5,3,4,2,1,10,7,9,8,6/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1/rA:48ClClClClClOO1OO1NCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s11;s11;s13;s6s7s12;s8s9s10;s6;s8;s19;s1s18;s2s18;s3s22;s4s21;s20;s20;s5s23s24;s25;s26;s28s29;s11;s12;s13;s13;s14;s14;s14;s10;s15;s15;s15;s19;s19;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.516414 0.000000 6.418701 3.237410 0.000000 3.235891 6.419042 5.570009 0.000000 5.577426 5.577410 3.216509 3.218428 0.000000 2.996669 3.006045 5.226174 5.219728 6.029518 0.000000 4.070373 3.580543 5.685724 6.020171 6.634203 2.349849 0.000000 6.422255 5.491221 8.375275 9.009499 9.774109 4.295058 5.782713 0.000000 7.045051 4.858176 8.074503 9.561609 9.952052 4.359677 4.905738 2.364388 0.000000 4.852857 4.555959 7.467058 7.650422 8.633763 2.641700 3.680274 2.269686 2.348248 0.000000 4.972227 5.726299 8.399126 7.905125 9.235497 3.587693 3.046829 4.650474 3.948369 2.539653 0.000000 4.690765 4.294383 7.158136 7.407732 8.329454 2.455058 2.472940 3.654060 2.874284 1.457979 1.572221 0.000000 4.123023 6.411299 8.766908 7.251536 9.080772 3.722248 3.666080 5.051535 5.028027 3.069099 1.552834 2.584088 0.000000 6.400192 6.755729 9.652743 9.409468 10.700847 4.882715 4.418917 4.661165 3.759275 3.069711 1.544072 2.544214 2.578016 0.000000 4.980881 7.793236 9.997546 7.987542 10.066004 5.142214 4.692905 6.448430 6.341107 4.558365 2.589841 3.970893 1.544302 3.168254 0.000000 3.743657 3.371642 5.868584 6.097078 6.876928 1.442658 1.237465 4.586883 3.986671 2.501000 2.534759 1.529903 3.109476 3.877216 4.429858 0.000000 6.103114 4.785754 7.872785 8.739281 9.413996 3.650304 4.673928 1.402906 1.260779 1.378953 3.575856 2.470234 4.318784 3.628556 5.728844 3.559499 0.000000 2.767643 2.767031 4.102234 4.102480 4.623312 1.408011 2.776878 5.498075 5.587996 4.036947 4.800492 3.766524 4.817183 6.186140 6.094536 2.444605 4.951450 0.000000 7.887722 6.319829 9.212577 10.350757 10.878998 5.649283 7.044495 1.505030 2.791381 3.652381 5.904352 4.918768 6.440936 5.655112 7.777019 5.899860 2.457214 6.779986 0.000000 8.798864 7.642015 10.628141 11.486146 12.230108 6.725773 7.908657 2.497092 3.430469 4.375660 6.230315 5.570594 6.748414 5.623655 7.894945 6.786298 3.252136 7.966583 1.513374 0.000000 1.797711 4.086960 4.621330 2.784751 4.101516 2.439413 3.583980 6.431962 6.788408 4.954254 5.434053 4.706856 5.067049 6.902499 6.145097 3.408880 6.017600 1.411617 7.788431 8.918409 0.000000 4.089671 1.795486 2.783592 4.624057 4.102211 2.446305 3.338746 6.042598 5.879358 4.829667 5.751368 4.535102 6.028324 7.049270 7.324430 3.229936 5.466800 1.413499 7.131754 8.437051 2.444825 0.000000 4.623746 2.800047 1.795036 4.110653 2.787942 3.735787 4.437641 7.344325 7.262260 6.212053 7.039826 5.906817 7.205520 8.393096 8.410261 4.529502 6.851016 2.449365 8.393330 9.744939 2.826300 1.412082 0.000000 2.800427 4.623401 4.109160 1.795775 2.787566 3.732156 4.628677 7.668113 8.018854 6.310053 6.783947 6.041542 6.421490 8.271317 7.404004 4.661220 7.299560 2.449611 8.958832 10.165065 1.412402 2.828292 2.453830 0.000000 9.313049 8.755489 11.618429 12.036030 12.996229 7.584586 8.936257 3.359699 4.754093 5.282832 7.082263 6.569680 7.348583 6.456899 8.392162 7.767641 4.361788 8.805120 2.544945 1.418117 9.613251 9.383227 10.650993 10.853581 0.000000 9.420507 7.991022 11.125655 12.195938 12.887563 7.196519 7.980793 3.339655 3.301575 4.700397 6.117404 5.620104 6.865023 5.235801 7.885705 6.974201 3.554122 8.497755 2.545224 1.419513 9.528091 8.933595 10.293318 10.814702 2.447103 0.000000 4.113587 4.113482 2.790430 2.791824 1.795880 4.233876 4.983271 8.067829 8.223323 6.843957 7.485692 6.546948 7.373251 8.933926 8.444815 5.115187 7.657985 2.827433 9.228193 10.538085 2.446243 2.447428 1.416411 1.416037 11.328449 11.160065 0.000000 10.345521 10.002801 12.936941 13.194988 14.288911 8.723456 9.902424 4.599103 5.699517 6.282871 7.744944 7.462409 7.994029 6.892038 8.846408 8.773473 5.424130 9.999939 3.845288 2.458537 10.777600 10.637740 11.936177 12.060274 1.412797 2.828392 12.594912 0.000000 10.441292 9.339546 12.495105 13.340094 14.189164 8.386839 9.048007 4.582577 4.556491 5.799899 6.871983 6.639914 7.550428 5.761851 8.366118 8.077847 4.796612 9.729121 3.843357 2.456294 10.700580 10.242045 11.616966 12.024251 2.823516 1.412373 12.442605 2.448047 0.000000 10.872969 10.265710 13.341615 13.810197 14.848036 9.085388 9.954645 5.102129 5.619727 6.508755 7.650728 7.494947 8.088801 6.577316 8.834948 8.914198 5.606557 10.421570 4.353608 2.840238 11.280655 11.029048 12.380923 12.605662 2.448037 2.450824 13.112553 1.414525 1.414906 0.000000 5.188259 5.780726 8.285943 7.889926 9.110205 3.914969 2.649519 5.611994 4.617019 3.438074 1.109176 2.154844 2.171750 2.174853 2.776101 2.624805 4.433178 4.925650 6.832936 7.201691 5.528819 5.779404 6.985828 6.781747 8.121838 6.990454 7.423091 8.770881 7.733310 8.594459 0.000000 5.673295 4.184997 7.231056 8.195244 8.778464 3.157073 2.766377 3.852876 2.355540 2.062276 2.177577 1.108933 3.518396 2.680654 4.756694 2.119138 2.480504 4.352934 4.869401 5.496158 5.461394 4.827920 6.206062 6.713944 6.655927 5.335725 7.029207 7.518090 6.376919 7.397499 2.482795 0.000000 4.326681 6.693752 9.131110 7.552497 9.451534 3.926142 4.428664 4.421512 4.841129 2.804761 2.184989 2.879487 1.109367 2.788699 2.178226 3.620691 3.956413 5.111768 5.796609 6.022973 5.362205 6.349544 7.556964 6.746382 6.474091 6.275358 7.726803 7.108345 6.926378 7.319795 3.088075 3.843374 0.000000 3.057099 5.899968 7.966306 6.149332 8.052218 3.076050 3.163920 5.316910 5.413984 3.266745 2.188678 2.734817 1.109056 3.524221 2.167660 2.684191 4.630245 3.967386 6.783977 7.298314 4.043900 5.255699 6.332481 5.367406 7.911552 7.550716 6.378721 8.687208 8.358547 8.895589 2.546073 3.766202 1.780769 0.000000 6.899459 7.729744 10.528315 9.935116 11.410167 5.745104 5.079018 5.653867 4.827964 4.095716 2.193928 3.515917 2.838640 1.103563 2.844707 4.697999 4.701010 6.991056 6.621485 6.439267 7.575152 7.920077 9.221229 8.927439 7.154073 5.973178 9.670897 7.422393 6.290181 7.020495 2.524311 3.691948 3.137082 3.872256 0.000000 7.103600 6.609947 9.616895 9.971187 10.966394 5.214186 4.537490 4.817374 3.385487 3.390396 2.201461 2.761558 3.541103 1.105071 4.160548 4.097535 3.634982 6.490583 5.617925 5.586858 7.371027 7.162420 8.521839 8.700206 6.586259 4.990352 9.210474 7.014642 5.541246 6.547753 2.528104 2.429364 3.809728 4.367717 1.784686 0.000000 6.543346 6.991504 9.956503 9.645157 11.003025 5.027087 5.058414 3.946229 3.464703 2.789812 2.196710 2.830348 2.844743 1.105480 3.572761 4.285550 3.158230 6.404876 4.879345 4.706429 7.117671 7.303724 8.675528 8.519892 5.429314 4.409572 9.213910 5.837001 4.900653 5.598858 3.101981 3.067688 2.602629 3.815053 1.787737 1.785667 0.000000 4.242605 4.870320 7.520407 7.120260 8.361979 2.531850 4.037033 2.364740 3.228772 1.020079 2.983076 2.160441 2.983167 3.655012 4.481947 2.821630 2.065996 3.855104 3.866493 4.617240 4.553047 4.826558 6.131528 5.917692 5.297333 5.179149 6.592235 6.335969 6.235922 6.751674 3.925117 2.992575 2.492237 3.016857 4.562635 4.188007 3.262566 0.000000 5.201916 7.819178 9.887960 7.971771 9.941861 5.370176 4.442884 7.166307 6.769273 5.110870 2.831719 4.234620 2.197183 3.532821 1.106165 4.478774 6.293221 6.186549 8.494901 8.676265 6.225756 7.335319 8.353530 7.397205 9.282484 8.575631 8.380596 9.755862 9.084522 9.663041 2.562243 4.899462 3.104850 2.551347 3.131915 4.348735 4.201327 5.156193 0.000000 5.998790 8.477110 10.872808 9.061887 11.098238 5.915654 5.465061 6.558204 6.389215 4.866753 2.902196 4.387670 2.207801 2.900854 1.104502 5.137031 5.863937 6.984897 7.765120 7.672888 7.140090 8.175771 9.329726 8.435315 8.113599 7.534022 9.444514 8.402910 7.843316 8.274124 3.185962 5.036659 2.530047 3.102045 2.278615 3.897701 3.216076 4.880747 1.787735 0.000000 4.778717 8.361514 10.352471 7.729378 10.094727 5.543444 5.349103 6.958012 7.153416 5.185227 3.544170 4.765890 2.194784 4.176481 1.105074 5.064088 6.405944 6.372939 8.326345 8.456091 6.190098 7.691010 8.681150 7.380961 8.813286 8.579393 8.545018 9.262858 9.039399 9.372181 3.777270 5.658823 2.537450 2.477354 3.860472 5.210119 4.418600 4.904714 1.785800 1.781546 0.000000 8.032009 6.586376 9.246125 10.321967 10.814102 5.973988 7.635288 2.051103 3.755464 4.296621 6.691481 5.646359 7.066128 6.576413 8.434140 6.459088 3.265584 6.975664 1.101145 2.179640 7.903069 7.292941 8.457384 8.989013 2.690577 3.438773 9.238213 4.088124 4.613465 4.874494 7.639744 5.706967 6.353336 7.299685 7.537683 6.623388 5.776998 4.296486 9.195211 8.487364 8.880054 0.000000 8.234889 5.877076 8.831000 10.553848 10.785364 5.709474 6.911548 2.119348 2.413918 3.879855 6.065946 4.943105 6.822431 5.829606 8.190917 5.858197 2.544430 6.779298 1.103356 2.178866 7.923452 6.935496 8.189091 9.043107 3.413292 2.718732 9.160529 4.596459 4.104921 4.873135 6.878043 4.668585 6.328586 7.136103 6.846139 5.596171 5.205502 4.304733 8.798360 8.205771 8.836469 1.812243 0.000000 9.076043 8.766427 11.448614 11.675115 12.672764 7.539741 9.131070 3.437196 5.255131 5.475656 7.456603 6.863046 7.558851 7.020978 8.654600 7.920042 4.666736 8.670391 2.748432 2.179220 9.387895 9.262547 10.458677 10.568517 1.097152 3.441079 11.060818 2.178323 3.920668 3.441783 8.524090 7.072128 6.622842 8.004344 7.745779 7.252953 5.991841 5.306317 9.585476 8.474129 8.967169 2.466125 3.732232 0.000000 9.256430 7.346151 10.533688 11.952459 12.462169 6.817232 7.381285 3.389275 2.602197 4.418873 5.729484 5.138319 6.688719 4.880196 7.749290 6.463807 3.214344 8.094331 2.740128 2.174636 9.218763 8.424331 9.790542 10.484230 3.436585 1.095782 10.740198 3.924097 2.184081 3.447110 6.490759 4.667212 6.259454 7.344889 5.686598 4.438243 4.239496 5.080166 8.321338 7.450866 8.541070 3.764712 2.516529 4.341208 0.000000 10.883254 10.880038 13.730889 13.720790 14.940880 9.477971 10.756416 5.415284 6.719418 7.108056 8.547742 8.327636 8.645749 7.721544 9.425841 9.605966 6.342896 10.727389 4.721709 3.449687 11.415158 11.418668 12.685456 12.680895 2.178136 3.924140 13.271905 1.095755 3.441898 2.180339 9.599166 8.468177 7.693402 9.325237 8.183107 7.934470 6.638699 7.044312 10.388620 8.963056 9.741092 4.784251 5.543838 2.507422 5.019844 0.000000 11.044775 9.777860 12.984742 13.968244 14.771820 8.922507 9.324654 5.390914 4.933122 6.337507 7.099278 6.982260 7.905635 5.849613 8.611411 8.453468 5.370893 10.276140 4.719691 3.447354 11.286219 10.757676 12.148505 12.620549 3.919241 2.176001 13.014936 3.441353 1.095730 2.179929 7.856746 6.599365 7.392534 8.775498 6.275451 5.485957 5.119690 6.884220 9.244014 8.011229 9.360395 5.569319 4.811126 5.016392 2.514910 4.348011 0.000000 11.760512 11.306537 14.402137 14.756469 15.879392 10.063450 10.841340 6.163655 6.598954 7.459983 8.395204 8.379025 8.800289 7.217081 9.406011 9.833037 6.618467 11.417623 5.449551 3.936179 12.247611 12.059811 13.420998 13.589964 3.441406 3.443892 14.133990 2.180505 2.181758 1.095944 9.310960 8.277166 8.037190 9.667257 7.526307 7.190576 6.263302 7.699285 10.232694 8.746920 9.924298 5.950460 5.948957 4.347224 4.353902 2.512047 2.512690 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1893955 0.0499440 0.0453227</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= 332 332 332 332 332 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 27966 NPrTT= 137182 LenC2= 20158 LenP2D= 57944.</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= 376 RedAO= T EigKep= 2.06D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 329 329 329 329 329 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.43578892243</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.38168110351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054107818917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.72568066223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343999558719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.76273566608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037055003849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.95503014996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192294483880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96006698008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005036830117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96176706282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001700082748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96222119127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000454128448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96224645855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025267278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96264831324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000401854685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96266099254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012679302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96265533554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005656996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96266310491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007769367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96266334682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96266335747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96266335789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96266335778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96266335798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.96266335790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000078</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">-3426.96266336</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.417170999533e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.577096222412e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.088555622634e+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=      447286 IEndB=      447286 NGot=   402653184 MDV=   402364291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402364291 LenY=   402222474</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">5.37523663e-01 2.36309664e-01 1.12296785e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">17 17 17 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014792694 -0.024916833 0.041789392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031911387 0.014309714 -0.039884689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012806149 0.023970829 -0.042590768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032863089 -0.005873238 0.038329196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047095909 0.018708217 -0.004283609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007150494 0.010979879 0.012401953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031950201 -0.041063712 -0.048024797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013509874 0.006571282 0.010143203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028903671 -0.033007433 -0.045327044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010745833 -0.013894615 -0.002235274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002181435 -0.003310708 -0.003582613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001930643 -0.001037036 -0.020669839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006361297 0.008356055 0.000884311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006000225 -0.005005459 0.000784509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056658 -0.001145458 0.006103030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041771391 0.016873212 0.036610700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043787808 0.023019763 0.039860340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008939746 0.002070704 0.001035390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169466 0.011861720 -0.003481102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003687046 0.008758179 -0.007845422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008290380 0.020026846 -0.034510216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020744118 -0.007678119 0.030637208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008472586 -0.016312597 0.026914042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021446695 0.002547970 -0.023622355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109404 0.004957626 0.002671534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323390 -0.007312403 -0.009972068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031096314 -0.011716844 0.002134911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003210159 0.005256830 0.009168030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003427058 -0.008866676 -0.002193386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008416731 -0.004422602 0.005402403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002797900 0.005814950 0.001012795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007530596 0.009326173 0.015757311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002120267 -0.000935073 -0.000907229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003972629 -0.004663823 0.002038878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000371050 -0.003372023 0.003942088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000642686 -0.002308263 -0.005098057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001504237 0.005300529 0.000827755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002461646 0.002527891 -0.002728739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004726991 -0.003037291 -0.003098278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004899291 -0.003670524 0.000973191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001319075 0.001789056 0.005391421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007515377 -0.001513581 -0.001876697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000656288 -0.000332592 0.001839730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002332344 0.004776846 0.000483456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000151278 0.001059480 -0.000282815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002045695 0.002223934 0.003873567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001976588 -0.003969912 -0.001329486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003916513 -0.001720868 0.002534138</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048024797</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016505790</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00615898886</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00620124708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042258221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00643653184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235284760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00643815480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001622961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00643273844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005416361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00644625022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013511779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00644655071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00644656607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00644656665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00644656698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00644656695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-3427.00644657</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.415163076078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.557229440067e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.990490938390e+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=      447286 IEndB=      447286 NGot=   402653184 MDV=   402364291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402364291 LenY=   402222474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="376">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V 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="376">-100.744763 -100.741774 -100.741478 -100.740857 -100.740367 -18.848693 -18.803094 -18.798107 -18.751742 -14.039509 -10.063288 -10.050732 -10.027428 -10.020273 -10.019867 -10.019321 -10.017861 -10.016794 -9.975296 -9.959583 -9.922741 -9.920089 -9.912841 -9.912747 -9.912139 -9.910587 -9.907787 -9.903453 -9.889787 -9.888211 -9.223473 -9.220453 -9.220281 -9.219658 -9.219167 -7.050007 -7.047037 -7.046917 -7.046304 -7.045812 -7.035313 -7.034521 -7.032232 -7.032117 -7.031503 -7.031484 -7.031178 -7.031010 -7.030542 -7.030050 -1.051028 -1.009977 -0.981615 -0.929400 -0.888993 -0.870527 -0.850323 -0.833785 -0.809581 -0.797134 -0.782814 -0.778141 -0.752044 -0.715951 -0.707036 -0.692784 -0.685369 -0.678979 -0.655401 -0.634396 -0.613387 -0.589033 -0.581593 -0.560376 -0.558088 -0.551728 -0.532771 -0.521386 -0.519054 -0.503113 -0.481075 -0.477905 -0.462724 -0.450135 -0.442182 -0.435855 -0.435137 -0.430962 -0.426912 -0.422794 -0.419431 -0.412642 -0.408920 -0.403222 -0.397237 -0.394087 -0.383171 -0.379980 -0.378445 -0.368458 -0.367632 -0.366681 -0.361307 -0.345641 -0.342083 -0.338299 -0.330594 -0.323775 -0.321287 -0.318174 -0.317461 -0.316126 -0.312905 -0.312512 -0.308330 -0.304205 -0.301773 -0.298605 -0.296704 -0.293157 -0.290115 -0.289761 -0.276256 -0.272597 -0.253556 -0.250124 -0.246759 -0.237259 -0.231098 -0.229524 -0.225030 -0.110235 -0.092673 -0.091163 -0.080119 -0.053710 -0.052857 -0.042622 -0.039403 -0.013386 -0.011043 0.012384 0.032285 0.044308 0.056056 0.074918 0.082964 0.086276 0.092785 0.098026 0.099058 0.108890 0.121594 0.123497 0.127272 0.130530 0.134479 0.135392 0.142114 0.143302 0.149535 0.153454 0.156740 0.159432 0.172268 0.173858 0.177528 0.181315 0.185002 0.190475 0.196269 0.200900 0.205282 0.207990 0.209811 0.218280 0.220837 0.225195 0.228350 0.234916 0.244978 0.253691 0.260143 0.266074 0.273768 0.275223 0.279176 0.281365 0.293020 0.293865 0.296742 0.308117 0.311827 0.314053 0.316485 0.317986 0.320793 0.326567 0.327053 0.332010 0.336530 0.339292 0.341609 0.343944 0.349640 0.353760 0.361833 0.364834 0.367189 0.368177 0.377465 0.380873 0.382822 0.386851 0.397284 0.401133 0.407399 0.416460 0.420245 0.424452 0.432847 0.436697 0.447717 0.452073 0.459194 0.462963 0.463669 0.466470 0.474016 0.479181 0.483346 0.489516 0.493695 0.496091 0.500389 0.505585 0.520959 0.535316 0.537260 0.556451 0.561072 0.579625 0.585859 0.598823 0.601907 0.607784 0.613644 0.619958 0.623618 0.630405 0.634659 0.647914 0.649269 0.654140 0.656756 0.665472 0.667889 0.694635 0.697783 0.704171 0.711961 0.716036 0.725925 0.743847 0.757834 0.771617 0.775791 0.777461 0.780043 0.792868 0.808032 0.820104 0.823408 0.831576 0.839825 0.852545 0.863837 0.869429 0.880563 0.899403 0.902671 0.908433 0.928169 0.932360 0.937206 0.943618 0.949740 0.966097 0.971701 0.980535 0.989148 1.004929 1.010616 1.021092 1.033324 1.046195 1.051891 1.072296 1.078367 1.091022 1.098759 1.112376 1.123341 1.129075 1.135111 1.149155 1.170849 1.175377 1.196325 1.213695 1.217593 1.226166 1.251936 1.258310 1.275485 1.288386 1.327029 1.343023 1.381863 1.423017 1.479499 1.530665 1.674492 1.716632 1.742268 1.746592 5.803653 5.812494 5.833733 5.837789 5.843966 5.855952 5.862371 5.869253 5.876041 5.878063 5.885920 5.895572 5.897637 5.945043 5.989420 8.610960 8.790273 8.850386 8.907142 8.940329 22.191792 22.296984 22.366821 22.398411 22.492005 22.495239 22.516482 22.525099 22.548625 22.591013 22.599589 22.606664 22.613334 22.636474 22.649269 22.658647 22.667291 22.669463 22.743191 22.770729 31.499830 41.511968 41.519312 41.523465 41.546626 217.490491 217.695171 217.763740 217.828060 217.855641</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="376">137.016850 137.016821 137.016823 137.016826 137.016820 29.114749 29.116148 29.116053 29.117566 22.044787 15.956076 15.958897 15.955501 15.955819 15.955175 15.955453 15.954876 15.954854 15.957031 15.957985 15.958916 15.955428 15.956336 15.954961 15.956108 15.955902 15.954767 15.958028 15.957457 15.956435 21.398570 21.398643 21.398421 21.398414 21.398419 20.478509 20.478522 20.478257 20.478248 20.478249 20.498227 20.498727 20.498381 20.498159 20.498151 20.498776 20.498798 20.498153 20.498804 20.498825 2.485640 2.405999 2.787046 2.750676 1.912525 2.017520 2.374993 2.529292 2.893821 3.036817 1.508838 2.563175 1.520580 1.990537 1.783133 2.518639 1.717044 1.608003 1.522639 1.787951 1.852356 2.085006 1.375326 1.701120 1.967671 1.437500 1.552893 1.395148 1.374569 1.567784 2.109686 1.573236 1.207145 2.073672 2.102570 1.431653 2.161120 1.647853 1.395196 1.370712 1.309587 1.466452 1.992002 1.907818 1.721101 1.866292 1.730040 1.544086 1.344281 1.440206 1.510422 1.432629 1.549450 1.704141 1.501892 1.189347 1.148879 1.213177 2.251057 2.254607 2.276161 1.481274 1.728465 2.341480 2.132749 1.582499 2.472835 1.556950 2.075404 1.832862 1.822797 1.666746 2.727073 2.271652 2.263660 2.021897 2.066183 2.286871 1.159721 1.627823 1.923190 2.793549 1.873027 1.839513 2.270352 2.791336 1.546817 1.377878 2.917598 2.418777 3.164432 3.015510 2.298657 2.059174 2.238028 1.641182 1.246920 1.483904 1.348130 1.401403 1.429098 1.345177 1.199464 1.457064 1.147724 1.339519 1.354876 1.928262 1.477103 1.654114 1.403150 1.256485 1.540348 1.301595 1.267805 1.403410 1.281889 1.444519 1.573298 1.454807 1.353856 1.448784 1.595923 1.562311 1.683000 1.433536 1.118556 1.414930 1.605939 1.530444 1.508679 1.486813 1.874517 1.544510 1.563612 1.563949 1.423949 1.417377 1.718923 1.468491 1.644723 1.585946 1.934139 1.717088 1.576419 1.999832 2.104416 2.734703 2.062104 2.027714 1.888592 1.949701 1.656961 1.968244 1.781261 1.634612 2.055354 1.819090 1.855314 1.744499 1.780950 1.855022 1.822177 1.806823 1.772946 1.926125 1.721181 2.050030 1.953048 1.715836 2.319922 2.195258 2.428135 2.324490 2.427999 2.265858 2.425788 2.420690 2.306981 2.509539 2.707698 2.603325 2.455060 1.988514 1.928077 3.016300 2.226161 2.188463 2.090408 2.427717 2.453529 2.156919 3.013554 2.386109 2.266277 2.739351 2.614698 2.917554 2.490818 2.757672 2.964498 2.970723 2.621635 2.588918 2.887330 2.562235 2.797835 2.367923 3.075729 2.866650 3.057306 2.725914 2.698260 2.648805 2.707370 2.653090 2.790072 2.648519 2.701538 2.639020 2.577655 2.864237 2.829551 2.841679 2.818751 2.765828 2.963679 2.874497 2.810591 2.991481 2.992648 2.961008 3.005555 2.915761 2.952089 3.175986 3.041677 3.003963 2.890754 2.871155 2.964443 2.969435 2.954625 2.973635 3.011299 2.772039 2.944736 3.138493 2.735725 2.860233 2.893305 2.692453 2.820390 3.618903 2.803505 2.689002 2.662010 3.910179 3.372279 3.060461 3.302991 3.208612 2.990116 2.896133 4.061026 3.006152 2.776972 2.879922 2.826623 3.011414 3.028312 3.798413 5.158474 5.150504 5.257941 5.416916 16.522307 16.518922 16.516016 16.523151 16.570897 16.518025 16.533520 16.539871 16.540427 16.540079 16.549288 16.592152 16.561770 16.517184 16.490506 34.775050 34.867782 34.905015 34.938770 34.931326 57.404970 57.409345 57.400751 57.402646 57.407739 57.407484 57.409668 57.412986 57.406512 57.398369 57.395859 57.400458 57.395912 57.398137 57.386400 57.377283 57.388583 57.392460 57.385844 57.381239 80.073484 105.845714 105.843402 105.841245 105.844377 561.722746 561.947791 562.022894 562.092788 562.121229</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.415163076078D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16806.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 05:22:56 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl Cl Cl Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.110503 0.118872 0.109471 0.105499 0.115072 -0.312864 -0.116423 -0.266304 -0.263781 -0.396034 0.008507 -0.238738 -0.418709 -0.740160 -0.725422 0.166839 0.293103 0.887009 -0.501489 0.477643 -0.470356 -0.383972 -0.129004 -0.114115 -0.411019 -0.361345 -0.162238 -0.228959 -0.242573 -0.237662 0.209749 0.283194 0.213426 0.246087 0.220210 0.227518 0.235399 0.349727 0.217174 0.217473 0.222496 0.221651 0.242445 0.239463 0.284928 0.230930 0.233287 0.233491</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="126">-18.84869 -18.80309 -18.79811 -18.75174 -14.03951 -10.06329 -10.05073 -10.02743 -10.02027 -10.01987 -10.01932 -10.01786 -10.01679 -9.97530 -9.95958 -9.92274 -9.92009 -9.91284 -9.91275 -9.91214 -9.91059 -9.90779 -9.90345 -9.88979 -9.88821 -9.22347 -9.22045 -9.22028 -9.21966 -9.21917 -7.05001 -7.04704 -7.04692 -7.04630 -7.04581 -7.03531 -7.03452 -7.03223 -7.03212 -7.03150 -7.03148 -7.03118 -7.03101 -7.03054 -7.03005 -1.05103 -1.00998 -0.98161 -0.92940 -0.88899 -0.87053 -0.85032 -0.83379 -0.80958 -0.79713 -0.78281 -0.77814 -0.75204 -0.71595 -0.70704 -0.69278 -0.68537 -0.67898 -0.65540 -0.63440 -0.61339 -0.58903 -0.58159 -0.56038 -0.55809 -0.55173 -0.53277 -0.52139 -0.51905 -0.50311 -0.48107 -0.47790 -0.46272 -0.45013 -0.44218 -0.43585 -0.43514 -0.43096 -0.42691 -0.42279 -0.41943 -0.41264 -0.40892 -0.40322 -0.39724 -0.39409 -0.38317 -0.37998 -0.37845 -0.36846 -0.36763 -0.36668 -0.36131 -0.34564 -0.34208 -0.33830 -0.33059 -0.32378 -0.32129 -0.31817 -0.31746 -0.31613 -0.31291 -0.31251 -0.30833 -0.30421 -0.30177 -0.29860 -0.29670 -0.29316 -0.29012 -0.28976 -0.27626 -0.27260 -0.25356 -0.25012 -0.24676 -0.23726 -0.23110 -0.22952 -0.22503</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="376">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
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                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.55042924e-01 1.95530725e-01 1.03727129e+00</array>
                  </module>
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                         size="3"
                         units="nonsi:debye">0.7550429 0.1955307 1.0372713</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
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                     </property>
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                        id="a12"
                        x3="0.31028205"
                        y3="-1.75286338"
                        z3="-0.45037629"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.01569351"
                        y3="-2.74213758"
                        z3="1.91860312"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.03560359"
                        y3="-3.38975533"
                        z3="0.45343397"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.00302256"
                        y3="-4.00738258"
                        z3="2.80396276"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.18833283"
                        y3="-1.56910838"
                        z3="-0.69734114"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.98699951"
                        y3="0.0390033"
                        z3="-0.73302015"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.96138696"
                        y3="0.1093077"
                        z3="-0.57368561"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.570495"
                        y3="1.91785189"
                        z3="-0.7522649"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.89011877"
                        y3="1.40948063"
                        z3="-0.21332812"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.9078288"
                        y3="0.12018689"
                        z3="0.47359218"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.33752395"
                        y3="0.53957027"
                        z3="-1.86650213"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.65782278"
                        y3="0.9750219"
                        z3="-2.113827"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.22929606"
                        y3="0.55848491"
                        z3="0.23589535"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.50226226"
                        y3="2.0392704"
                        z3="0.90009081"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.53084097"
                        y3="0.29580419"
                        z3="-0.81683178"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.60524296"
                        y3="0.98506852"
                        z3="-1.06096701"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.73171979"
                        y3="1.56354737"
                        z3="1.40814432"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.75982304"
                        y3="-0.18059684"
                        z3="-0.30944318"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.36313448"
                        y3="0.45160629"
                        z3="0.80334311"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.0546664"
                        y3="-3.82042362"
                        z3="0.03476473"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.75099597"
                        y3="-1.99230654"
                        z3="-1.43940186"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.64086636"
                        y3="-1.96373904"
                        z3="2.40228738"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.01611968"
                        y3="-2.33859452"
                        z3="1.86841683"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.21034526"
                        y3="-4.31098498"
                        z3="1.0353723"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.38502423"
                        y3="-3.57084444"
                        z3="-0.57918121"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.6617256"
                        y3="-2.58767111"
                        z3="0.88554206"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.62914726"
                        y3="-0.03640479"
                        z3="0.82225801"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.59489176"
                        y3="-4.81127848"
                        z3="2.33508023"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.02149976"
                        y3="-4.39799354"
                        z3="2.97732008"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.44157305"
                        y3="-3.79008874"
                        z3="3.79204457"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.39840152"
                        y3="2.97398724"
                        z3="-0.49248958"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.48824985"
                        y3="1.7681177"
                        z3="-1.84231576"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.01354613"
                        y3="2.90201451"
                        z3="1.3697406"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.05237401"
                        y3="-0.19585331"
                        z3="-1.67127861"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.19757229"
                        y3="2.05868194"
                        z3="2.26750613"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.24814102"
                        y3="-1.04010529"
                        z3="-0.78211011"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.31851105"
                        y3="0.0833734"
                        z3="1.19417852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">495.48329999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17,26H,3,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,30,28,29,25,26,19,11,20,27,23,24,22,21,12,18,16,17,5,3,4,2,1,10,7,9,8,6/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1/rA:48ClClClClClOO1OO1NCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s11;s11;s13;s6s7s12;s8s9s10;s6;s8;s19;s1s18;s2s18;s3s22;s4s21;s20;s20;s5s23s24;s25;s26;s28s29;s11;s12;s13;s13;s14;s14;s14;s10;s15;s15;s15;s19;s19;s25;s26;s28;s29;s30;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114665</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H18Cl5NO4)]</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="-3.39526"
                        y3="-0.43348"
                        z3="2.1053"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.10229"
                        y3="0.53347"
                        z3="-3.16955"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-5.12895"
                        y3="1.52044"
                        z3="-3.75782"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-6.42492"
                        y3="0.57233"
                        z3="1.57571"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-7.28441"
                        y3="1.54167"
                        z3="-1.37047"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.62672"
                        y3="-0.25127"
                        z3="-0.30698"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.96675"
                        y3="-2.41886"
                        z3="-1.14825"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.40231"
                        y3="1.22318"
                        z3="-0.10582"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.46319"
                        y3="-0.41707"
                        z3="-1.80764"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.97993"
                        y3="-0.54181"
                        z3="0.00858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.54215"
                        y3="-2.99855"
                        z3="0.48042"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.31028"
                        y3="-1.75286"
                        z3="-0.45038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.01569"
                        y3="-2.74214"
                        z3="1.9186"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0356"
                        y3="-3.38976"
                        z3="0.45343"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.00302"
                        y3="-4.00738"
                        z3="2.80396"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.18833"
                        y3="-1.56911"
                        z3="-0.69734"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.9870"
                        y3="0.0390"
                        z3="-0.73302"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.96139"
                        y3="0.10931"
                        z3="-0.57369"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5705"
                        y3="1.91785"
                        z3="-0.75227"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.89012"
                        y3="1.40948"
                        z3="-0.21333"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.90783"
                        y3="0.12019"
                        z3="0.47359"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.33752"
                        y3="0.53957"
                        z3="-1.8665"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.65782"
                        y3="0.97502"
                        z3="-2.11383"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.2293"
                        y3="0.55849"
                        z3="0.2359"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.50226"
                        y3="2.03927"
                        z3="0.90009"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.53084"
                        y3="0.2958"
                        z3="-0.81683"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.60524"
                        y3="0.98507"
                        z3="-1.06097"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.73172"
                        y3="1.56355"
                        z3="1.40814"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.75982"
                        y3="-0.1806"
                        z3="-0.30944"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.36313"
                        y3="0.45161"
                        z3="0.80334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.05467"
                        y3="-3.82042"
                        z3="0.03477"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7510"
                        y3="-1.99231"
                        z3="-1.4394"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.64087"
                        y3="-1.96374"
                        z3="2.40229"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.01612"
                        y3="-2.3386"
                        z3="1.86842"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.21035"
                        y3="-4.31099"
                        z3="1.03537"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.38502"
                        y3="-3.57084"
                        z3="-0.57918"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.66173"
                        y3="-2.58767"
                        z3="0.88554"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.62915"
                        y3="-0.03641"
                        z3="0.82226"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.59489"
                        y3="-4.81128"
                        z3="2.33508"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.0215"
                        y3="-4.39799"
                        z3="2.97732"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.44157"
                        y3="-3.79009"
                        z3="3.79205"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3984"
                        y3="2.97399"
                        z3="-0.49249"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.48825"
                        y3="1.76812"
                        z3="-1.84232"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.01355"
                        y3="2.90202"
                        z3="1.36974"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.05237"
                        y3="-0.19585"
                        z3="-1.67128"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.19757"
                        y3="2.05868"
                        z3="2.26751"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.24814"
                        y3="-1.04011"
                        z3="-0.78211"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.31851"
                        y3="0.08337"
                        z3="1.19418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 18 Cl 5 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">495.48329999999976</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/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17,26H,3,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,30,28,29,25,26,19,11,20,27,23,24,22,21,12,18,16,17,5,3,4,2,1,10,7,9,8,6/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1/rA:48ClClClClClOO1OO1NCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s11;s11;s13;s6s7s12;s8s9s10;s6;s8;s19;s1s18;s2s18;s3s22;s4s21;s20;s20;s5s23s24;s25;s26;s28s29;s11;s12;s13;s13;s14;s14;s14;s10;s15;s15;s15;s19;s19;s25;s26;s28;s29;s30;/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-8103.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=000114665-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000114665</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 35 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 3 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000283 0.000064 0.102188 0.024777</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">-2.493722e-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">3739.6338506444</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">852</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">131</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">131</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.395256"
                                 y3="-0.433483"
                                 z3="2.105303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.102289"
                                 y3="0.533473"
                                 z3="-3.169547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-5.128946"
                                 y3="1.520441"
                                 z3="-3.757821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-6.424919"
                                 y3="0.572333"
                                 z3="1.57571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-7.284408"
                                 y3="1.541666"
                                 z3="-1.370466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.626717"
                                 y3="-0.251271"
                                 z3="-0.306976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.966747"
                                 y3="-2.418859"
                                 z3="-1.148246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.402307"
                                 y3="1.223185"
                                 z3="-0.105821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.463185"
                                 y3="-0.417069"
                                 z3="-1.807641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.979926"
                                 y3="-0.541814"
                                 z3="0.008577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.542154"
                                 y3="-2.998552"
                                 z3="0.480415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.310282"
                                 y3="-1.752863"
                                 z3="-0.450376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.015694"
                                 y3="-2.742138"
                                 z3="1.918603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.035604"
                                 y3="-3.389755"
                                 z3="0.453434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.003023"
                                 y3="-4.007383"
                                 z3="2.803963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.188333"
                                 y3="-1.569108"
                                 z3="-0.697341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.9870"
                                 y3="0.039003"
                                 z3="-0.73302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.961387"
                                 y3="0.109308"
                                 z3="-0.573686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.570495"
                                 y3="1.917852"
                                 z3="-0.752265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.890119"
                                 y3="1.409481"
                                 z3="-0.213328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.907829"
                                 y3="0.120187"
                                 z3="0.473592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.337524"
                                 y3="0.53957"
                                 z3="-1.866502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.657823"
                                 y3="0.975022"
                                 z3="-2.113827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.229296"
                                 y3="0.558485"
                                 z3="0.235895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.502262"
                                 y3="2.03927"
                                 z3="0.900091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.530841"
                                 y3="0.295804"
                                 z3="-0.816832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.605243"
                                 y3="0.985069"
                                 z3="-1.060967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.73172"
                                 y3="1.563547"
                                 z3="1.408144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.759823"
                                 y3="-0.180597"
                                 z3="-0.309443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.363134"
                                 y3="0.451606"
                                 z3="0.803343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.054666"
                                 y3="-3.820424"
                                 z3="0.034765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.750996"
                                 y3="-1.992307"
                                 z3="-1.439402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.640866"
                                 y3="-1.963739"
                                 z3="2.402287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.01612"
                                 y3="-2.338595"
                                 z3="1.868417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.210345"
                                 y3="-4.310985"
                                 z3="1.035372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.385024"
                                 y3="-3.570844"
                                 z3="-0.579181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.661726"
                                 y3="-2.587671"
                                 z3="0.885542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.629147"
                                 y3="-0.036405"
                                 z3="0.822258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.594892"
                                 y3="-4.811278"
                                 z3="2.33508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.0215"
                                 y3="-4.397994"
                                 z3="2.97732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.441573"
                                 y3="-3.790089"
                                 z3="3.792045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.398402"
                                 y3="2.973987"
                                 z3="-0.49249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.48825"
                                 y3="1.768118"
                                 z3="-1.842316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.013546"
                                 y3="2.902015"
                                 z3="1.369741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.052374"
                                 y3="-0.195853"
                                 z3="-1.671279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.197572"
                                 y3="2.058682"
                                 z3="2.267506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.248141"
                                 y3="-1.040105"
                                 z3="-0.78211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.318511"
                                 y3="0.083373"
                                 z3="1.194179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 Cl 5 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">495.48329999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17,26H,3,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,30,28,29,25,26,19,11,20,27,23,24,22,21,12,18,16,17,5,3,4,2,1,10,7,9,8,6/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1/rA:48ClClClClClOO1OO1NCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s11;s11;s13;s6s7s12;s8s9s10;s6;s8;s19;s1s18;s2s18;s3s22;s4s21;s20;s20;s5s23s24;s25;s26;s28s29;s11;s12;s13;s13;s14;s14;s14;s10;s15;s15;s15;s19;s19;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.516413 0.000000 6.418701 3.237410 0.000000 3.235891 6.419042 5.570010 0.000000 5.577427 5.577410 3.216509 3.218428 0.000000 2.996668 3.006045 5.226175 5.219729 6.029519 0.000000 4.070373 3.580544 5.685725 6.020171 6.634204 2.349850 0.000000 6.422255 5.491221 8.375275 9.009499 9.774109 4.295057 5.782713 0.000000 7.045050 4.858176 8.074503 9.561609 9.952052 4.359677 4.905738 2.364388 0.000000 4.852856 4.555959 7.467059 7.650422 8.633763 2.641700 3.680274 2.269686 2.348248 0.000000 4.972227 5.726299 8.399126 7.905125 9.235497 3.587693 3.046829 4.650474 3.948369 2.539653 0.000000 4.690764 4.294383 7.158136 7.407732 8.329454 2.455057 2.472940 3.654059 2.874283 1.457978 1.572221 0.000000 4.123024 6.411299 8.766909 7.251537 9.080773 3.722249 3.666080 5.051534 5.028027 3.069099 1.552834 2.584088 0.000000 6.400192 6.755729 9.652744 9.409468 10.700848 4.882714 4.418917 4.661164 3.759275 3.069710 1.544073 2.544214 2.578016 0.000000 4.980882 7.793236 9.997547 7.987543 10.066005 5.142215 4.692905 6.448430 6.341107 4.558365 2.589841 3.970893 1.544302 3.168254 0.000000 3.743657 3.371641 5.868584 6.097078 6.876928 1.442657 1.237465 4.586883 3.986671 2.501000 2.534759 1.529903 3.109476 3.877217 4.429858 0.000000 6.103114 4.785755 7.872786 8.739282 9.413997 3.650305 4.673929 1.402906 1.260779 1.378953 3.575856 2.470234 4.318784 3.628556 5.728844 3.559499 0.000000 2.767643 2.767031 4.102234 4.102481 4.623312 1.408011 2.776879 5.498075 5.587996 4.036947 4.800492 3.766524 4.817184 6.186141 6.094537 2.444605 4.951451 0.000000 7.887722 6.319829 9.212577 10.350758 10.878998 5.649282 7.044495 1.505030 2.791381 3.652381 5.904352 4.918768 6.440936 5.655112 7.777019 5.899860 2.457214 6.779986 0.000000 8.798864 7.642015 10.628142 11.486146 12.230108 6.725773 7.908658 2.497093 3.430470 4.375660 6.230316 5.570594 6.748414 5.623655 7.894946 6.786298 3.252136 7.966584 1.513374 0.000000 1.797710 4.086960 4.621330 2.784752 4.101517 2.439414 3.583980 6.431962 6.788408 4.954254 5.434053 4.706856 5.067050 6.902499 6.145098 3.408880 6.017600 1.411617 7.788431 8.918409 0.000000 4.089670 1.795486 2.783593 4.624057 4.102212 2.446306 3.338746 6.042598 5.879358 4.829667 5.751367 4.535102 6.028325 7.049270 7.324430 3.229935 5.466800 1.413498 7.131754 8.437052 2.444825 0.000000 4.623745 2.800047 1.795036 4.110653 2.787942 3.735788 4.437642 7.344325 7.262260 6.212053 7.039825 5.906818 7.205521 8.393097 8.410262 4.529502 6.851017 2.449365 8.393330 9.744940 2.826300 1.412083 0.000000 2.800427 4.623401 4.109160 1.795776 2.787566 3.732156 4.628677 7.668113 8.018853 6.310053 6.783947 6.041541 6.421490 8.271318 7.404005 4.661219 7.299561 2.449611 8.958831 10.165065 1.412402 2.828291 2.453829 0.000000 9.313048 8.755488 11.618430 12.036030 12.996229 7.584585 8.936257 3.359699 4.754093 5.282832 7.082263 6.569680 7.348582 6.456898 8.392161 7.767641 4.361787 8.805119 2.544945 1.418117 9.613251 9.383227 10.650993 10.853581 0.000000 9.420506 7.991022 11.125656 12.195939 12.887563 7.196519 7.980793 3.339655 3.301576 4.700397 6.117404 5.620103 6.865023 5.235800 7.885705 6.974201 3.554122 8.497755 2.545224 1.419513 9.528091 8.933595 10.293319 10.814702 2.447103 0.000000 4.113587 4.113482 2.790431 2.791825 1.795880 4.233876 4.983272 8.067829 8.223323 6.843957 7.485692 6.546948 7.373252 8.933926 8.444815 5.115187 7.657986 2.827433 9.228193 10.538085 2.446243 2.447428 1.416411 1.416037 11.328449 11.160065 0.000000 10.345521 10.002801 12.936941 13.194989 14.288912 8.723455 9.902425 4.599104 5.699518 6.282871 7.744944 7.462408 7.994029 6.892037 8.846408 8.773473 5.424130 9.999939 3.845288 2.458537 10.777601 10.637740 11.936177 12.060275 1.412798 2.828392 12.594912 0.000000 10.441292 9.339546 12.495106 13.340095 14.189164 8.386838 9.048007 4.582577 4.556491 5.799899 6.871983 6.639914 7.550428 5.761851 8.366118 8.077847 4.796611 9.729121 3.843357 2.456294 10.700580 10.242045 11.616966 12.024251 2.823516 1.412373 12.442605 2.448047 0.000000 10.872968 10.265709 13.341615 13.810197 14.848036 9.085387 9.954645 5.102129 5.619727 6.508754 7.650728 7.494946 8.088800 6.577315 8.834947 8.914198 5.606556 10.421569 4.353608 2.840237 11.280655 11.029048 12.380923 12.605662 2.448036 2.450824 13.112553 1.414525 1.414905 0.000000 5.188260 5.780726 8.285944 7.889927 9.110206 3.914969 2.649519 5.611994 4.617018 3.438074 1.109176 2.154845 2.171750 2.174854 2.776101 2.624805 4.433178 4.925651 6.832936 7.201691 5.528820 5.779405 6.985829 6.781747 8.121838 6.990453 7.423092 8.770881 7.733310 8.594458 0.000000 5.673295 4.184997 7.231057 8.195245 8.778464 3.157074 2.766378 3.852876 2.355539 2.062276 2.177577 1.108934 3.518396 2.680654 4.756694 2.119139 2.480504 4.352934 4.869402 5.496159 5.461394 4.827920 6.206063 6.713945 6.655927 5.335725 7.029207 7.518090 6.376920 7.397499 2.482795 0.000000 4.326680 6.693751 9.131110 7.552497 9.451534 3.926141 4.428664 4.421512 4.841129 2.804760 2.184988 2.879486 1.109367 2.788699 2.178226 3.620690 3.956413 5.111767 5.796609 6.022973 5.362205 6.349543 7.556964 6.746382 6.474090 6.275358 7.726802 7.108345 6.926378 7.319795 3.088075 3.843373 0.000000 3.057099 5.899968 7.966307 6.149332 8.052219 3.076050 3.163920 5.316910 5.413984 3.266746 2.188678 2.734817 1.109056 3.524221 2.167661 2.684191 4.630246 3.967387 6.783978 7.298315 4.043900 5.255699 6.332482 5.367407 7.911552 7.550716 6.378721 8.687208 8.358548 8.895589 2.546074 3.766202 1.780769 0.000000 6.899459 7.729743 10.528315 9.935117 11.410167 5.745104 5.079018 5.653867 4.827964 4.095716 2.193928 3.515917 2.838639 1.103563 2.844707 4.697999 4.701009 6.991056 6.621485 6.439268 7.575152 7.920076 9.221229 8.927439 7.154073 5.973178 9.670897 7.422393 6.290181 7.020495 2.524310 3.691947 3.137082 3.872256 0.000000 7.103599 6.609946 9.616896 9.971187 10.966394 5.214185 4.537490 4.817373 3.385487 3.390396 2.201461 2.761558 3.541102 1.105071 4.160548 4.097535 3.634981 6.490582 5.617925 5.586858 7.371027 7.162420 8.521838 8.700206 6.586258 4.990352 9.210474 7.014642 5.541245 6.547752 2.528103 2.429363 3.809728 4.367717 1.784686 0.000000 6.543346 6.991504 9.956504 9.645158 11.003026 5.027087 5.058414 3.946229 3.464703 2.789812 2.196710 2.830348 2.844743 1.105479 3.572761 4.285551 3.158230 6.404876 4.879345 4.706429 7.117672 7.303724 8.675528 8.519892 5.429313 4.409572 9.213910 5.837001 4.900652 5.598857 3.101981 3.067688 2.602630 3.815054 1.787737 1.785667 0.000000 4.242605 4.870319 7.520407 7.120260 8.361979 2.531849 4.037033 2.364740 3.228772 1.020079 2.983075 2.160440 2.983167 3.655011 4.481947 2.821630 2.065996 3.855104 3.866493 4.617240 4.553047 4.826557 6.131528 5.917691 5.297333 5.179149 6.592235 6.335969 6.235922 6.751673 3.925117 2.992575 2.492237 3.016858 4.562635 4.188006 3.262567 0.000000 5.201916 7.819177 9.887960 7.971771 9.941861 5.370176 4.442884 7.166306 6.769272 5.110870 2.831719 4.234620 2.197182 3.532822 1.106165 4.478774 6.293221 6.186549 8.494901 8.676265 6.225756 7.335318 8.353529 7.397204 9.282483 8.575631 8.380596 9.755862 9.084522 9.663040 2.562242 4.899462 3.104850 2.551346 3.131915 4.348735 4.201327 5.156192 0.000000 5.998791 8.477110 10.872809 9.061888 11.098239 5.915654 5.465061 6.558204 6.389215 4.866753 2.902197 4.387670 2.207801 2.900854 1.104502 5.137031 5.863937 6.984898 7.765120 7.672888 7.140091 8.175772 9.329726 8.435315 8.113598 7.534022 9.444514 8.402910 7.843316 8.274123 3.185961 5.036659 2.530048 3.102045 2.278615 3.897701 3.216076 4.880747 1.787736 0.000000 4.778718 8.361515 10.352472 7.729379 10.094727 5.543444 5.349103 6.958012 7.153416 5.185227 3.544170 4.765890 2.194785 4.176481 1.105074 5.064089 6.405945 6.372940 8.326346 8.456091 6.190098 7.691010 8.681150 7.380961 8.813285 8.579394 8.545019 9.262858 9.039399 9.372181 3.777270 5.658823 2.537451 2.477354 3.860472 5.210119 4.418601 4.904714 1.785800 1.781546 0.000000 8.032009 6.586376 9.246126 10.321968 10.814103 5.973987 7.635288 2.051104 3.755465 4.296621 6.691481 5.646359 7.066128 6.576413 8.434141 6.459088 3.265584 6.975664 1.101145 2.179640 7.903069 7.292941 8.457385 8.989014 2.690577 3.438773 9.238213 4.088124 4.613465 4.874494 7.639745 5.706967 6.353336 7.299686 7.537683 6.623388 5.776998 4.296486 9.195211 8.487364 8.880055 0.000000 8.234889 5.877076 8.831001 10.553849 10.785364 5.709474 6.911548 2.119349 2.413919 3.879856 6.065946 4.943105 6.822431 5.829606 8.190917 5.858197 2.544431 6.779299 1.103357 2.178866 7.923452 6.935496 8.189092 9.043107 3.413292 2.718732 9.160529 4.596459 4.104921 4.873135 6.878044 4.668586 6.328586 7.136104 6.846139 5.596171 5.205502 4.304733 8.798360 8.205771 8.836470 1.812243 0.000000 9.076043 8.766427 11.448615 11.675116 12.672764 7.539740 9.131071 3.437197 5.255132 5.475657 7.456604 6.863047 7.558852 7.020978 8.654601 7.920042 4.666736 8.670391 2.748433 2.179220 9.387896 9.262547 10.458677 10.568517 1.097152 3.441080 11.060818 2.178324 3.920668 3.441784 8.524091 7.072129 6.622843 8.004345 7.745780 7.252953 5.991841 5.306317 9.585476 8.474130 8.967170 2.466125 3.732233 0.000000 9.256430 7.346150 10.533689 11.952460 12.462169 6.817232 7.381286 3.389275 2.602197 4.418873 5.729485 5.138319 6.688719 4.880196 7.749290 6.463808 3.214344 8.094331 2.740128 2.174637 9.218763 8.424331 9.790543 10.484230 3.436585 1.095781 10.740198 3.924097 2.184082 3.447110 6.490759 4.667212 6.259454 7.344890 5.686598 4.438243 4.239496 5.080166 8.321338 7.450866 8.541071 3.764711 2.516529 4.341209 0.000000 10.883253 10.880038 13.730889 13.720790 14.940880 9.477970 10.756416 5.415284 6.719419 7.108056 8.547742 8.327636 8.645749 7.721544 9.425840 9.605966 6.342895 10.727389 4.721709 3.449687 11.415158 11.418668 12.685456 12.680894 2.178136 3.924140 13.271905 1.095755 3.441898 2.180339 9.599165 8.468177 7.693402 9.325237 8.183107 7.934470 6.638699 7.044312 10.388619 8.963056 9.741092 4.784251 5.543837 2.507421 5.019844 0.000000 11.044775 9.777860 12.984742 13.968244 14.771821 8.922506 9.324654 5.390914 4.933122 6.337507 7.099278 6.982260 7.905634 5.849612 8.611411 8.453468 5.370893 10.276140 4.719691 3.447354 11.286219 10.757676 12.148505 12.620549 3.919240 2.176000 13.014936 3.441352 1.095729 2.179928 7.856745 6.599365 7.392535 8.775499 6.275451 5.485957 5.119690 6.884221 9.244014 8.011229 9.360396 5.569318 4.811126 5.016392 2.514911 4.348011 0.000000 11.760511 11.306536 14.402138 14.756469 15.879392 10.063449 10.841340 6.163655 6.598955 7.459983 8.395204 8.379025 8.800288 7.217080 9.406010 9.833037 6.618466 11.417623 5.449552 3.936180 12.247612 12.059811 13.420998 13.589964 3.441407 3.443893 14.133990 2.180505 2.181758 1.095944 9.310959 8.277166 8.037190 9.667257 7.526307 7.190575 6.263302 7.699285 10.232694 8.746920 9.924298 5.950460 5.948957 4.347224 4.353903 2.512047 2.512690 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H18Cl5NO4</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="2.175474"
                                 y3="2.37814"
                                 z3="1.39992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.523864"
                                 y3="-2.333188"
                                 z3="-1.394647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="4.652566"
                                 y3="-3.048451"
                                 z3="-0.96986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="5.302005"
                                 y3="1.694391"
                                 z3="1.877715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="6.534351"
                                 y3="-1.02563"
                                 z3="0.677263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.693096"
                                 y3="0.250311"
                                 z3="-0.10172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.984674"
                                 y3="1.095327"
                                 z3="-2.274903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.232994"
                                 y3="-1.066166"
                                 z3="1.038553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.212887"
                                 y3="-1.256527"
                                 z3="-1.318074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.945488"
                                 y3="0.355954"
                                 z3="-0.174452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.717119"
                                 y3="2.378189"
                                 z3="-1.693744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.307883"
                                 y3="0.895172"
                                 z3="-1.369611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.33409"
                                 y3="3.341528"
                                 z3="-0.537647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.220584"
                                 y3="2.432513"
                                 z3="-2.041308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.497028"
                                 y3="4.833721"
                                 z3="-0.900522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.217236"
                                 y3="0.774768"
                                 z3="-1.358606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.827844"
                                 y3="-0.70076"
                                 z3="-0.253917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.068846"
                                 y3="-0.021348"
                                 z3="0.024806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.278302"
                                 y3="-2.147015"
                                 z3="1.103441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.677874"
                                 y3="-1.574077"
                                 z3="1.046484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.895324"
                                 y3="0.865094"
                                 z3="0.748559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.608914"
                                 y3="-1.218282"
                                 z3="-0.498311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.973033"
                                 y3="-1.526634"
                                 z3="-0.30318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.25974"
                                 y3="0.562158"
                                 z3="0.952219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.365839"
                                 y3="-1.237534"
                                 z3="2.240007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.318564"
                                 y3="-1.367157"
                                 z3="-0.203203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.799826"
                                 y3="-0.63538"
                                 z3="0.423664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.670555"
                                 y3="-0.697958"
                                 z3="2.189305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.622779"
                                 y3="-0.827569"
                                 z3="-0.254842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.301761"
                                 y3="-0.492002"
                                 z3="0.940288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.128656"
                                 y3="2.661994"
                                 z3="-2.590091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.653323"
                                 y3="0.264608"
                                 z3="-2.213883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.957535"
                                 y3="3.111111"
                                 z3="0.350565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.279511"
                                 y3="3.165123"
                                 z3="-0.243113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.514963"
                                 y3="3.449861"
                                 z3="-2.351463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.467055"
                                 y3="1.742361"
                                 z3="-2.868425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.837903"
                                 y3="2.148093"
                                 z3="-1.169467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.653546"
                                 y3="0.670125"
                                 z3="0.75109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.903834"
                                 y3="5.088573"
                                 z3="-1.798726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.550874"
                                 y3="5.094678"
                                 z3="-1.103586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.149032"
                                 y3="5.478651"
                                 z3="-0.073387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.069029"
                                 y3="-2.62872"
                                 z3="2.071266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.088316"
                                 y3="-2.847468"
                                 z3="0.272377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.877317"
                                 y3="-1.39719"
                                 z3="3.209337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.782506"
                                 y3="-1.618853"
                                 z3="-1.125173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.194409"
                                 y3="-0.443356"
                                 z3="3.117439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.110376"
                                 y3="-0.672236"
                                 z3="-1.22373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.315101"
                                 y3="-0.076599"
                                 z3="0.89935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 Cl 5 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">495.48329999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17,26H,3,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,30,28,29,25,26,19,11,20,27,23,24,22,21,12,18,16,17,5,3,4,2,1,10,7,9,8,6/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1/rA:48ClClClClClOO1OO1NCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s11;s11;s13;s6s7s12;s8s9s10;s6;s8;s19;s1s18;s2s18;s3s22;s4s21;s20;s20;s5s23s24;s25;s26;s28s29;s11;s12;s13;s13;s14;s14;s14;s10;s15;s15;s15;s19;s19;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1893955 0.0499440 0.0453227</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= 27966 NPrTT= 137182 LenC2= 20158 LenP2D= 57944.</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= 376 RedAO= T EigKep= 2.06D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 329 329 329 329 329 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.49815762631</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3425.88185770041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.616299925903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.57435895594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.692501255529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.79275927676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218400320821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.94809031973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155331042974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3426.99812850460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050038184866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00438382765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006255323051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00578116676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001397339109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00588869144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107524685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00591021233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021520884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00633063416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000420421829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00633607588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005441723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00633280543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003270448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00633996725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007161820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00634023408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00634024017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00634024104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00634024101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3427.00634024113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</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">-3427.00634024</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.415163631389e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.557229479799e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.990490975716e+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=      447898 IEndB=      447898 NGot=   402653184 MDV=   402363679</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402363679 LenY=   402221862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652324 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= 590000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 3.21D-14 1.00D-09 XBig12= 5.71D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 3.21D-14 1.00D-09 XBig12= 1.99D+02 3.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 3.21D-14 1.00D-09 XBig12= 1.32D+00 2.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 3.21D-14 1.00D-09 XBig12= 2.92D-03 5.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 4 Test12= 3.21D-14 1.00D-09 XBig12= 9.56D-07 9.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 3.21D-14 1.00D-09 XBig12= 1.65D-10 1.22D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.21D-14 1.00D-09 XBig12= 2.70D-14 2.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 3.21D-14 1.00D-09 XBig12= 1.31D-16 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 722 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 289.53 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">376.586 -22.973 263.557 20.485 30.659 228.434</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">591.430 -41.933 462.499 44.874 96.236 464.832</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">PT11334.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 06:10:24 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="131">-100.74478 -100.74177 -100.74148 -100.74086 -100.74037 -18.84870 -18.80308 -18.79810 -18.75173 -14.03951 -10.06328 -10.05072 -10.02742 -10.02028 -10.01987 -10.01933 -10.01786 -10.01680 -9.97528 -9.95958 -9.92273 -9.92007 -9.91283 -9.91273 -9.91212 -9.91057 -9.90776 -9.90345 -9.88979 -9.88821 -9.22349 -9.22045 -9.22028 -9.21966 -9.21917 -7.05002 -7.04704 -7.04692 -7.04631 -7.04582 -7.03533 -7.03454 -7.03223 -7.03212 -7.03151 -7.03148 -7.03118 -7.03101 -7.03055 -7.03005 -1.05103 -1.00997 -0.98162 -0.92939 -0.88900 -0.87052 -0.85033 -0.83379 -0.80959 -0.79714 -0.78279 -0.77815 -0.75204 -0.71595 -0.70703 -0.69279 -0.68537 -0.67898 -0.65540 -0.63439 -0.61339 -0.58904 -0.58159 -0.56037 -0.55809 -0.55172 -0.53276 -0.52139 -0.51905 -0.50311 -0.48108 -0.47789 -0.46270 -0.45014 -0.44218 -0.43585 -0.43514 -0.43096 -0.42691 -0.42279 -0.41943 -0.41264 -0.40892 -0.40322 -0.39723 -0.39408 -0.38317 -0.37998 -0.37845 -0.36846 -0.36764 -0.36668 -0.36131 -0.34564 -0.34208 -0.33830 -0.33059 -0.32377 -0.32129 -0.31818 -0.31747 -0.31612 -0.31290 -0.31252 -0.30833 -0.30421 -0.30178 -0.29860 -0.29670 -0.29316 -0.29012 -0.28976 -0.27626 -0.27259 -0.25355 -0.25013 -0.24676 -0.23725 -0.23109 -0.22952 -0.22503</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.11024 -0.09268 -0.09116 -0.08011 -0.05372 -0.05285 -0.04261 -0.03941 -0.01339 -0.01105 0.01238 0.03228 0.04431 0.05606 0.07492 0.08296 0.08629 0.09281 0.09804 0.09907 0.10890 0.12158 0.12351 0.12728 0.13054 0.13449 0.13540 0.14212 0.14330 0.14955 0.15346 0.15674 0.15945 0.17226 0.17386 0.17752 0.18135 0.18500 0.19049 0.19627 0.20091 0.20528 0.20800 0.20982 0.21828 0.22086 0.22520 0.22836 0.23496 0.24499 0.25372 0.26014 0.26609 0.27378 0.27523 0.27917 0.28137 0.29301 0.29387 0.29675 0.30811 0.31182 0.31405 0.31653 0.31801 0.32085 0.32656 0.32710 0.33204 0.33653 0.33932 0.34164 0.34398 0.34965 0.35376 0.36183 0.36485 0.36721 0.36818 0.37746 0.38093 0.38282 0.38687 0.39736 0.40117 0.40748 0.41645 0.42026 0.42447 0.43285 0.43670 0.44773 0.45207 0.45919 0.46299 0.46366 0.46647 0.47403 0.47917 0.48334 0.48953 0.49369 0.49609 0.50041 0.50559 0.52099 0.53530 0.53726 0.55647 0.56107 0.57964 0.58586 0.59883 0.60191 0.60779 0.61367 0.61996 0.62364 0.63040 0.63463 0.64789 0.64926 0.65412 0.65676 0.66547 0.66788 0.69463 0.69780 0.70418 0.71197 0.71605 0.72593 0.74383 0.75783 0.77161 0.77579 0.77744 0.78005 0.79290 0.80802 0.82013 0.82344 0.83159 0.83985 0.85256 0.86384 0.86947 0.88057 0.89940 0.90268 0.90844 0.92818 0.93237 0.93721 0.94362 0.94975 0.96608 0.97171 0.98053 0.98913 1.00490 1.01058 1.02110 1.03332 1.04621 1.05189 1.07230 1.07838 1.09103 1.09875 1.11237 1.12335 1.12909 1.13512 1.14915 1.17085 1.17534 1.19632 1.21369 1.21759 1.22614 1.25193 1.25832 1.27546 1.28838 1.32704 1.34303 1.38185 1.42303 1.47950 1.53071 1.67449 1.71662 1.74229 1.74660 5.80363 5.81249 5.83374 5.83777 5.84396 5.85595 5.86236 5.86926 5.87602 5.87806 5.88591 5.89557 5.89763 5.94501 5.98940 8.61095 8.79026 8.85038 8.90713 8.94032 22.19179 22.29700 22.36683 22.39842 22.49200 22.49523 22.51649 22.52510 22.54864 22.59102 22.59959 22.60666 22.61333 22.63648 22.64928 22.65865 22.66729 22.66948 22.74319 22.77075 31.49983 41.51197 41.51932 41.52347 41.54664 217.49049 217.69516 217.76373 217.82805 217.85564</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl Cl Cl Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">0.053571 0.068668 0.066062 0.063812 0.070873 -0.293295 -0.160256 -0.286381 -0.304735 -0.386493 -0.019927 -0.206484 -0.387562 -0.731943 -0.707832 0.178749 0.317190 0.770342 -0.475797 0.465556 -0.328078 -0.303803 -0.092093 -0.087014 -0.385451 -0.366810 -0.123245 -0.226269 -0.229425 -0.232820 0.233497 0.299514 0.201097 0.216956 0.223309 0.224813 0.226340 0.340567 0.215769 0.220204 0.219979 0.222366 0.244523 0.233406 0.272190 0.227558 0.228800 0.230000</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl Cl Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.053571 0.068668 0.066062 0.063812 0.070873 -0.293295 -0.160256 -0.286381 -0.304735 -0.045926 0.213570 0.093030 0.030491 -0.057482 -0.051879 0.178749 0.317190 0.770342 -0.008908 0.465556 -0.328078 -0.303803 -0.092093 -0.087014 -0.152044 -0.094620 -0.123245 0.001289 -0.000624 -0.002820</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">-8.48250306e-01 5.48596018e-01 8.14310567e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.76585931e+02 -2.29725552e+01 2.63557018e+02 2.04847000e+01 3.06586795e+01 2.28434234e+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">-8.9845 -2.5153 0.0014 0.0018 0.0020 2.8833 4.9408 9.0111 14.1341</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,30,28,29,25,26,19,11,20,27,23,24,22,21,12,18,16,17,5,3,4,2,1,10,7,9,8,6/E:(5,6)(7,8)(13,14)(15,16)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1/rA:48ClClClClClOO1OO1NCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s11;s11;s13;s6s7s12;s8s9s10;s6;s8;s19;s1s18;s2s18;s3s22;s4s21;s20;s20;s5s23s24;s25;s26;s28s29;s11;s12;s13;s13;s14;s14;s14;s10;s15;s15;s15;s19;s19;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
