<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222502</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-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.86953"
                        y3="1.65563"
                        z3="1.01123"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.09148"
                        y3="-1.03621"
                        z3="0.03311"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.13768"
                        y3="0.75281"
                        z3="1.18331"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.96641"
                        y3="-0.15966"
                        z3="-0.92085"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.53201"
                        y3="-1.51909"
                        z3="-1.21009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6299"
                        y3="0.90281"
                        z3="-1.74381"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.47882"
                        y3="-0.14916"
                        z3="-1.06648"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.94269"
                        y3="-1.66109"
                        z3="-0.61216"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3420"
                        y3="2.30235"
                        z3="-1.17436"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.11375"
                        y3="-0.38782"
                        z3="0.34593"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.92698"
                        y3="-1.64317"
                        z3="0.92209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.87687"
                        y3="2.47111"
                        z3="0.25387"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.61854"
                        y3="-0.54251"
                        z3="0.2788"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.32918"
                        y3="-1.79902"
                        z3="1.50478"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.61736"
                        y3="3.87206"
                        z3="0.79773"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.45432"
                        y3="0.52053"
                        z3="0.64546"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.17166"
                        y3="-1.75818"
                        z3="-0.15396"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.83881"
                        y3="0.35883"
                        z3="0.56751"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5574"
                        y3="-1.91549"
                        z3="-0.23168"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.38908"
                        y3="-0.85125"
                        z3="0.12889"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.56594"
                        y3="-1.74295"
                        z3="-2.29856"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8645"
                        y3="-2.28219"
                        z3="-0.75243"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.33106"
                        y3="0.86659"
                        z3="-2.81339"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.72921"
                        y3="0.71559"
                        z3="-1.71486"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.09019"
                        y3="-0.89877"
                        z3="-1.7844"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.12349"
                        y3="0.84043"
                        z3="-1.43372"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.39269"
                        y3="-2.60496"
                        z3="-0.97546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.59739"
                        y3="-0.84781"
                        z3="-0.98594"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.79868"
                        y3="3.05988"
                        z3="-1.84052"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.25216"
                        y3="2.50658"
                        z3="-1.19009"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.35912"
                        y3="-1.26698"
                        z3="0.84458"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.47264"
                        y3="-0.69315"
                        z3="1.27223"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.26911"
                        y3="-2.44743"
                        z3="1.3037"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.3967"
                        y3="1.71155"
                        z3="0.91959"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.95944"
                        y3="2.24213"
                        z3="0.28464"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.30418"
                        y3="-1.78361"
                        z3="2.60055"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.99357"
                        y3="-0.98932"
                        z3="1.18285"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.79248"
                        y3="-2.74447"
                        z3="1.20175"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.99958"
                        y3="3.97781"
                        z3="1.81975"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.54571"
                        y3="4.10361"
                        z3="0.82707"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.10185"
                        y3="4.64175"
                        z3="0.18655"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.09182"
                        y3="1.04791"
                        z3="1.06144"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.01297"
                        y3="1.45909"
                        z3="1.00144"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.5225"
                        y3="-2.58901"
                        z3="-0.42757"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.99076"
                        y3="-2.85826"
                        z3="-0.56713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
               </bondArray>
               <formula concise="C16H25Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.08329999999984</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/C16H25Cl2NO/c1-3-5-9-19(10-6-4-2)12-16(20)13-7-8-14(17)15(18)11-13/h7-8,11,16,20H,3-6,9-10,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,8,9,17,19,5,6,16,7,13,20,18,10,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,13.3,14.3,15.3/rA:45ClClONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s13;s1s16;s17;s2s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s3;s16;s17;s19;/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-15772.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=000222502.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222502</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">18 20 10 42 5 6 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 14 32 33 15 34 35 16 17 36 37 38 39 40 41 18 43 19 44 20 20 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.7149 1.7151 1.4372 1.0062 1.5005 1.4988 1.4947 1.5387 1.1118 1.1124 1.5381 1.1111 1.1155 1.5502 1.1083 1.1137 1.5344 1.107 1.1089 1.5344 1.1073 1.1089 1.5142 1.1159 1.5264 1.1098 1.1069 1.5251 1.1183 1.107 1.4011 1.4039 1.0962 1.0957 1.0956 1.0963 1.0968 1.0958 1.3961 1.0965 1.3968 1.0893 1.3998 1.398 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">10 5 5 6 4 4 4 8 8 21 4 4 4 9 9 23 4 4 4 10 10 25 5 5 5 11 11 27 6 6 6 12 12 29 3 3 3 7 7 13 8 8 8 14 14 32 9 9 9 15 15 34 10 10 16 11 11 11 36 36 37 12 12 12 39 39 40 13 13 18 13 13 19 1 1 16 17 17 20 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">42 6 7 7 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 7 13 31 13 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41 18 43 43 19 44 44 16 20 20 20 45 45 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">109.154 111.6859 111.2672 112.4635 110.7486 112.4979 108.4217 109.5044 109.084 106.4387 111.0309 112.7298 107.64 109.6142 109.1205 106.5327 106.8927 114.0371 110.8475 110.6115 108.3777 105.9917 112.2145 108.8957 110.0347 110.0153 109.5416 105.9448 112.2979 108.817 110.2596 109.9359 109.6046 105.7121 109.9877 106.3059 106.9056 110.8067 111.4981 111.128 111.7831 109.2483 110.0174 110.063 109.8874 105.6583 111.941 109.2521 110.1223 109.79 110.2746 105.2403 120.2452 119.5806 120.1743 111.0519 111.6775 111.7759 107.2859 107.3534 107.4583 111.2076 111.6996 111.7843 107.1793 107.3424 107.3766 119.2802 119.6222 121.0921 120.3661 120.204 119.4293 119.6045 119.9011 120.4944 119.3483 120.5799 120.0715 120.0605 119.6045 120.335</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">42 42 42 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 7 7 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 17 17 10 10 16 16 13 13 43 43 13 13 44 44 1 1 16 16 17 17 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">7 13 31 8 21 22 8 21 22 9 23 24 9 23 24 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 3 13 31 3 13 31 3 13 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 17 16 17 16 17 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 43 18 43 19 44 19 44 1 20 1 20 20 45 20 45 2 19 2 19 2 18 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">44.7763 164.7912 -76.4299 -72.7301 50.1818 167.6202 160.6839 -76.4042 41.0342 163.9777 -72.5872 44.6037 -70.0909 53.3442 170.5351 -94.8144 27.7524 147.2662 139.0278 -98.4054 21.1084 -66.7949 171.1618 55.4477 168.5745 46.5312 -69.183 52.4566 -69.5867 174.6991 -61.2799 176.7772 61.2627 173.517 51.574 -63.9404 57.204 -64.739 179.7466 -68.8381 173.9154 49.5755 166.4795 49.2331 -75.1069 50.6873 -66.5591 169.1009 -179.4141 58.523 -57.0381 -58.0106 179.9265 64.3655 58.0636 -63.9993 -179.5604 -178.6006 59.5746 -55.5447 -57.2968 -179.1216 65.7591 58.4872 -63.3376 -178.4569 -17.2764 162.7537 102.2056 -77.7642 -133.2439 46.7862 -179.9435 -60.233 60.1942 -58.3495 61.3611 -178.2117 57.6061 177.3167 -62.2561 -179.7179 -60.022 60.3217 -58.2022 61.4936 -178.1626 57.3125 177.0083 -62.6479 -179.5843 1.2632 0.3853 -178.7672 179.522 -0.7757 -0.4479 179.2544 179.877 -0.0347 -0.9833 179.105 0.1534 179.9866 -179.5512 0.282 -0.0889 179.8297 179.8226 -0.2589 -179.883 0.1982 0.283 -179.6359</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">251</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15931 NPrTT= 77521 LenC2= 13487 LenP2D= 41395.</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= 266 RedAO= T EigKep= 5.60D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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 11 out of a maximum of 251</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="129">0.00201 0.00272 0.00296 0.00311 0.00373 0.00400 0.00433 0.00527 0.00538 0.00720 0.00965 0.01466 0.02018 0.02081 0.02090 0.02096 0.02104 0.02111 0.02114 0.02118 0.02124 0.02497 0.03311 0.03510 0.03532 0.03667 0.04134 0.04570 0.04732 0.04755 0.04809 0.04835 0.04922 0.05196 0.05346 0.05508 0.05512 0.05520 0.05534 0.05566 0.05586 0.05955 0.07866 0.08319 0.08393 0.08535 0.08638 0.08777 0.09429 0.09484 0.12142 0.12223 0.12407 0.12483 0.12734 0.12995 0.13145 0.14101 0.15829 0.15958 0.15999 0.16000 0.16000 0.16001 0.16001 0.16008 0.16025 0.17697 0.18574 0.19211 0.20006 0.21565 0.21864 0.21908 0.22052 0.22406 0.23193 0.23929 0.24242 0.24691 0.24993 0.25090 0.25448 0.25947 0.27211 0.28615 0.28967 0.29107 0.29268 0.29791 0.29948 0.30951 0.31800 0.32014 0.32111 0.32236 0.32360 0.32380 0.32510 0.32588 0.32667 0.32710 0.32741 0.32852 0.32905 0.32924 0.32930 0.33012 0.33614 0.34050 0.34102 0.34112 0.34133 0.34153 0.34165 0.34212 0.34319 0.34749 0.34899 0.35686 0.36946 0.41037 0.41774 0.41975 0.43540 0.45333 0.45783 0.45892 0.46749</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27010042D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199520 0.00000259 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="241">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 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 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:double" dictRef="g:lastval" size="241">3.42878 3.42697 2.75146 1.91409 2.82699 2.82833 2.81315 2.91803 2.11121 2.09242 2.92041 2.10842 2.08909 2.96041 2.10320 2.08586 2.91980 2.09746 2.09563 2.91977 2.09646 2.09523 2.87307 2.10489 2.91665 2.09118 2.09561 2.91633 2.09307 2.09687 2.67067 2.67815 2.08844 2.09128 2.09131 2.08859 2.09010 2.09135 2.66109 2.06520 2.66499 2.07165 2.66605 2.66632 2.06717 1.78473 1.97873 1.95905 1.96590 1.99578 1.92262 1.87493 1.91229 1.89050 1.86242 1.97835 1.92295 1.88186 1.92007 1.89618 1.86006 1.90292 1.96914 1.89285 1.93140 1.88144 1.88364 1.99606 1.87551 1.92579 1.90477 1.90781 1.84771 1.98420 1.88982 1.91867 1.90505 1.90806 1.85337 1.86955 1.93022 1.91866 1.94369 1.90158 1.89987 1.96328 1.90994 1.90798 1.91037 1.91496 1.85411 1.96664 1.90847 1.90319 1.91183 1.91511 1.85524 2.09660 2.10371 2.08255 1.94241 1.93829 1.94076 1.88023 1.88114 1.87819 1.94492 1.93517 1.93964 1.88053 1.88128 1.87958 2.09534 2.07399 2.11370 2.10382 2.10065 2.07869 2.06829 2.11188 2.10301 2.09112 2.11084 2.08121 2.12164 2.07111 2.09041 0.51535 2.63644 -1.54833 -1.28513 0.87730 2.89949 2.74597 -1.37479 0.64741 2.66536 -1.45775 0.56571 -1.36925 0.79083 2.81429 -1.48161 0.67166 2.75734 2.54282 -1.58709 0.49859 -1.12745 3.03847 1.03176 2.98779 0.87052 -1.13619 0.96242 -1.15485 3.12163 -1.25631 2.90667 0.88902 2.86522 0.74502 -1.27264 0.83519 -1.28501 2.98052 -0.73738 -2.84997 1.33738 -2.91295 1.25764 -0.83820 1.31408 -0.79851 -2.89434 -3.08981 1.06598 -0.95795 -0.98874 -3.11614 1.14312 1.02455 -1.10284 -3.12677 3.08679 0.95630 -1.06548 -1.08469 3.06800 1.04621 0.93565 -1.19484 3.06656 -0.27170 2.89766 1.80502 -1.30880 -2.38132 0.78804 -3.14076 -1.04608 1.04492 -1.01361 1.08107 -3.11111 1.01451 3.10919 -1.08299 3.12757 -1.06098 1.02896 -1.02702 1.06761 -3.12563 1.00340 3.09803 -1.09521 -3.09868 0.06175 0.01548 -3.10728 3.09784 -0.05261 -0.01620 3.11653 -3.14061 -0.00418 -0.01829 3.11813 0.00552 3.14150 -3.12732 0.00866 -0.00474 3.12968 -3.14104 -0.00662 3.14056 0.00593 0.00448 -3.13015</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000079 0.000014 0.009670 0.001995</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.429327e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">18 20 10 42 5 6 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 14 32 33 15 34 35 16 17 36 37 38 39 40 41 18 43 19 44 20 20 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.8144 1.8135 1.456 1.0129 1.496 1.4967 1.4887 1.5442 1.1172 1.1073 1.5454 1.1157 1.1055 1.5666 1.113 1.1038 1.5451 1.1099 1.109 1.5451 1.1094 1.1088 1.5204 1.1139 1.5434 1.1066 1.1089 1.5433 1.1076 1.1096 1.4133 1.4172 1.1052 1.1067 1.1067 1.1052 1.106 1.1067 1.4082 1.0929 1.4103 1.0963 1.4108 1.411 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">10 5 5 6 4 4 4 8 8 21 4 4 4 9 9 23 4 4 4 10 10 25 5 5 5 11 11 27 6 6 6 12 12 29 3 3 3 7 7 13 8 8 8 14 14 32 9 9 9 15 15 34 10 10 16 11 11 11 36 36 37 12 12 12 39 39 40 13 13 18 13 13 19 1 1 16 17 17 20 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">42 6 7 7 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 7 13 31 13 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41 18 43 43 19 44 44 16 20 20 20 45 45 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">102.2575 113.3726 112.2452 112.6379 114.3495 110.1582 107.4255 109.5663 108.3174 106.709 113.3513 110.1771 107.8228 110.0118 108.6429 106.5735 109.0294 112.8235 108.4524 110.661 107.7986 107.9248 114.366 107.459 110.3398 109.1355 109.3097 105.8658 113.6861 108.279 109.9318 109.1512 109.3237 106.1902 107.1173 110.5936 109.9314 111.3654 108.9524 108.8547 112.4876 109.4312 109.3195 109.4561 109.719 106.2327 112.6804 109.3474 109.0446 109.54 109.7275 106.2977 120.1263 120.5337 119.3211 111.2916 111.056 111.1974 107.7292 107.7816 107.6126 111.4356 110.8772 111.1334 107.7463 107.7893 107.6921 120.0539 118.8308 121.1063 120.54 120.3581 119.1 118.5044 121.0016 120.4933 119.8125 120.942 119.2447 121.5611 118.6658 119.7719</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">42 42 42 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 7 7 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 17 17 10 10 16 16 13 13 43 43 13 13 44 44 1 1 16 16 17 17 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">7 13 31 8 21 22 8 21 22 9 23 24 9 23 24 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 3 13 31 3 13 31 3 13 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 17 16 17 16 17 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 43 18 43 19 44 19 44 1 20 1 20 20 45 20 45 2 19 2 19 2 18 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">29.5274 151.0571 -88.7125 -73.6326 50.2655 166.1287 157.3325 -78.7694 37.0938 152.7137 -83.5229 32.4127 -78.4521 45.3112 161.2468 -84.89 38.4832 157.9839 145.693 -90.9338 28.5669 -64.5979 174.0913 59.1156 171.1877 49.877 -65.0988 55.1424 -66.1683 178.856 -71.9815 166.54 50.937 164.1648 42.6863 -72.9167 47.8529 -73.6256 170.7714 -42.2487 -163.2914 76.6261 -166.9 72.0573 -48.0252 75.2915 -45.7512 -165.8337 -177.0333 61.0759 -54.8866 -56.6509 -178.5416 65.4958 58.7024 -63.1884 -179.1509 176.8603 54.792 -61.0477 -62.1484 175.7832 59.9436 53.609 -68.4594 175.701 -15.5671 166.024 103.4202 -74.9887 -136.4396 45.1514 -179.9523 -59.9361 59.8698 -58.0756 61.9405 -178.2536 58.1274 178.1435 -62.0506 179.1964 -60.7899 58.9548 -58.844 61.1697 -179.0855 57.4904 177.5041 -62.7511 -177.5415 3.5379 0.8867 -178.0339 177.4933 -3.0145 -0.9283 178.5638 -179.9437 -0.2397 -1.0481 178.6559 0.3163 179.9949 -179.1822 0.4964 -0.2718 179.3172 -179.9684 -0.3794 179.9407 0.3398 0.2566</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.869533"
                                 y3="1.655634"
                                 z3="1.011232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.091477"
                                 y3="-1.036214"
                                 z3="0.033108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.137675"
                                 y3="0.752809"
                                 z3="1.183314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.966409"
                                 y3="-0.159664"
                                 z3="-0.920849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.53201"
                                 y3="-1.519087"
                                 z3="-1.210094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.629904"
                                 y3="0.902805"
                                 z3="-1.743811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.478816"
                                 y3="-0.149159"
                                 z3="-1.066478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.942693"
                                 y3="-1.661091"
                                 z3="-0.612163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.342002"
                                 y3="2.302355"
                                 z3="-1.174361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.113748"
                                 y3="-0.387822"
                                 z3="0.345931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.926984"
                                 y3="-1.643167"
                                 z3="0.92209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.876867"
                                 y3="2.471105"
                                 z3="0.253871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.618541"
                                 y3="-0.54251"
                                 z3="0.2788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.32918"
                                 y3="-1.799015"
                                 z3="1.504782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.61736"
                                 y3="3.872063"
                                 z3="0.797731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.454318"
                                 y3="0.520534"
                                 z3="0.645456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.171661"
                                 y3="-1.758178"
                                 z3="-0.153961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.838813"
                                 y3="0.358832"
                                 z3="0.567513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.557402"
                                 y3="-1.915491"
                                 z3="-0.231675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.389075"
                                 y3="-0.85125"
                                 z3="0.128894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.56594"
                                 y3="-1.742952"
                                 z3="-2.298562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.864503"
                                 y3="-2.282191"
                                 z3="-0.752429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.33106"
                                 y3="0.866592"
                                 z3="-2.813385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.729206"
                                 y3="0.715588"
                                 z3="-1.714859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.090189"
                                 y3="-0.898765"
                                 z3="-1.784398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.123494"
                                 y3="0.840426"
                                 z3="-1.433717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.392694"
                                 y3="-2.604959"
                                 z3="-0.975456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.597391"
                                 y3="-0.847808"
                                 z3="-0.98594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.798684"
                                 y3="3.059882"
                                 z3="-1.840522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.252155"
                                 y3="2.50658"
                                 z3="-1.190085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.359118"
                                 y3="-1.266982"
                                 z3="0.844577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.472637"
                                 y3="-0.693151"
                                 z3="1.272228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.269111"
                                 y3="-2.447432"
                                 z3="1.303699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.396701"
                                 y3="1.711546"
                                 z3="0.91959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.959441"
                                 y3="2.242132"
                                 z3="0.284636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.304179"
                                 y3="-1.783607"
                                 z3="2.600555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.993565"
                                 y3="-0.989315"
                                 z3="1.182847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.792481"
                                 y3="-2.744472"
                                 z3="1.201747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.999577"
                                 y3="3.977812"
                                 z3="1.819745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.545705"
                                 y3="4.10361"
                                 z3="0.827073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.101848"
                                 y3="4.641746"
                                 z3="0.186547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.091824"
                                 y3="1.047912"
                                 z3="1.061445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.012968"
                                 y3="1.459089"
                                 z3="1.001439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.522503"
                                 y3="-2.589012"
                                 z3="-0.427574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.990764"
                                 y3="-2.858261"
                                 z3="-0.567128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H25Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.08329999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25Cl2NO/c1-3-5-9-19(10-6-4-2)12-16(20)13-7-8-14(17)15(18)11-13/h7-8,11,16,20H,3-6,9-10,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,8,9,17,19,5,6,16,7,13,20,18,10,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,13.3,14.3,15.3/rA:45ClClONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s13;s1s16;s17;s2s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s3;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.113827 0.000000 5.090858 6.582242 0.000000 7.332008 8.161366 2.933322 0.000000 8.354399 8.726010 4.077101 1.500533 0.000000 8.024872 9.109321 3.847306 1.498777 2.481934 0.000000 6.014898 6.720469 2.447752 1.494741 2.472435 2.488491 0.000000 9.554653 10.074295 4.850651 2.501053 1.538738 3.094771 3.806676 0.000000 7.563154 9.150278 3.580333 2.503373 3.826330 1.538149 3.081075 4.311285 0.000000 5.218796 6.020923 1.437172 2.446189 3.271240 3.682440 1.550158 4.358196 3.947030 0.000000 9.395145 10.076122 4.490858 3.072631 2.550991 3.907866 4.251626 1.534438 4.740719 4.270289 0.000000 7.825938 9.632301 3.364458 3.021564 4.264241 2.551723 3.789427 4.354428 1.534407 4.138323 4.298430 0.000000 3.992148 4.506802 2.362264 3.799684 4.516368 4.922314 2.522579 5.742157 5.088304 1.514212 5.690177 5.412134 0.000000 10.779236 11.540325 5.793692 4.458631 3.908078 5.013909 5.732315 2.534329 5.737794 5.741068 1.526425 5.080605 7.166077 0.000000 7.810999 10.025950 4.003406 4.430810 5.753533 3.908463 4.921267 5.861749 2.535538 5.080324 5.669951 1.525061 6.140082 6.325742 0.000000 2.693605 4.003419 2.657380 4.739072 5.697946 5.630634 3.461572 6.874798 5.430590 2.528457 6.743823 5.690308 1.401079 8.167104 6.080942 0.000000 4.504476 3.990136 3.664204 4.501887 4.826707 5.715197 3.232129 6.132267 6.156484 2.522454 6.193915 6.598545 1.403949 7.682168 7.452520 2.431356 0.000000 1.714924 2.703005 4.043128 6.015369 6.875598 6.890749 4.644341 8.125488 6.709238 3.805614 8.027536 7.047015 2.413582 9.465034 7.353772 1.396083 2.789561 0.000000 4.002429 2.695325 4.772380 5.836984 6.180241 6.965063 4.484181 7.514048 7.313129 3.811319 7.577689 7.802423 2.429988 9.055396 8.525441 2.814315 1.396805 2.427023 0.000000 2.700709 1.715097 4.916937 6.478613 7.080982 7.473272 5.061443 8.403771 7.546595 4.305844 8.391253 7.990468 2.791711 9.860822 8.476270 2.427326 2.412354 1.399812 1.397962 0.000000 8.819942 8.993722 4.924302 2.182735 1.111769 2.704047 2.900740 2.178553 4.204579 4.001306 3.497856 4.936584 5.059025 4.701496 6.412337 6.244486 5.200424 7.324803 6.465068 7.420236 0.000000 7.997763 8.091177 3.992526 2.131636 1.112363 3.422408 2.562924 2.173549 4.628617 2.951018 2.732434 4.962997 4.027595 4.163226 6.390981 5.334938 4.113803 6.422232 5.459186 6.475458 1.781381 0.000000 8.191387 9.091882 4.560426 2.183544 2.881386 1.111129 2.741212 3.719129 2.178976 4.187113 4.774897 3.504344 5.210233 5.894128 4.706908 5.914658 5.851192 7.053767 7.005655 7.534468 2.670193 3.792104 0.000000 9.069375 10.127685 4.615180 2.122256 2.584925 1.115506 3.425379 2.628710 2.175845 4.498073 3.543493 2.772042 5.844304 4.387395 4.184811 6.621563 6.586057 7.912737 7.887780 8.471180 2.781783 3.659244 1.784481 0.000000 6.240140 6.444782 3.396655 2.193670 2.584011 3.114074 1.108309 4.098422 3.961057 2.200217 4.753968 4.824535 2.702492 6.251094 5.984545 3.793826 2.917684 4.748694 4.092628 4.871011 2.665776 2.475281 3.032623 3.981635 0.000000 5.618955 6.655766 2.618536 2.158599 3.379091 2.526290 1.113731 4.638838 2.669509 2.175322 5.117089 3.617752 2.807118 6.534569 4.515479 3.327222 3.695708 4.465057 4.752786 5.066241 3.658872 3.639506 2.603366 3.618810 1.774506 0.000000 10.386936 10.648756 5.834388 3.445186 2.167099 4.000276 4.621437 1.106964 5.322277 5.193244 2.177754 5.438327 6.477793 2.770944 6.946065 7.699197 6.669531 8.883835 8.014524 9.023001 2.414683 2.558451 4.436213 3.465973 4.698620 5.505157 0.000000 9.993927 10.738988 5.211210 2.720266 2.183268 2.740441 4.178188 1.108949 3.878893 4.917347 2.173159 3.938593 6.350637 2.764780 5.420257 7.366167 6.880482 8.662490 8.258905 9.055354 2.578963 3.095264 3.378606 1.931133 4.577663 4.802748 1.769065 0.000000 8.300962 9.966115 4.641890 3.450211 4.629850 2.165830 4.034709 5.010510 1.107328 5.014928 5.569897 2.176983 6.081170 6.418983 2.766387 6.342114 7.124782 7.559806 8.230587 8.416616 4.830237 5.531219 2.444515 2.525347 4.796872 3.499731 5.948078 4.385852 0.000000 6.560867 8.244788 3.154489 2.773356 4.224266 2.185612 2.768805 4.994244 1.108928 3.550014 5.369953 2.173927 4.437958 6.513263 2.771235 4.588195 5.566348 5.798269 6.603416 6.696133 4.584024 4.847560 2.547293 3.101423 3.646882 2.027141 6.003073 4.741751 1.766625 0.000000 5.992349 6.505529 2.059936 2.631780 3.001115 4.069914 2.217203 3.888370 4.555009 1.115873 3.588480 4.545469 2.180848 5.041869 5.613523 3.339204 2.764633 4.510284 4.113151 4.819790 3.869875 2.418111 4.671336 4.673199 2.668223 3.112444 4.623033 4.635672 5.646503 4.379171 0.000000 8.670450 9.650150 3.636025 2.713470 2.780085 3.514792 3.837765 2.169975 4.029540 3.716640 1.109756 3.377056 5.189382 2.173423 4.668814 6.082324 5.918310 7.420283 7.292276 7.945988 3.830760 3.034861 4.519760 3.312561 4.563573 4.570641 3.090890 2.527511 4.922264 4.607798 3.194709 0.000000 9.119113 9.551259 4.479054 3.446669 2.779262 4.573838 4.322678 2.177745 5.436983 4.074684 1.106917 5.044601 5.344931 2.169047 6.373131 6.480721 5.674667 7.677218 7.017237 7.910485 3.737248 2.495574 5.367781 4.396371 4.694705 5.310213 2.545938 3.092826 6.359083 5.901636 3.173691 1.766328 0.000000 7.267027 8.965779 2.468183 2.659660 3.871802 2.793233 3.329410 4.013856 2.176391 3.322467 3.687258 1.118334 4.649037 4.611499 2.175172 5.002604 5.836217 6.390260 7.066269 7.296566 4.724267 4.362203 3.827971 3.115738 4.409679 3.385908 5.119317 3.876129 3.098035 2.528397 3.609571 2.657924 4.266818 0.000000 8.878215 10.575054 4.199000 3.345743 4.291683 2.770571 4.433794 4.004957 2.179084 4.848844 3.937378 1.106951 6.234432 4.437996 2.172815 6.650594 7.333843 8.027428 8.605541 8.904549 4.949308 5.092521 3.760514 2.526128 5.396040 4.430802 5.026911 3.401334 2.555850 3.094209 5.058630 3.134996 4.848408 1.768289 0.000000 10.856277 11.705185 5.927457 5.116462 4.719739 5.765594 6.277155 3.491448 6.302346 6.032038 2.175692 5.431514 7.406411 1.096166 6.515810 8.326209 7.967195 9.608205 9.304114 10.046769 5.612571 4.829333 6.721141 5.229657 6.869967 7.071096 3.780645 3.773356 7.032784 7.013812 5.272949 2.511592 2.502799 4.847181 4.835119 0.000000 11.181776 12.139701 6.109537 4.618641 4.241366 4.843517 6.014797 2.807030 5.452104 6.193666 2.183180 4.748822 7.678613 1.095748 5.931279 8.598556 8.309580 9.943430 9.699466 10.436910 4.943358 4.739829 5.729590 4.053482 6.607767 6.682222 3.135501 2.583208 5.978630 6.350831 5.651417 2.539839 3.092468 4.505706 3.922588 1.765233 0.000000 11.535847 12.062849 6.648921 5.081877 4.236652 5.655160 6.333682 2.808149 6.559128 6.416367 2.184298 6.049919 7.786123 1.095613 7.350045 8.887036 8.138690 10.138766 9.495379 10.411503 4.864748 4.411521 6.414242 4.973501 6.696255 7.206565 2.592119 3.132339 7.204772 7.342273 5.641984 3.097509 2.542838 5.609548 5.391414 1.765889 1.766739 0.000000 8.244337 10.534695 4.358460 5.069221 6.294000 4.721362 5.631732 6.212960 3.493456 5.560906 5.767259 2.176508 6.643405 6.236825 1.096260 6.563284 7.971123 7.837645 9.051702 8.987269 7.062268 6.862369 5.620720 4.864966 6.725726 5.357244 7.286069 5.806159 3.778956 3.778503 5.952381 4.726675 6.451567 2.511912 2.508084 6.254183 5.834548 7.305569 0.000000 6.868899 9.239844 3.652030 4.626849 6.061152 4.246185 4.775964 6.406928 2.807908 4.812301 6.221331 2.183031 5.647963 7.043788 1.096777 5.373230 7.010121 6.563823 7.961923 7.762712 6.707664 6.585963 4.934370 4.765269 5.827698 4.216898 7.507287 6.092318 3.126562 2.589518 5.500141 5.188463 6.790689 2.540615 3.096039 7.206295 6.771109 8.066704 1.764927 0.000000 8.552186 10.806479 4.990360 5.056588 6.342806 4.234229 5.603850 6.408644 2.811083 5.971768 6.381380 2.183307 7.011925 6.941337 1.095758 6.932962 8.299691 8.164635 9.355099 9.289255 6.872215 7.096027 4.883185 4.407226 6.606964 5.093710 7.451930 5.809180 2.589056 3.142517 6.547415 5.456859 7.178611 3.101718 2.550144 7.208527 6.408080 7.926308 1.765957 1.766761 0.000000 5.992464 7.549892 1.006150 2.480449 3.717998 3.202531 2.517303 4.274005 2.852262 2.006663 3.911452 2.421576 3.238526 5.124132 3.220657 3.609196 4.472325 5.002997 5.662969 5.875093 4.609944 3.869982 4.072210 3.843707 3.590494 2.684501 5.328055 4.480462 3.922092 2.687528 2.437750 2.957026 4.125130 1.470795 3.202003 5.303800 5.309623 6.041361 3.577549 3.098101 4.209666 0.000000 2.863335 4.878364 2.270941 4.706484 5.866620 5.422371 3.615485 6.914415 4.940746 2.729067 6.701740 5.049111 2.164296 8.048337 5.225311 1.096540 3.422125 2.175446 3.910708 3.427081 6.489181 5.666393 5.811584 6.395595 4.212319 3.298060 7.839458 7.277932 5.813026 4.069526 3.617024 5.898926 6.576673 4.417648 6.066023 8.161672 8.374495 8.867642 5.669144 4.437122 6.079038 3.132475 0.000000 5.593728 4.847570 4.064347 4.279902 4.265695 5.582808 3.219683 5.546483 6.278341 2.725461 5.693253 6.739704 2.167108 7.162657 7.770800 3.418910 1.089291 3.878824 2.152399 3.398045 4.575126 3.416355 5.699407 6.337029 2.701607 3.934803 5.940537 6.387227 7.251144 5.851941 2.628047 5.606696 5.096755 5.972421 7.341587 7.511447 7.851354 7.495855 8.283890 7.468549 8.604977 4.720074 4.320851 0.000000 4.861965 2.844843 5.757420 6.549462 6.689796 7.704768 5.250308 8.023402 8.191741 4.687003 8.147696 8.731583 3.421365 9.606049 9.530341 3.904777 2.165647 3.414702 1.090480 2.161294 6.872565 5.886454 7.673699 8.584149 4.687808 5.599855 8.397217 8.830274 9.096293 7.527137 4.842164 7.985818 7.508299 7.993321 9.483948 9.878515 10.307386 9.942522 10.064488 9.003551 10.350037 6.613860 5.001159 2.486822 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4643886 0.1140813 0.1005563</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.3676 -129.1155 -138.9980</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8870 -0.6503 0.1814</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.2072 10.0448 0.1624 -4.8870 -0.6503 0.1814</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-255.8655 -22.1580 -35.7224 -51.9074 -5.1672 -26.7952 -59.0950 -1.8983 -17.0762 2.7526</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11294.3277 -2394.2221 -893.1222 72.3854 -233.5790 89.6089 -56.7269 -234.4585 -73.3094 -2149.5847 -1962.2609 -554.8036 -6.8168 -79.1144 38.3618</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="4.409666"
                                 y3="1.847009"
                                 z3="1.745139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.286515"
                                 y3="-0.226465"
                                 z3="0.003784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.42686"
                                 y3="-0.14371"
                                 z3="1.253177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.926656"
                                 y3="-0.268225"
                                 z3="-0.961699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.705209"
                                 y3="-1.53579"
                                 z3="-1.120073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.461579"
                                 y3="0.863572"
                                 z3="-1.782049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.465492"
                                 y3="-0.476283"
                                 z3="-1.156128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.080684"
                                 y3="-1.530017"
                                 z3="-0.418329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.156651"
                                 y3="2.253943"
                                 z3="-1.180228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.167438"
                                 y3="-0.9499"
                                 z3="0.196377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.010178"
                                 y3="-1.426749"
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                                 id="a18"
                                 x3="3.678812"
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                           <atom elementType="C"
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                                 x3="3.892119"
                                 y3="-1.506641"
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                           <atom elementType="C"
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                                 y3="-0.427887"
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                                 y3="-1.772607"
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                           <atom elementType="H"
                                 id="a22"
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                                 id="a39"
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                                 id="a40"
                                 x3="-1.540604"
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                                 z3="1.018155">
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                                 id="a41"
                                 x3="-2.754528"
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                                 z3="-0.008553">
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                           </atom>
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                                 id="a42"
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                                 z3="0.874956">
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                           </atom>
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                                 id="a43"
                                 x3="1.650192"
                                 y3="0.950204"
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                           </atom>
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                                 id="a44"
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                                 y3="-2.536701"
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                                 id="a45"
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                                 y3="-2.195823"
                                 z3="-1.161962">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H25Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.08329999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25Cl2NO/c1-3-5-9-19(10-6-4-2)12-16(20)13-7-8-14(17)15(18)11-13/h7-8,11,16,20H,3-6,9-10,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,8,9,17,19,5,6,16,7,13,20,18,10,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,13.3,14.3,15.3/rA:45ClClONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s13;s1s16;s17;s2s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s3;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.551349 0.000000 6.129567 7.853204 3.376644 2.739135 4.203692 2.187666 2.884988 4.924143 1.108750 3.693746 5.199613 2.179526 4.316845 6.392319 2.763992 4.341637 5.393224 5.411874 6.290128 6.296808 4.644040 4.806658 2.618679 3.085911 3.774777 2.183806 5.964858 4.742221 1.773706 0.000000 6.088681 6.623963 2.113376 2.868890 3.051174 4.310717 2.197345 4.105439 4.997723 1.113858 4.049650 5.446178 2.155632 5.537353 6.482671 3.343496 2.747378 4.530063 4.116559 4.843780 3.771541 2.295550 4.696155 4.962504 2.472665 3.081379 4.663223 4.955077 6.000811 4.657647 0.000000 8.266741 9.905434 3.110976 2.858436 2.855119 3.614910 3.983047 2.179336 3.999179 3.905336 1.106607 3.369525 5.345231 2.178194 4.560022 5.871636 6.433859 7.278305 7.742874 8.109853 3.893041 3.148529 4.650242 3.478376 4.761172 4.609399 3.092176 2.529270 4.985499 4.403653 3.912641 0.000000 8.788689 9.976770 3.620869 3.478261 2.806757 4.617843 4.320527 2.179632 5.378470 3.987272 1.108950 5.038963 5.416475 2.183330 6.274772 6.219571 6.238164 7.576543 7.596248 8.185026 3.784922 2.545213 5.457345 4.502036 4.799449 5.232950 2.542392 3.094043 6.381709 5.678097 3.493694 1.772127 0.000000 7.302683 9.375059 3.105882 2.865231 3.843491 2.793731 3.824710 3.744146 2.178981 4.102489 3.419521 1.107604 5.230369 4.264489 2.179870 5.331082 6.501741 6.645112 7.619543 7.681110 4.667517 4.459086 3.860548 2.965935 4.841718 3.837456 4.842677 3.517397 3.091115 2.564637 4.715814 2.418772 4.104110 0.000000 8.713886 10.719004 4.753364 3.637047 4.426003 2.838408 4.813091 4.107330 2.176549 5.513131 4.201254 1.109618 6.659318 4.709123 2.183789 6.825173 7.824139 8.083869 8.946086 9.060485 4.947056 5.325835 3.757765 2.533034 5.661598 4.722780 5.096290 3.401973 2.501049 3.091087 6.101888 3.474541 5.144417 1.774213 0.000000 10.336143 12.027280 5.322339 5.262188 4.787796 5.933643 6.392715 3.531033 6.331332 6.136633 2.200516 5.414965 7.536185 1.105154 6.391282 8.052766 8.546692 9.428608 9.857338 10.253860 5.674273 4.905775 6.939932 5.499122 7.038737 7.108157 3.800267 3.814104 7.206419 6.845728 5.858796 2.522729 2.528266 4.540787 5.184510 0.000000 10.767032 12.429890 5.654052 4.786809 4.295695 5.058000 6.160311 2.835214 5.529340 6.347688 2.198677 4.670668 7.832478 1.106657 5.802970 8.408434 8.831215 9.816060 10.183988 10.627154 4.973897 4.791006 6.014232 4.359674 6.757909 6.786150 3.139607 2.613689 6.223008 6.282934 6.218379 2.544774 3.109920 4.085908 4.131522 1.786315 0.000000 11.182134 12.494216 5.957263 5.188318 4.267333 5.826516 6.390951 2.836867 6.607349 6.404612 2.200479 5.999333 7.887904 1.106675 7.241113 8.663052 8.695090 10.047369 10.078850 10.691836 4.892678 4.419439 6.666845 5.221678 6.790793 7.233089 2.595125 3.167498 7.400673 7.244897 5.967332 3.106711 2.552774 5.272702 5.620332 1.786926 1.786215 0.000000 7.966021 10.583368 5.133109 5.272125 6.328338 4.781894 6.050833 6.094149 3.534149 6.281418 5.656157 2.202241 7.097594 6.061929 1.105235 6.761713 8.445060 7.858072 9.348002 9.087161 7.054347 6.989115 5.671118 4.869965 7.092351 5.732394 7.147409 5.630931 3.832159 3.793011 7.039149 4.644188 6.394887 2.531435 2.526799 6.096651 5.602571 7.133563 0.000000 6.351754 8.928143 4.246262 4.673135 5.999240 4.265882 5.044807 6.206028 2.842416 5.251073 5.915086 2.195793 5.786852 6.719744 1.106035 5.298329 7.104266 6.280082 7.865793 7.505056 6.691897 6.552097 4.992072 4.752409 6.092470 4.499632 7.313564 5.921712 3.220337 2.582434 6.183691 4.861386 6.470586 2.538386 3.108185 6.830710 6.472628 7.766827 1.786073 0.000000 7.930918 10.326055 5.574762 5.186429 6.395514 4.293066 5.830809 6.443494 2.832250 6.419345 6.415389 2.199534 7.107051 7.029612 1.106694 6.800590 8.332505 7.785039 9.155541 8.909376 6.894154 7.179044 4.906033 4.495542 6.762109 5.270939 7.496140 5.864235 2.640052 3.095786 7.304120 5.480525 7.192485 3.107809 2.556722 7.295977 6.520069 8.025808 1.787094 1.786634 0.000000 6.084848 7.684612 1.012892 1.955783 2.898050 2.991396 2.277809 3.422283 3.110753 1.942193 3.066016 3.100153 3.215025 4.444372 4.073927 3.632356 4.451384 5.037454 5.660991 5.902525 3.884993 2.977577 3.840855 3.578178 3.304684 2.691563 4.416949 3.845557 4.217235 2.922244 2.497046 2.301756 3.134100 2.267533 3.840853 4.704898 4.800112 5.258288 4.554221 3.889690 4.983536 0.000000 2.914204 5.004097 2.357851 4.495559 5.646047 5.245446 3.664354 6.524919 4.820335 2.727775 6.149282 5.100568 2.163613 7.472576 5.252275 1.092857 3.427461 2.183449 3.918585 3.443388 6.410167 5.444156 5.684283 6.183340 4.477468 3.368192 7.448564 6.959911 5.670325 3.899280 3.618378 5.360499 5.946153 4.605027 6.159360 7.505411 7.872977 8.291715 5.825214 4.401185 6.010844 3.178224 0.000000 5.722900 4.947519 4.154663 4.576477 4.856134 5.690766 3.249889 6.243832 6.373963 2.768293 6.537385 7.263887 2.186494 8.045921 8.167207 3.440507 1.096272 3.908752 2.166652 3.428818 5.072134 4.165938 5.580386 6.539434 2.794146 3.675669 6.657894 7.005686 7.149403 5.788343 2.611826 6.428617 6.008433 6.784915 8.011053 8.444545 8.679975 8.377503 8.922168 7.699733 8.801094 4.696557 4.336916 0.000000 4.980926 2.886401 5.881342 6.738876 7.262928 7.654558 5.280840 8.665903 8.029895 4.733702 8.871261 8.983733 3.451375 10.381489 9.589379 3.919833 2.184448 3.427685 1.093899 2.166905 7.451861 6.643901 7.432980 8.630380 4.934475 5.277766 9.143925 9.364310 8.679560 7.209745 4.852805 8.616265 8.336469 8.598650 9.870852 10.682954 10.999217 10.786577 10.387460 8.905693 10.137704 6.612415 5.012372 2.505946 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4468711 0.1113625 0.1009430</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= 247 248 250 251 251 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15931 NPrTT= 77521 LenC2= 13426 LenP2D= 41049.</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= 266 RedAO= T EigKep= 6.47D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 249 250 250 250 250 MxSgAt= 45 MxSgA2= 45.</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">-1673.09280631968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.18503536658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092229046903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.51306221326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328026846684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.52005196035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006989747089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56064935091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040597390559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56183925616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001189905251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56191951256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080256398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56193705138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017538819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56197159393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034542551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56197199380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000399866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56197194409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56197216921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56197218181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56197218235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56197218235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.56197218241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1673.56197218</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.667812199371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.609185298542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.432442766070e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=640284364.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234100 IEndB=      234100 NGot=   939524096 MDV=   308756681</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756681 LenY=   308685484</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.96071736e+00 -4.63769587e-01 -1.05245022e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026240669 0.038863744 0.013512553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048427621 -0.009070193 -0.003881639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012670966 0.019397386 0.008523952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002603602 -0.001551425 -0.019022589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001343180 0.002420724 0.006432187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004155147 -0.000977121 0.004030189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003670942 0.000173307 0.006343833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002650452 -0.003017315 -0.001129873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001678816 -0.001240613 -0.002589051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007370258 -0.001806544 -0.001271244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002127414 0.004223342 0.001754257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001427469 -0.001950418 0.001948363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009303649 -0.003712677 0.003076238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001284565 -0.000388737 0.005756841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000156815 0.002711581 0.006007797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004939639 0.005989618 0.001569304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002592527 -0.003896502 -0.002110979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020289385 -0.020540664 -0.007979026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000960126 -0.006835473 -0.002726758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027151559 0.000266546 0.000463807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002129807 0.002380690 -0.004321109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001690326 0.002935623 -0.000240148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002491528 -0.002604680 -0.003352462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006704035 0.002658521 -0.000253725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002650073 -0.003684443 -0.001726408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001873352 -0.004758805 0.004333288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000355197 -0.001695462 0.000172140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338903 -0.001699278 0.000544937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001408996 0.000436362 0.000104156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758514 0.000600897 0.000622044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002193837 -0.002960579 -0.008837729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000763600 -0.001401200 -0.001613196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000572135 -0.002109614 -0.000717281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008883768 0.005266764 -0.003315699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000823811 -0.000724334 -0.000783334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536750 -0.000002031 0.006509423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003675888 0.005402242 -0.002775493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002499062 -0.006225249 -0.002607313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002117627 0.001162287 0.005870278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006065594 0.000443237 -0.000441843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003335109 0.003920102 -0.004590709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010744460 -0.007676079 0.000402868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000916203 -0.003437528 -0.000431454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002896070 -0.003670602 -0.000716271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002139279 -0.001615406 -0.000543120</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048427621</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008135679</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">-1673.58456081068</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58459395161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033140938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58494276343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348811816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58494248395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000279481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58494363166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001147712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58494370294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58494378426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58494378689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58494378688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58494378693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1673.58494379</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.667003531059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.560181140978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.408356170994e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=640284364.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234100 IEndB=      234100 NGot=   939524096 MDV=   308756681</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756681 LenY=   308685484</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="266">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-100.707001 -100.704490 -18.745771 -14.014670 -9.975880 -9.975509 -9.959890 -9.935929 -9.933426 -9.931310 -9.928927 -9.928496 -9.922855 -9.918981 -9.901471 -9.898705 -9.894353 -9.894061 -9.884708 -9.882257 -9.185932 -9.183435 -7.011996 -7.009494 -6.997909 -6.997343 -6.995467 -6.994795 -0.926119 -0.850588 -0.829245 -0.775450 -0.768626 -0.726338 -0.718621 -0.699590 -0.680874 -0.664245 -0.661929 -0.625738 -0.584640 -0.578593 -0.565023 -0.545207 -0.526505 -0.524980 -0.504779 -0.468980 -0.456517 -0.443025 -0.440366 -0.434116 -0.414642 -0.411924 -0.404797 -0.396973 -0.391887 -0.389737 -0.387973 -0.381971 -0.372069 -0.370156 -0.365075 -0.343882 -0.338859 -0.335343 -0.330943 -0.327921 -0.319174 -0.315496 -0.302620 -0.296049 -0.294887 -0.293224 -0.290033 -0.288934 -0.284524 -0.280891 -0.278972 -0.275409 -0.259259 -0.232268 -0.223463 -0.210815 -0.191805 -0.053682 -0.051277 -0.040401 0.017841 0.049017 0.062731 0.066907 0.073997 0.079874 0.087361 0.095878 0.098509 0.102558 0.104901 0.109992 0.114690 0.120595 0.127747 0.132492 0.135852 0.143526 0.146964 0.152799 0.157944 0.159374 0.165565 0.169643 0.173260 0.179332 0.182346 0.186377 0.190478 0.194748 0.195911 0.206164 0.206753 0.212542 0.219425 0.220262 0.228596 0.231307 0.239020 0.249414 0.251525 0.263665 0.269817 0.276166 0.278942 0.280376 0.292468 0.295339 0.298726 0.301583 0.308758 0.311231 0.318931 0.324008 0.333938 0.337925 0.343128 0.351662 0.356293 0.365411 0.368438 0.369370 0.372758 0.380864 0.385283 0.388306 0.390988 0.395543 0.404311 0.413850 0.419994 0.423732 0.433523 0.444296 0.454917 0.460128 0.474090 0.477059 0.490942 0.502543 0.511095 0.519211 0.521357 0.533509 0.546377 0.559703 0.576607 0.604347 0.606723 0.617459 0.627482 0.649627 0.672606 0.674950 0.678488 0.701320 0.719434 0.737905 0.756116 0.772972 0.786859 0.806485 0.836932 0.855438 0.864268 0.870747 0.888172 0.895904 0.909386 0.916113 0.925124 0.938068 0.948653 0.952358 0.960788 0.970360 0.987624 1.012038 1.024116 1.031071 1.040722 1.049427 1.050228 1.057797 1.063626 1.082930 1.086170 1.093266 1.096216 1.113630 1.125758 1.143263 1.151789 1.168756 1.193252 1.204952 1.210378 1.214949 1.243197 1.270541 1.298792 1.318474 1.337418 1.359837 1.404307 1.434549 1.434833 1.460439 1.576930 1.768203 5.855903 5.859202 5.892585 5.898987 5.921532 5.957282 8.746808 8.905674 22.283343 22.481953 22.506298 22.512897 22.547582 22.565399 22.596871 22.609108 22.627874 22.645132 22.655214 22.659397 22.667006 22.672845 22.688010 22.772289 31.533517 41.566060 217.641753 217.818437</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">137.016881 137.016867 29.117608 22.049771 15.956129 15.955597 15.958607 15.957100 15.958359 15.958412 15.954276 15.954807 15.954674 15.953501 15.957717 15.957708 15.958728 15.958699 15.957637 15.957660 21.398226 21.398215 20.478806 20.478785 20.497735 20.498040 20.497646 20.498098 2.394076 1.805152 1.941041 2.759840 2.080042 1.353672 1.442453 1.831808 1.916862 1.416001 1.713597 1.635589 1.605055 1.431169 1.550853 1.430030 1.462205 1.368688 1.354373 1.287632 1.521640 1.128145 1.209845 1.257396 1.605598 1.211920 1.067729 1.248779 1.419520 1.259890 1.478328 1.225707 1.131486 1.192199 1.170440 1.185011 1.514651 1.270555 1.188660 1.505648 1.317436 1.215758 1.370014 1.978281 1.236747 1.234635 1.392334 1.393011 1.333509 1.118254 2.267580 2.007887 2.518321 1.528558 1.981441 2.008894 1.769530 1.478541 1.641476 2.645191 2.927877 1.541844 1.066232 1.060047 1.424725 1.324599 1.442607 1.104508 1.313195 1.169117 1.306902 1.430529 1.250357 1.237698 1.123317 1.283408 1.359887 1.112234 1.317683 1.230452 1.131713 1.149927 1.286094 1.353777 1.152733 1.101016 0.981458 1.280519 1.197311 1.366107 1.264381 1.399085 1.379827 1.200564 1.454554 1.494362 1.242100 1.340591 1.317246 1.623802 1.332223 1.718858 1.311343 1.373750 1.413819 1.547035 1.718770 1.370776 1.496781 1.463848 1.533048 1.644559 1.534096 1.578494 1.599359 1.637940 2.006994 1.865185 1.819696 1.673447 1.605858 2.106077 2.025146 1.948518 1.753472 2.124721 2.023501 1.821334 2.144126 2.226409 1.975446 2.012393 2.053577 2.405146 2.019467 2.019387 1.982602 2.176687 2.089451 2.002823 2.113119 2.574118 2.437980 2.169530 2.136398 2.129988 2.059774 2.044467 2.936932 2.564671 2.215979 2.943447 2.545981 2.427508 2.666545 2.551413 3.197481 2.680344 2.454440 2.418678 2.416900 2.804749 2.846624 2.998488 2.873066 2.813590 2.784938 2.833491 2.716715 2.826871 2.944149 2.931581 2.955024 2.852495 2.927354 3.024695 3.096874 2.969138 2.950607 2.851231 2.773693 2.747646 3.011864 2.725894 2.734425 2.601837 2.649648 2.693588 2.730519 2.845627 2.975042 2.940055 2.809219 2.855774 2.722685 3.245381 2.862691 2.833024 2.721633 2.804747 2.835112 2.795166 2.933497 2.895421 2.945278 2.848921 2.994485 2.963855 3.914431 5.029404 16.525662 16.519808 16.515778 16.577204 16.579299 16.512959 34.830733 34.908448 57.406472 57.408734 57.413569 57.415487 57.403551 57.405237 57.407685 57.406099 57.396253 57.390985 57.387753 57.385866 57.374268 57.374735 57.397223 57.383828 80.071481 105.845309 561.849590 562.042342</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.667003531059D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4929.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 16:28:44 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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.025112 0.029994 -0.467027 -0.146469 -0.357444 -0.361281 -0.446969 -0.387039 -0.387842 -0.186935 -0.324247 -0.318899 0.489906 -0.705427 -0.702123 -0.365733 -0.446177 -0.103061 -0.207079 -0.159652 0.202115 0.197579 0.205492 0.201046 0.231799 0.234791 0.196430 0.191809 0.205214 0.204373 0.220148 0.217791 0.188911 0.194898 0.198941 0.221792 0.210779 0.209604 0.223362 0.222700 0.211814 0.330440 0.310190 0.242106 0.254267</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="80">-9.97551 -9.95989 -9.93593 -9.93343 -9.93131 -9.92893 -9.92850 -9.92285 -9.91898 -9.90147 -9.89871 -9.89435 -9.89406 -9.88471 -9.88226 -9.18593 -9.18343 -7.01200 -7.00949 -6.99791 -6.99734 -6.99547 -6.99480 -0.92612 -0.85059 -0.82924 -0.77545 -0.76863 -0.72634 -0.71862 -0.69959 -0.68087 -0.66425 -0.66193 -0.62574 -0.58464 -0.57859 -0.56502 -0.54521 -0.52651 -0.52498 -0.50478 -0.46898 -0.45652 -0.44303 -0.44037 -0.43412 -0.41464 -0.41192 -0.40480 -0.39697 -0.39189 -0.38974 -0.38797 -0.38197 -0.37207 -0.37016 -0.36507 -0.34388 -0.33886 -0.33534 -0.33094 -0.32792 -0.31917 -0.31550 -0.30262 -0.29605 -0.29489 -0.29322 -0.29003 -0.28893 -0.28452 -0.28089 -0.27897 -0.27541 -0.25926 -0.23227 -0.22346 -0.21082 -0.19181</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.05368 -0.05128 -0.04040 0.01784 0.04902 0.06273 0.06691 0.07400 0.07987 0.08736 0.09588 0.09851 0.10256 0.10490 0.10999 0.11469 0.12060 0.12775 0.13249 0.13585 0.14353 0.14696 0.15280 0.15794 0.15937 0.16556 0.16964 0.17326 0.17933 0.18235 0.18638 0.19048 0.19475 0.19591 0.20616 0.20675 0.21254 0.21942 0.22026 0.22860 0.23131 0.23902 0.24941 0.25153 0.26367 0.26982 0.27617 0.27894 0.28038 0.29247 0.29534 0.29873 0.30158 0.30876 0.31123 0.31893 0.32401 0.33394 0.33792 0.34313 0.35166 0.35629 0.36541 0.36844 0.36937 0.37276 0.38086 0.38528 0.38831 0.39099 0.39554 0.40431 0.41385 0.41999 0.42373 0.43352 0.44430 0.45492 0.46013 0.47409 0.47706 0.49094 0.50254 0.51110 0.51921 0.52136 0.53351 0.54638 0.55970 0.57661 0.60435 0.60672 0.61746 0.62748 0.64963 0.67261 0.67495 0.67849 0.70132 0.71943 0.73791 0.75612 0.77297 0.78686 0.80648 0.83693 0.85544 0.86427 0.87075 0.88817 0.89590 0.90939 0.91611 0.92512 0.93807 0.94865 0.95236 0.96079 0.97036 0.98762 1.01204 1.02412 1.03107 1.04072 1.04943 1.05023 1.05780 1.06363 1.08293 1.08617 1.09327 1.09622 1.11363 1.12576 1.14326 1.15179 1.16876 1.19325 1.20495 1.21038 1.21495 1.24320 1.27054 1.29879 1.31847 1.33742 1.35984 1.40431 1.43455 1.43483 1.46044 1.57693 1.76820 5.85590 5.85920 5.89259 5.89899 5.92153 5.95728 8.74681 8.90567 22.28334 22.48195 22.50630 22.51290 22.54758 22.56540 22.59687 22.60911 22.62787 22.64513 22.65521 22.65940 22.66701 22.67285 22.68801 22.77229 31.53352 41.56606 217.64175 217.81844</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="266">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="266">-100.70700 -100.70449 -18.74577 -14.01467 -9.97588 -9.97551 -9.95989 -9.93593 -9.93343 -9.93131 -9.92893 -9.92850 -9.92285 -9.91898 -9.90147 -9.89871 -9.89435 -9.89406 -9.88471 -9.88226 -9.18593 -9.18343 -7.01200 -7.00949 -6.99791 -6.99734 -6.99547 -6.99480 -0.92612 -0.85059 -0.82924 -0.77545 -0.76863 -0.72634 -0.71862 -0.69959 -0.68087 -0.66425 -0.66193 -0.62574 -0.58464 -0.57859 -0.56502 -0.54521 -0.52651 -0.52498 -0.50478 -0.46898 -0.45652 -0.44303 -0.44037 -0.43412 -0.41464 -0.41192 -0.40480 -0.39697 -0.39189 -0.38974 -0.38797 -0.38197 -0.37207 -0.37016 -0.36507 -0.34388 -0.33886 -0.33534 -0.33094 -0.32792 -0.31917 -0.31550 -0.30262 -0.29605 -0.29489 -0.29322 -0.29003 -0.28893 -0.28452 -0.28089 -0.27897 -0.27541 -0.25926 -0.23227 -0.22346 -0.21082 -0.19181 -0.05368 -0.05128 -0.04040 0.01784 0.04902 0.06273 0.06691 0.07400 0.07987 0.08736 0.09588 0.09851 0.10256 0.10490 0.10999 0.11469 0.12060 0.12775 0.13249 0.13585 0.14353 0.14696 0.15280 0.15794 0.15937 0.16556 0.16964 0.17326 0.17933 0.18235 0.18638 0.19048 0.19475 0.19591 0.20616 0.20675 0.21254 0.21942 0.22026 0.22860 0.23131 0.23902 0.24941 0.25153 0.26367 0.26982 0.27617 0.27894 0.28038 0.29247 0.29534 0.29873 0.30158 0.30876 0.31123 0.31893 0.32401 0.33394 0.33792 0.34313 0.35166 0.35629 0.36541 0.36844 0.36937 0.37276 0.38086 0.38528 0.38831 0.39099 0.39554 0.40431 0.41385 0.41999 0.42373 0.43352 0.44430 0.45492 0.46013 0.47409 0.47706 0.49094 0.50254 0.51110 0.51921 0.52136 0.53351 0.54638 0.55970 0.57661 0.60435 0.60672 0.61746 0.62748 0.64963 0.67261 0.67495 0.67849 0.70132 0.71943 0.73791 0.75612 0.77297 0.78686 0.80648 0.83693 0.85544 0.86427 0.87075 0.88817 0.89590 0.90939 0.91611 0.92512 0.93807 0.94865 0.95236 0.96079 0.97036 0.98762 1.01204 1.02412 1.03107 1.04072 1.04943 1.05023 1.05780 1.06363 1.08293 1.08617 1.09327 1.09622 1.11363 1.12576 1.14326 1.15179 1.16876 1.19325 1.20495 1.21038 1.21495 1.24320 1.27054 1.29879 1.31847 1.33742 1.35984 1.40431 1.43455 1.43483 1.46044 1.57693 1.76820 5.85590 5.85920 5.89259 5.89899 5.92153 5.95728 8.74681 8.90567 22.28334 22.48195 22.50630 22.51290 22.54758 22.56540 22.59687 22.60911 22.62787 22.64513 22.65521 22.65940 22.66701 22.67285 22.68801 22.77229 31.53352 41.56606 217.64175 217.81844</array>
                        <matrix cols="266"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="266">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="266">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">0.74384 1.22401 0.97478 1.00997 1.09181 0.92227 1.80042 1.78991 1.79704 0.22731 0.22849 0.22805 0.89575 0.75821 0.84760 0.89612 0.72375 0.86316 0.74384 1.22401 0.97473 1.01008 1.09136 0.92121 1.78142 1.80311 1.80285 0.22898 0.22731 0.22755 0.65199 0.92788 0.92217 0.55418 0.95738 0.96616 1.13234 0.85944 0.94093 0.93504 1.08122 1.21488 1.14364 0.30669 0.44622 0.41893 1.15941 0.83090 0.82248 0.78336 0.90127 0.92833 1.17159 0.07304 0.09124 0.43102 1.17436 0.81416 0.73135 0.64716 0.87871 0.81497 0.92661 0.07963 0.10650 0.16580 1.17436 0.81417 0.73159 0.64903 0.92198 0.82662 0.87165 0.17884 0.04582 0.15379 1.17436 0.81413 0.73357 0.63978 0.78649 0.94759 0.89163 0.04152 0.25039 0.15053 1.17431 0.81420 0.72510 0.62145 0.86810 0.91747 0.86917 0.10882 0.19511 0.07895 1.17431 0.81420 0.72528 0.62229 0.90442 0.86678 0.88388 0.17598 0.08601 0.10645 1.17440 0.81397 0.73711 0.62289 0.87129 0.88985 0.79759 0.09211 0.13675 0.06076 1.17430 0.81429 0.72528 0.60312 0.87697 0.92334 0.85353 0.09034 0.18903 0.07464 1.17430 0.81428 0.72552 0.60299 0.89225 0.88118 0.87775 0.16037 0.09311 0.10858 1.17440 0.81391 0.75732 0.40710 0.90433 0.86246 0.81903 -0.17367 -0.10191 0.04735 1.17426 0.81436 0.72434 0.69095 0.87324 0.91558 0.91190 0.14985 0.22389 0.21521 1.17426 0.81437 0.72461 0.68948 0.91641 0.87485 0.91038 0.22755 0.15022 0.20736 1.17436 0.81397 0.75084 0.55895 0.90305 0.88212 0.83686 0.02937 0.21421 0.21815 1.17436 0.81407 0.74969 0.55065 0.91071 0.88425 0.82631 0.09503 0.20319 0.21995 1.17446 0.81391 0.74094 0.67767 0.92151 0.79787 0.82573 -0.03680 0.02511 0.11975 1.17438 0.81408 0.75390 0.51430 0.92574 0.86550 0.82399 0.04196 0.10591 0.18468 1.17445 0.81395 0.74151 0.67769 0.76042 0.90747 0.87867 -0.04634 0.05912 0.14378 0.51344 0.28206 0.51693 0.27984 0.51423 0.27640 0.51687 0.27947 0.51316 0.27324 0.51440 0.24277 0.51180 0.29335 0.51422 0.29391 0.51223 0.29358 0.51320 0.28340 0.51579 0.28119 0.51489 0.28232 0.51336 0.29086 0.51501 0.28493 0.51406 0.29648 0.51079 0.26706 0.51072 0.28098 0.51075 0.28327 0.51099 0.27097 0.51009 0.27215 0.51068 0.28440 0.46263 0.16560 0.50379 0.18167 0.51480 0.24609 0.51123 0.23322</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.022493 -0.016232 -0.479337 -0.192637 -0.339250 -0.367844 -0.429978 -0.372680 -0.359592 -0.196724 -0.324837 -0.330346 0.489668 -0.693575 -0.689491 -0.381880 -0.428211 -0.060142 -0.204448 -0.110711 0.204504 0.203231 0.209370 0.203654 0.213608 0.242831 0.194850 0.191872 0.194190 0.203395 0.203021 0.202788 0.195776 0.200063 0.189457 0.222152 0.208302 0.205979 0.218033 0.217766 0.204921 0.371773 0.314539 0.239111 0.255557</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.98631019e+00 -7.41305842e-01 -1.51615391e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.0487 -1.8842 -3.8537</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6250</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.8851 -130.8345 -139.2995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3697 -2.4255 2.2373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2121 8.8385 0.3735 -5.3697 -2.4255 2.2373</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-261.8297 -51.6114 -63.1426 -51.7495 -36.1508 -45.4755 -55.9283 -11.5015 -28.2138 6.9502</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11409.2911 -2292.4759 -1147.4619 -141.5020 -301.5265 -60.0346 -109.9082 -237.3565 -117.2448 -2153.5817 -2016.7363 -562.3440 -16.9005 -91.6497 -30.7113</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1673.5849438</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.901E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.13E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.8489409,6.5712281,0.2777128,-3.9922659,-1.8033142,1.6633655</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H25Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9863102 -0.7413058 -1.5161539</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.40966635"
                        y3="1.84700924"
                        z3="1.7451386">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026102 -0.000042891 -0.000007208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000045767 -0.000003702 0.000012078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000013416 -0.000018406 0.000030800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006432 0.000021420 0.000044910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000794 0.000020667 -0.000058850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000023891 0.000014622 -0.000013911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014767 -0.000016317 -0.000061764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005876 -0.000035086 -0.000014256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000037655 0.000012655 -0.000000406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000041161 0.000059024 0.000076836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002555 0.000001869 0.000011067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014544 -0.000027805 0.000007458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000047344 -0.000054337 -0.000036558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004901 -0.000013187 -0.000018377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002416 -0.000000275 0.000001959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009719 0.000030341 0.000030810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000038909 0.000013995 0.000022675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016700 0.000043393 0.000036700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000035419 -0.000007801 -0.000007577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000050003 0.000007985 0.000001997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000529 -0.000006668 -0.000013231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001108 0.000011262 -0.000017727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011328 0.000012449 -0.000004559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000042387 0.000023695 0.000002937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014399 0.000013343 -0.000005848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000011686 0.000004303 -0.000005551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003804 0.000006073 -0.000000548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001002 -0.000020663 0.000002549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003146 -0.000004135 0.000007061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005768 0.000004248 0.000013217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000018103 -0.000030505 -0.000017856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005163 0.000006174 -0.000000764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007543 -0.000005475 -0.000011591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009536 -0.000004088 0.000011932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000015330 0.000003198 -0.000001056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001759 -0.000007544 -0.000019379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001975 -0.000010515 -0.000006778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004112 -0.000001913 -0.000008958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001370 -0.000004851 0.000008363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000007693 -0.000000737 0.000015695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000354 0.000004398 0.000020184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000006782 -0.000001560 -0.000020663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002106 -0.000004345 -0.000000984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000003335 0.000002601 -0.000003486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000007997 0.000005089 -0.000001342</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.28651491"
                        y3="-0.22646523"
                        z3="0.00378419"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.42685969"
                        y3="-0.14370992"
                        z3="1.25317739"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.92665613"
                        y3="-0.26822478"
                        z3="-0.96169859"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.70520943"
                        y3="-1.5357896"
                        z3="-1.12007286"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.46157927"
                        y3="0.86357214"
                        z3="-1.78204875"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.46549214"
                        y3="-0.47628305"
                        z3="-1.15612808"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.0806837"
                        y3="-1.53001668"
                        z3="-0.41832879"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.1566507"
                        y3="2.253943"
                        z3="-1.18022752"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16743849"
                        y3="-0.94990012"
                        z3="0.19637691"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.0101784"
                        y3="-1.42674893"
                        z3="1.12169349"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.98080251"
                        y3="2.57639405"
                        z3="0.08628599"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.67921725"
                        y3="-0.7888236"
                        z3="0.18687853"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.40314289"
                        y3="-1.49817378"
                        z3="1.78253265"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.60330006"
                        y3="3.93575921"
                        z3="0.71179016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.28289192"
                        y3="0.28172004"
                        z3="0.88459731"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.49439275"
                        y3="-1.68685382"
                        z3="-0.54628635"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.6788121"
                        y3="0.45965344"
                        z3="0.83230959"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.89211911"
                        y3="-1.50664115"
                        z3="-0.5981546"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.48634181"
                        y3="-0.42788699"
                        z3="0.09030877"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.83899979"
                        y3="-1.77260662"
                        z3="-2.20366148"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.09753151"
                        y3="-2.35435664"
                        z3="-0.68798056"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.06713413"
                        y3="0.80368063"
                        z3="-2.82400355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.5580844"
                        y3="0.74173613"
                        z3="-1.85247635"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.23701249"
                        y3="-1.19908879"
                        z3="-1.97101321"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.00712311"
                        y3="0.49188529"
                        z3="-1.42240121"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.60039532"
                        y3="-2.4704748"
                        z3="-0.69650858"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.71108727"
                        y3="-0.70723253"
                        z3="-0.81255222"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.36373754"
                        y3="3.02118377"
                        z3="-1.95432156"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.07611592"
                        y3="2.33546072"
                        z3="-0.94543733"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.07907428"
                        y3="-2.02457652"
                        z3="0.35443244"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.51611575"
                        y3="-0.477891"
                        z3="1.40480009"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.36733481"
                        y3="-2.24032526"
                        z3="1.51490476"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.8354828"
                        y3="1.77170206"
                        z3="0.83337304"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.05980547"
                        y3="2.56989578"
                        z3="-0.17248599"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.32982626"
                        y3="-1.42167919"
                        z3="2.88259528"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.05313445"
                        y3="-0.67479572"
                        z3="1.4300415"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.91118057"
                        y3="-2.45176328"
                        z3="1.54317106"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.21431704"
                        y3="4.15206681"
                        z3="1.60700735"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.54060364"
                        y3="3.94714369"
                        z3="1.0181555"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.754528"
                        y3="4.76220147"
                        z3="-0.00855276"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.34298706"
                        y3="0.06511741"
                        z3="0.87495605"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.6501916"
                        y3="0.95020381"
                        z3="1.47379749"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.04643568"
                        y3="-2.53670072"
                        z3="-1.07440273"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.52754457"
                        y3="-2.19582295"
                        z3="-1.16196206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.08329999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H25Cl2NO/c1-3-5-9-19(10-6-4-2)12-16(20)13-7-8-14(17)15(18)11-13/h7-8,11,16,20H,3-6,9-10,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,8,9,17,19,5,6,16,7,13,20,18,10,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,13.3,14.3,15.3/rA:45ClClONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s13;s1s16;s17;s2s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s3;s16;s17;s19;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222502</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-Dec-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H25Cl2NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.40967"
                        y3="1.84701"
                        z3="1.74514"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.28652"
                        y3="-0.22647"
                        z3="0.00378"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.42686"
                        y3="-0.14371"
                        z3="1.25318"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.92666"
                        y3="-0.26823"
                        z3="-0.9617"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.70521"
                        y3="-1.53579"
                        z3="-1.12007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.46158"
                        y3="0.86357"
                        z3="-1.78205"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.46549"
                        y3="-0.47628"
                        z3="-1.15613"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.08068"
                        y3="-1.53002"
                        z3="-0.41833"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.15665"
                        y3="2.25394"
                        z3="-1.18023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16744"
                        y3="-0.9499"
                        z3="0.19638"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.01018"
                        y3="-1.42675"
                        z3="1.12169"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.9808"
                        y3="2.57639"
                        z3="0.08629"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.67922"
                        y3="-0.78882"
                        z3="0.18688"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.40314"
                        y3="-1.49817"
                        z3="1.78253"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6033"
                        y3="3.93576"
                        z3="0.71179"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.28289"
                        y3="0.28172"
                        z3="0.8846"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.49439"
                        y3="-1.68685"
                        z3="-0.54629"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.67881"
                        y3="0.45965"
                        z3="0.83231"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.89212"
                        y3="-1.50664"
                        z3="-0.59816"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.48634"
                        y3="-0.42789"
                        z3="0.09031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.8390"
                        y3="-1.77261"
                        z3="-2.20366"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.09753"
                        y3="-2.35436"
                        z3="-0.68798"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.06713"
                        y3="0.80368"
                        z3="-2.8240"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.55808"
                        y3="0.74174"
                        z3="-1.85248"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.23701"
                        y3="-1.19909"
                        z3="-1.97101"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.00712"
                        y3="0.49189"
                        z3="-1.4224"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6004"
                        y3="-2.47048"
                        z3="-0.69651"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.71109"
                        y3="-0.70723"
                        z3="-0.81255"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.36374"
                        y3="3.02118"
                        z3="-1.95432"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.07612"
                        y3="2.33546"
                        z3="-0.94544"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.07907"
                        y3="-2.02458"
                        z3="0.35443"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.51612"
                        y3="-0.47789"
                        z3="1.4048"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.36734"
                        y3="-2.24032"
                        z3="1.51491"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.83548"
                        y3="1.7717"
                        z3="0.83337"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.0598"
                        y3="2.5699"
                        z3="-0.17249"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.32983"
                        y3="-1.42168"
                        z3="2.8826"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.05313"
                        y3="-0.6748"
                        z3="1.43004"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.91118"
                        y3="-2.45176"
                        z3="1.54317"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.21432"
                        y3="4.15207"
                        z3="1.60701"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.5406"
                        y3="3.94714"
                        z3="1.01815"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.75453"
                        y3="4.7622"
                        z3="-0.00855"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.34299"
                        y3="0.06512"
                        z3="0.87496"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.65019"
                        y3="0.9502"
                        z3="1.4738"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.04644"
                        y3="-2.5367"
                        z3="-1.0744"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.52754"
                        y3="-2.19582"
                        z3="-1.16196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
               </bondArray>
               <formula concise="C16H25Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.08329999999984</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/C16H25Cl2NO/c1-3-5-9-19(10-6-4-2)12-16(20)13-7-8-14(17)15(18)11-13/h7-8,11,16,20H,3-6,9-10,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,8,9,17,19,5,6,16,7,13,20,18,10,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,13.3,14.3,15.3/rA:45ClClONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s13;s1s16;s17;s2s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s3;s16;s17;s19;/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-6752.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=000222502-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222502</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000334 0.000088 0.073011 0.025651</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.684371e-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">1811.2364941688</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="4.409666"
                                 y3="1.847009"
                                 z3="1.745139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.286515"
                                 y3="-0.226465"
                                 z3="0.003784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.42686"
                                 y3="-0.14371"
                                 z3="1.253177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.926656"
                                 y3="-0.268225"
                                 z3="-0.961699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.705209"
                                 y3="-1.53579"
                                 z3="-1.120073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.461579"
                                 y3="0.863572"
                                 z3="-1.782049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.465492"
                                 y3="-0.476283"
                                 z3="-1.156128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.080684"
                                 y3="-1.530017"
                                 z3="-0.418329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.156651"
                                 y3="2.253943"
                                 z3="-1.180228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.167438"
                                 y3="-0.9499"
                                 z3="0.196377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.010178"
                                 y3="-1.426749"
                                 z3="1.121693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.980803"
                                 y3="2.576394"
                                 z3="0.086286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.679217"
                                 y3="-0.788824"
                                 z3="0.186879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.403143"
                                 y3="-1.498174"
                                 z3="1.782533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.6033"
                                 y3="3.935759"
                                 z3="0.71179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.282892"
                                 y3="0.28172"
                                 z3="0.884597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.494393"
                                 y3="-1.686854"
                                 z3="-0.546286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.678812"
                                 y3="0.459653"
                                 z3="0.83231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.892119"
                                 y3="-1.506641"
                                 z3="-0.598155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.486342"
                                 y3="-0.427887"
                                 z3="0.090309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.8390"
                                 y3="-1.772607"
                                 z3="-2.203661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.097532"
                                 y3="-2.354357"
                                 z3="-0.687981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.067134"
                                 y3="0.803681"
                                 z3="-2.824004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.558084"
                                 y3="0.741736"
                                 z3="-1.852476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.237012"
                                 y3="-1.199089"
                                 z3="-1.971013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.007123"
                                 y3="0.491885"
                                 z3="-1.422401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.600395"
                                 y3="-2.470475"
                                 z3="-0.696509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.711087"
                                 y3="-0.707233"
                                 z3="-0.812552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.363738"
                                 y3="3.021184"
                                 z3="-1.954322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.076116"
                                 y3="2.335461"
                                 z3="-0.945437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.079074"
                                 y3="-2.024577"
                                 z3="0.354432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.516116"
                                 y3="-0.477891"
                                 z3="1.4048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.367335"
                                 y3="-2.240325"
                                 z3="1.514905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.835483"
                                 y3="1.771702"
                                 z3="0.833373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.059805"
                                 y3="2.569896"
                                 z3="-0.172486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.329826"
                                 y3="-1.421679"
                                 z3="2.882595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.053134"
                                 y3="-0.674796"
                                 z3="1.430042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.911181"
                                 y3="-2.451763"
                                 z3="1.543171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.214317"
                                 y3="4.152067"
                                 z3="1.607007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.540604"
                                 y3="3.947144"
                                 z3="1.018155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.754528"
                                 y3="4.762201"
                                 z3="-0.008553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.342987"
                                 y3="0.065117"
                                 z3="0.874956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.650192"
                                 y3="0.950204"
                                 z3="1.473797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.046436"
                                 y3="-2.536701"
                                 z3="-1.074403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.527545"
                                 y3="-2.195823"
                                 z3="-1.161962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H25Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.08329999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25Cl2NO/c1-3-5-9-19(10-6-4-2)12-16(20)13-7-8-14(17)15(18)11-13/h7-8,11,16,20H,3-6,9-10,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,8,9,17,19,5,6,16,7,13,20,18,10,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,13.3,14.3,15.3/rA:45ClClONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s13;s1s16;s17;s2s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s3;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.294567 0.000000 5.253282 6.829146 0.000000 7.207646 8.269829 2.677792 0.000000 8.382972 9.155790 3.572265 1.495977 0.000000 7.786027 8.994806 3.790422 1.496690 2.500901 0.000000 6.130432 6.855465 2.432457 1.488654 2.477940 2.484221 0.000000 9.389938 10.457354 4.250436 2.554840 1.544153 3.195388 3.837228 0.000000 7.199992 8.879266 3.829148 2.542043 3.829701 1.545413 3.211656 4.312858 0.000000 5.312049 6.164702 1.456008 2.488182 3.213784 3.756938 1.566583 4.331390 4.190590 0.000000 9.055382 10.426519 3.808365 3.166033 2.596218 4.009420 4.319335 1.545090 4.720370 4.305354 0.000000 7.609391 9.682252 3.909377 3.209573 4.294335 2.587282 4.145988 4.281003 1.545076 4.728455 4.261084 0.000000 4.102577 4.645101 2.447187 3.820023 4.635652 4.873734 2.549731 5.838844 5.083433 1.520366 5.800866 5.748965 0.000000 10.367394 11.892405 5.184417 4.596689 3.963002 5.190076 5.836128 2.567821 5.778931 5.817892 1.543426 5.034589 7.294458 0.000000 7.390019 9.841453 4.655326 4.575139 5.770958 3.959501 5.246471 5.773607 2.570551 5.640240 5.559120 1.543255 6.398216 6.205904 0.000000 2.777378 4.130748 2.767598 4.629421 5.674786 5.473532 3.506101 6.743523 5.278514 2.542770 6.525167 5.797354 1.413258 7.940368 6.103830 0.000000 4.626779 4.100671 3.762058 4.661625 5.233346 5.709067 3.255504 6.578192 6.128946 2.551347 6.720063 6.968013 1.417216 8.235901 7.693049 2.442835 0.000000 1.814431 2.820874 4.171057 5.930392 6.967734 6.685987 4.690961 8.107568 6.428251 3.836795 7.922299 7.027632 2.444106 9.339053 7.180722 1.408186 2.812626 0.000000 4.123815 2.781063 4.892708 5.960200 6.618005 6.883966 4.512399 7.974865 7.146217 3.848960 8.087679 8.023509 2.455295 9.595293 8.574739 2.826022 1.410250 2.440910 0.000000 2.814159 1.813472 5.056933 6.500674 7.376373 7.310759 5.106526 8.652591 7.275702 4.351630 8.616979 8.048849 2.831881 10.090146 8.348094 2.447372 2.440924 1.410814 1.410955 0.000000 9.013201 9.515166 4.519010 2.153603 1.117204 2.696228 2.900228 2.188159 4.210240 3.933916 3.542493 4.917090 5.205458 4.747619 6.414113 6.323873 5.585636 7.528743 6.925052 7.793023 0.000000 8.118816 8.677483 3.383223 2.110940 1.107261 3.418272 2.531774 2.164519 4.634893 2.807967 2.791700 5.068724 4.180922 4.214683 6.463801 5.348833 4.642350 6.602733 6.050009 6.903942 1.784795 0.000000 7.994657 8.879248 4.495715 2.153345 2.963721 1.115726 2.642986 3.909962 2.193917 4.146210 4.931406 3.528043 5.063263 6.135770 4.753864 5.740112 5.674354 6.819302 6.767916 7.277227 2.760048 3.812705 0.000000 8.811895 10.064753 4.498184 2.115434 2.539869 1.105499 3.395968 2.736923 2.168571 4.575909 3.708422 2.730938 5.825024 4.651315 4.205812 6.466853 6.651065 7.724009 7.882515 8.357944 2.638623 3.615944 1.780628 0.000000 6.684319 6.884927 3.397833 2.177182 2.632387 3.039568 1.112964 4.158624 4.029117 2.218841 4.883998 5.100504 2.914918 6.392767 6.258068 4.086223 3.119028 5.093498 4.362230 5.210938 2.674582 2.538178 2.843946 3.848425 0.000000 5.601580 6.493066 2.781884 2.115330 3.388589 2.508356 1.103790 4.657268 2.789976 2.174778 5.116446 3.932440 2.659650 6.583993 4.811982 3.257388 3.431044 4.320981 4.458428 4.829648 3.709153 3.606976 2.511046 3.585626 1.792545 0.000000 10.285111 11.137810 5.160766 3.474063 2.155173 4.107165 4.613618 1.109930 5.340973 5.083466 2.177976 5.357866 6.560629 2.781263 6.856495 7.579849 7.139513 8.914494 8.547599 9.346659 2.420958 2.505570 4.654433 3.569450 4.720158 5.513678 0.000000 9.810916 11.038333 4.789509 2.822770 2.191945 2.909921 4.265731 1.108960 3.927963 4.987668 2.179514 3.818900 6.468501 2.799821 5.322007 7.264577 7.276640 8.628882 8.642926 9.245858 2.564160 3.091796 3.649560 2.123763 4.647720 4.892553 1.770520 0.000000 7.806645 9.445014 4.904702 3.463604 4.645276 2.166689 4.058661 5.101040 1.109399 5.177052 5.653029 2.177771 5.953687 6.605048 2.828779 6.095514 6.910110 7.130159 7.840672 7.937267 4.823741 5.529098 2.400342 2.575406 4.725880 3.497703 6.061604 4.551349 0.000000 6.129567 7.853204 3.376644 2.739136 4.203692 2.187666 2.884988 4.924144 1.108751 3.693746 5.199613 2.179526 4.316846 6.392319 2.763991 4.341637 5.393225 5.411874 6.290128 6.296809 4.644040 4.806659 2.618679 3.085911 3.774778 2.183807 5.964858 4.742221 1.773707 0.000000 6.088681 6.623963 2.113376 2.868890 3.051174 4.310718 2.197345 4.105439 4.997724 1.113858 4.049650 5.446179 2.155631 5.537353 6.482671 3.343496 2.747377 4.530063 4.116558 4.843780 3.771541 2.295551 4.696156 4.962504 2.472664 3.081378 4.663223 4.955077 6.000812 4.657648 0.000000 8.266741 9.905435 3.110976 2.858437 2.855119 3.614910 3.983047 2.179336 3.999179 3.905336 1.106607 3.369525 5.345231 2.178194 4.560022 5.871636 6.433859 7.278305 7.742874 8.109853 3.893041 3.148529 4.650243 3.478376 4.761172 4.609399 3.092176 2.529269 4.985499 4.403653 3.912642 0.000000 8.788689 9.976770 3.620869 3.478261 2.806758 4.617843 4.320527 2.179633 5.378470 3.987271 1.108949 5.038962 5.416474 2.183329 6.274771 6.219571 6.238164 7.576543 7.596248 8.185026 3.784922 2.545213 5.457346 4.502036 4.799450 5.232950 2.542392 3.094042 6.381710 5.678097 3.493695 1.772127 0.000000 7.302683 9.375059 3.105882 2.865232 3.843491 2.793732 3.824710 3.744146 2.178981 4.102489 3.419521 1.107604 5.230369 4.264490 2.179870 5.331082 6.501742 6.645112 7.619543 7.681110 4.667517 4.459087 3.860548 2.965934 4.841718 3.837456 4.842677 3.517397 3.091115 2.564637 4.715815 2.418772 4.104109 0.000000 8.713885 10.719004 4.753363 3.637047 4.426004 2.838408 4.813091 4.107330 2.176549 5.513130 4.201254 1.109617 6.659318 4.709124 2.183789 6.825172 7.824139 8.083869 8.946085 9.060485 4.947057 5.325835 3.757765 2.533034 5.661598 4.722780 5.096291 3.401974 2.501049 3.091086 6.101889 3.474541 5.144417 1.774213 0.000000 10.336142 12.027280 5.322338 5.262188 4.787796 5.933643 6.392715 3.531033 6.331332 6.136632 2.200516 5.414965 7.536184 1.105153 6.391282 8.052766 8.546692 9.428607 9.857338 10.253860 5.674272 4.905775 6.939932 5.499121 7.038736 7.108156 3.800267 3.814103 7.206419 6.845727 5.858796 2.522728 2.528266 4.540786 5.184510 0.000000 10.767032 12.429889 5.654051 4.786810 4.295695 5.058001 6.160311 2.835214 5.529340 6.347687 2.198677 4.670667 7.832478 1.106657 5.802970 8.408434 8.831215 9.816060 10.183988 10.627154 4.973896 4.791006 6.014233 4.359675 6.757909 6.786149 3.139607 2.613689 6.223008 6.282934 6.218379 2.544773 3.109919 4.085908 4.131523 1.786314 0.000000 11.182134 12.494217 5.957263 5.188319 4.267333 5.826516 6.390952 2.836867 6.607349 6.404612 2.200479 5.999333 7.887904 1.106675 7.241112 8.663053 8.695090 10.047369 10.078850 10.691836 4.892678 4.419440 6.666846 5.221678 6.790793 7.233089 2.595126 3.167498 7.400673 7.244897 5.967333 3.106711 2.552774 5.272702 5.620332 1.786926 1.786214 0.000000 7.966021 10.583368 5.133109 5.272125 6.328339 4.781894 6.050833 6.094149 3.534149 6.281418 5.656157 2.202241 7.097594 6.061930 1.105235 6.761713 8.445060 7.858073 9.348002 9.087161 7.054347 6.989115 5.671118 4.869965 7.092351 5.732394 7.147409 5.630931 3.832159 3.793011 7.039149 4.644188 6.394886 2.531435 2.526798 6.096651 5.602571 7.133563 0.000000 6.351755 8.928144 4.246263 4.673135 5.999241 4.265883 5.044807 6.206028 2.842416 5.251073 5.915086 2.195793 5.786852 6.719745 1.106034 5.298329 7.104267 6.280082 7.865794 7.505056 6.691897 6.552098 4.992072 4.752409 6.092470 4.499632 7.313565 5.921712 3.220337 2.582434 6.183692 4.861386 6.470586 2.538386 3.108185 6.830710 6.472628 7.766827 1.786073 0.000000 7.930918 10.326054 5.574761 5.186429 6.395514 4.293066 5.830809 6.443494 2.832250 6.419344 6.415389 2.199533 7.107051 7.029612 1.106693 6.800590 8.332505 7.785039 9.155541 8.909376 6.894153 7.179043 4.906033 4.495541 6.762109 5.270939 7.496140 5.864234 2.640052 3.095785 7.304120 5.480524 7.192484 3.107809 2.556721 7.295976 6.520069 8.025807 1.787094 1.786633 0.000000 6.084848 7.684612 1.012891 1.955783 2.898050 2.991397 2.277809 3.422283 3.110754 1.942193 3.066016 3.100154 3.215024 4.444372 4.073927 3.632356 4.451384 5.037454 5.660991 5.902525 3.884993 2.977577 3.840855 3.578177 3.304684 2.691563 4.416949 3.845557 4.217236 2.922244 2.497047 2.301756 3.134100 2.267533 3.840853 4.704898 4.800112 5.258288 4.554222 3.889690 4.983536 0.000000 2.914204 5.004096 2.357852 4.495559 5.646047 5.245446 3.664354 6.524920 4.820336 2.727775 6.149282 5.100568 2.163612 7.472577 5.252275 1.092857 3.427461 2.183448 3.918585 3.443388 6.410167 5.444157 5.684283 6.183340 4.477468 3.368191 7.448564 6.959911 5.670326 3.899280 3.618378 5.360499 5.946154 4.605028 6.159360 7.505411 7.872977 8.291716 5.825214 4.401186 6.010844 3.178224 0.000000 5.722900 4.947519 4.154663 4.576477 4.856134 5.690766 3.249890 6.243833 6.373963 2.768294 6.537385 7.263888 2.186494 8.045921 8.167207 3.440507 1.096272 3.908752 2.166652 3.428818 5.072134 4.165938 5.580387 6.539434 2.794146 3.675669 6.657894 7.005686 7.149404 5.788344 2.611826 6.428618 6.008433 6.784916 8.011053 8.444545 8.679975 8.377504 8.922169 7.699734 8.801094 4.696557 4.336916 0.000000 4.980926 2.886401 5.881343 6.738876 7.262928 7.654558 5.280840 8.665904 8.029896 4.733703 8.871261 8.983734 3.451375 10.381490 9.589379 3.919833 2.184448 3.427685 1.093900 2.166905 7.451861 6.643902 7.432980 8.630380 4.934475 5.277766 9.143925 9.364310 8.679561 7.209746 4.852805 8.616266 8.336470 8.598651 9.870852 10.682954 10.999217 10.786577 10.387460 8.905694 10.137704 6.612415 5.012372 2.505946 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H25Cl2NO</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="4.152652"
                                 y3="1.911004"
                                 z3="1.053744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.911155"
                                 y3="-0.507907"
                                 z3="-0.32854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.73354"
                                 y3="-0.014835"
                                 z3="1.168839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.338012"
                                 y3="-0.529461"
                                 z3="-0.912362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.143751"
                                 y3="-1.783612"
                                 z3="-0.786509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.892511"
                                 y3="0.434501"
                                 z3="-1.914055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.891241"
                                 y3="-0.808084"
                                 z3="-1.125226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.484303"
                                 y3="-1.606949"
                                 z3="-0.040773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.536877"
                                 y3="1.907169"
                                 z3="-1.608975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.203006"
                                 y3="-1.0257"
                                 z3="0.265155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.339529"
                                 y3="-1.208254"
                                 z3="1.444954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.294975"
                                 y3="2.490207"
                                 z3="-0.395463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.309067"
                                 y3="-0.907689"
                                 z3="0.159239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.700738"
                                 y3="-1.114799"
                                 z3="2.166437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.866246"
                                 y3="3.935242"
                                 z3="-0.064253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.962382"
                                 y3="0.262453"
                                 z3="0.607844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.073976"
                                 y3="-1.951303"
                                 z3="-0.418935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.356997"
                                 y3="0.391601"
                                 z3="0.461705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.470452"
                                 y3="-1.819883"
                                 z3="-0.565186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.114024"
                                 y3="-0.64325"
                                 z3="-0.126844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.332372"
                                 y3="-2.222994"
                                 z3="-1.796217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.529799"
                                 y3="-2.51768"
                                 z3="-0.229523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.548703"
                                 y3="0.163393"
                                 z3="-2.940282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.99296"
                                 y3="0.328975"
                                 z3="-1.912011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.713293"
                                 y3="-1.680962"
                                 z3="-1.792391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.43021"
                                 y3="0.078037"
                                 z3="-1.594898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.031838"
                                 y3="-2.570131"
                                 z3="-0.107327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.119096"
                                 y3="-0.860815"
                                 z3="-0.560499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.767714"
                                 y3="2.514365"
                                 z3="-2.508304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.44528"
                                 y3="2.005494"
                                 z3="-1.441414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.459288"
                                 y3="-2.042631"
                                 z3="0.640457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.817241"
                                 y3="-0.23523"
                                 z3="1.515801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.692208"
                                 y3="-1.945868"
                                 z3="1.961355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.127714"
                                 y3="1.842595"
                                 z3="0.487379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.384949"
                                 y3="2.46075"
                                 z3="-0.601233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.574355"
                                 y3="-0.827907"
                                 z3="3.226193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.353116"
                                 y3="-0.359481"
                                 z3="1.688329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.234998"
                                 y3="-2.08361"
                                 z3="2.139978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.430728"
                                 y3="4.336685"
                                 z3="0.796996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.790233"
                                 y3="3.979148"
                                 z3="0.187898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.037791"
                                 y3="4.609527"
                                 z3="-0.924882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.662964"
                                 y3="0.139549"
                                 z3="0.796973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.369182"
                                 y3="1.048401"
                                 z3="1.081908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.58779"
                                 y3="-2.875998"
                                 z3="-0.751162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.067235"
                                 y3="-2.621263"
                                 z3="-1.010448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H25Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.08329999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25Cl2NO/c1-3-5-9-19(10-6-4-2)12-16(20)13-7-8-14(17)15(18)11-13/h7-8,11,16,20H,3-6,9-10,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,8,9,17,19,5,6,16,7,13,20,18,10,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,13.3,14.3,15.3/rA:45ClClONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s13;s1s16;s17;s2s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s3;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4468711 0.1113625 0.1009430</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= 15931 NPrTT= 77521 LenC2= 13426 LenP2D= 41049.</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= 266 RedAO= T EigKep= 6.47D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 249 249 249 249 249 MxSgAt= 45 MxSgA2= 45.</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">-1673.14497932708</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.68166741547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.463311911610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.20305163417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.521384218703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.24532526716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042273632981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.55220197302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.306876705860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.57453922804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022337255027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58396057130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009421343255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58481605680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000855485503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58487783373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061776926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58488633652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008502796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58488910539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002768869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58496174922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072643827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58496194821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58496199155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58496223389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58496225073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58496225112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58496225114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.58496225115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1673.58496225</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">1.667003429409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.560181163141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.408356277312e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=640284808.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234544 IEndB=      234544 NGot=   939524096 MDV=   308756237</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756237 LenY=   308685040</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523376 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=640063466.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.51D+02 7.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 7.63D+01 1.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.88D-01 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 9.40D-04 3.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.23D-07 2.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.38D-11 2.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.49D-15 4.25D-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 616 with 138 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 206.20 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">269.677 11.059 198.704 -5.056 19.605 150.206</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">412.069 25.543 350.254 -7.059 52.951 249.277</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">PT4540.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 16:47:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-100.70699 -100.70449 -18.74577 -14.01469 -9.97588 -9.97551 -9.95990 -9.93593 -9.93344 -9.93131 -9.92892 -9.92849 -9.92286 -9.91897 -9.90149 -9.89870 -9.89434 -9.89406 -9.88471 -9.88225 -9.18593 -9.18344 -7.01199 -7.00950 -6.99790 -6.99734 -6.99547 -6.99480 -0.92612 -0.85059 -0.82924 -0.77545 -0.76863 -0.72634 -0.71862 -0.69959 -0.68087 -0.66425 -0.66193 -0.62574 -0.58464 -0.57859 -0.56502 -0.54521 -0.52650 -0.52498 -0.50478 -0.46898 -0.45652 -0.44303 -0.44037 -0.43412 -0.41464 -0.41192 -0.40479 -0.39698 -0.39189 -0.38974 -0.38797 -0.38198 -0.37207 -0.37015 -0.36508 -0.34389 -0.33886 -0.33534 -0.33094 -0.32792 -0.31917 -0.31550 -0.30262 -0.29605 -0.29489 -0.29322 -0.29003 -0.28893 -0.28452 -0.28089 -0.27897 -0.27541 -0.25925 -0.23226 -0.22346 -0.21081 -0.19182</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.05368 -0.05128 -0.04040 0.01784 0.04901 0.06272 0.06692 0.07400 0.07987 0.08736 0.09588 0.09851 0.10256 0.10490 0.10999 0.11469 0.12059 0.12775 0.13250 0.13586 0.14351 0.14696 0.15280 0.15795 0.15938 0.16556 0.16965 0.17326 0.17934 0.18234 0.18638 0.19048 0.19475 0.19592 0.20617 0.20676 0.21255 0.21942 0.22027 0.22860 0.23132 0.23903 0.24941 0.25154 0.26368 0.26983 0.27618 0.27894 0.28039 0.29246 0.29535 0.29874 0.30158 0.30875 0.31123 0.31895 0.32401 0.33396 0.33790 0.34312 0.35166 0.35631 0.36542 0.36844 0.36937 0.37276 0.38089 0.38528 0.38830 0.39100 0.39556 0.40431 0.41386 0.42000 0.42374 0.43351 0.44429 0.45489 0.46014 0.47410 0.47707 0.49094 0.50255 0.51107 0.51922 0.52136 0.53351 0.54636 0.55971 0.57663 0.60435 0.60673 0.61744 0.62747 0.64963 0.67262 0.67493 0.67850 0.70132 0.71945 0.73791 0.75610 0.77297 0.78683 0.80650 0.83692 0.85544 0.86428 0.87075 0.88817 0.89591 0.90939 0.91611 0.92513 0.93806 0.94865 0.95239 0.96077 0.97036 0.98763 1.01203 1.02411 1.03107 1.04072 1.04943 1.05025 1.05780 1.06363 1.08293 1.08617 1.09327 1.09622 1.11363 1.12578 1.14327 1.15179 1.16876 1.19325 1.20495 1.21038 1.21495 1.24321 1.27055 1.29879 1.31847 1.33742 1.35983 1.40432 1.43456 1.43483 1.46044 1.57696 1.76821 5.85591 5.85922 5.89260 5.89900 5.92154 5.95729 8.74681 8.90567 22.28334 22.48195 22.50629 22.51290 22.54758 22.56540 22.59687 22.60910 22.62787 22.64513 22.65522 22.65940 22.66700 22.67285 22.68801 22.77229 31.53350 41.56606 217.64176 217.81844</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.022490 -0.016236 -0.479384 -0.192575 -0.339289 -0.367725 -0.430214 -0.373060 -0.359568 -0.196461 -0.324439 -0.330389 0.489457 -0.693722 -0.689432 -0.381731 -0.428168 -0.060063 -0.204456 -0.110715 0.204544 0.203231 0.209335 0.203650 0.213671 0.242832 0.194911 0.191959 0.194171 0.203387 0.202977 0.202737 0.195708 0.200070 0.189462 0.222169 0.208329 0.205995 0.218015 0.217742 0.204908 0.371733 0.314455 0.239109 0.255564</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl O N 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="20">-0.022490 -0.016236 -0.107651 -0.192575 0.068486 0.045259 0.026289 0.013810 0.037990 0.006516 0.074006 0.059142 0.489457 -0.057229 -0.048767 -0.067277 -0.189059 -0.060063 0.051108 -0.110715</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.06749499e+00 -9.71749806e-01 -1.25516933e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.69676595e+02 1.10590782e+01 1.98704018e+02 -5.05647270e+00 1.96052140e+01 1.50206363e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.5410 -0.0005 0.0017 0.0018 2.4375 7.4779 15.5741 17.6549 27.6305</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">15.3887 17.0085 27.5435 37.5959 43.4588 49.5207 65.1480 79.1326 86.4910 110.2595 122.4765 151.3145 172.0479 180.1827 190.8021 214.8702 228.4891 232.0268 262.2864 273.4782 286.8869 291.1523 317.5604 338.5841 367.5342 390.9687 413.6636 423.7759 447.6024 474.0744 514.9131 530.2610 557.4824 589.2877 650.6156 673.5801 697.9872 708.5227 725.6655 739.6510 773.3227 813.9968 817.5246 823.2882 845.0784 851.9690 884.3626 907.4586 920.9536 942.9855 947.6745 951.6366 969.2630 1003.1683 1012.3596 1028.2186 1042.8593 1048.7377 1058.7556 1083.4165 1098.4171 1111.1153 1113.8745 1120.7480 1142.2103 1147.3474 1175.5807 1195.8178 1222.7986 1230.3147 1244.5783 1250.7751 1260.9392 1264.5122 1276.7389 1287.1459 1290.9701 1294.8863 1302.8782 1310.2995 1347.9461 1355.0623 1358.1684 1363.7683 1369.9555 1376.4330 1381.8724 1388.8534 1390.2708 1401.1251 1451.3895 1458.3329 1459.2014 1465.9832 1469.0101 1471.0566 1475.2371 1477.1097 1477.7444 1479.1321 1485.5809 1486.8768 1571.4852 1597.0098 2886.8817 2900.3871 2912.8928 2934.1102 2967.2597 2967.6104 2971.9607 2973.5601 2974.6314 2978.6946 3006.3961 3009.3236 3022.3868 3030.5737 3038.5546 3043.3901 3061.8394 3069.0001 3070.2687 3074.1615 3075.1698 3131.4928 3168.7560 3179.7470 3186.6850</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.7207 5.9084 3.8558 2.2578 4.3592 4.4752 1.7187 3.1501 2.9702 2.4926 5.7570 6.7354 4.3615 7.2814 9.9415 1.3922 1.1642 1.9382 2.5556 2.2710 4.0860 2.6860 4.3632 3.6733 2.7966 2.3923 6.8020 4.4022 3.3181 6.5851 2.4138 3.0267 3.4128 3.7721 5.5400 4.5220 2.0148 1.3823 1.6545 1.1450 1.7430 1.6054 1.8389 1.8791 2.5604 1.5369 1.5486 2.2701 1.5590 1.4723 1.4442 1.3535 1.8230 4.9852 2.4409 3.4606 3.9093 2.6493 2.2485 2.1352 1.8857 1.9601 2.1819 2.0176 1.5115 1.8817 2.3324 2.2739 1.3423 1.3596 1.3914 1.3863 1.2925 1.2914 1.2613 1.1109 1.1293 1.2564 1.2741 1.2615 1.3830 1.5042 1.4753 1.3585 1.6868 3.8042 2.5788 1.2156 1.2133 1.4632 1.1210 1.1085 2.1010 1.1686 1.0891 1.0706 1.0547 1.0457 1.0479 1.0730 1.0761 1.0849 8.0074 6.7201 1.0698 1.0703 1.0819 1.0693 1.0586 1.0564 1.0408 1.0463 1.0524 1.0625 1.0949 1.0958 1.0918 1.0971 1.1001 1.0946 1.0934 1.1011 1.1003 1.0990 1.0996 1.0894 1.0952 1.0918 1.0636</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0007 0.0010 0.0017 0.0019 0.0049 0.0065 0.0043 0.0116 0.0131 0.0179 0.0509 0.0909 0.0761 0.1393 0.2132 0.0379 0.0358 0.0615 0.1036 0.1001 0.1981 0.1342 0.2592 0.2481 0.2226 0.2155 0.6858 0.4658 0.3917 0.8720 0.3771 0.5014 0.6249 0.7718 1.3817 1.2088 0.5783 0.4089 0.5133 0.3691 0.6142 0.6267 0.7241 0.7504 1.0773 0.6573 0.7136 1.1014 0.7791 0.7714 0.7642 0.7222 1.0091 2.9558 1.4739 2.1556 2.5050 1.7168 1.4850 1.4767 1.3405 1.4257 1.5950 1.4932 1.1618 1.4594 1.8992 1.9158 1.1825 1.2126 1.2698 1.2779 1.2108 1.2167 1.2114 1.0844 1.1089 1.2412 1.2743 1.2761 1.4805 1.6273 1.6033 1.4886 1.8652 4.2464 2.9014 1.3815 1.3817 1.6924 1.3913 1.3889 2.6357 1.4798 1.3848 1.3650 1.3524 1.3442 1.3483 1.3831 1.3992 1.4131 11.6510 10.0981 5.2531 5.3046 5.4087 5.4237 5.4915 5.4814 5.4164 5.4507 5.4864 5.5546 5.8308 5.8470 5.8759 5.9370 5.9843 5.9733 6.0396 6.1103 6.1112 6.1194 6.1268 6.2943 6.4793 6.5039 6.3635</array>
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               </property>
               <property>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.08329999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H25Cl2NO/c1-3-5-9-19(10-6-4-2)12-16(20)13-7-8-14(17)15(18)11-13/h7-8,11,16,20H,3-6,9-10,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,8,9,17,19,5,6,16,7,13,20,18,10,2,1,4,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.3,11.3,13.3,14.3,15.3/rA:45ClClONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s13;s1s16;s17;s2s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s3;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
