<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220957</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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="0.64893"
                        y3="-1.10963"
                        z3="2.30696"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.12889"
                        y3="-0.26408"
                        z3="0.7539"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.23511"
                        y3="0.75042"
                        z3="0.43131"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.19342"
                        y3="0.42855"
                        z3="1.11288"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00632"
                        y3="-1.35088"
                        z3="-0.31797"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.63596"
                        y3="0.13294"
                        z3="0.33089"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.82554"
                        y3="1.17353"
                        z3="-0.0699"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.02951"
                        y3="-2.43585"
                        z3="-0.00317"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.62625"
                        y3="1.09898"
                        z3="-0.33226"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.12877"
                        y3="1.86822"
                        z3="0.34789"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.15206"
                        y3="-3.43849"
                        z3="-1.15989"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.03705"
                        y3="0.49647"
                        z3="-0.39536"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.77131"
                        y3="2.61113"
                        z3="-0.83201"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.17934"
                        y3="-4.52572"
                        z3="-0.8527"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.0294"
                        y3="1.44968"
                        z3="-1.0574"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.06848"
                        y3="3.30452"
                        z3="-0.42206"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.24607"
                        y3="1.54532"
                        z3="1.20542"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9783"
                        y3="1.26415"
                        z3="-0.51795"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.91167"
                        y3="-0.32277"
                        z3="1.50494"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.02865"
                        y3="1.13095"
                        z3="1.95602"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0013"
                        y3="-1.82637"
                        z3="-0.46762"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.2383"
                        y3="-0.86799"
                        z3="-1.28653"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.99959"
                        y3="-0.14129"
                        z3="1.34234"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.59562"
                        y3="-0.81931"
                        z3="-0.23589"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.11605"
                        y3="1.92163"
                        z3="-0.47335"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0277"
                        y3="0.46524"
                        z3="-0.89759"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.01647"
                        y3="-1.97717"
                        z3="0.20145"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.74987"
                        y3="-2.97238"
                        z3="0.92614"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.65326"
                        y3="2.05474"
                        z3="0.22589"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.28361"
                        y3="1.35579"
                        z3="-1.35269"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.93254"
                        y3="2.57746"
                        z3="1.17509"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.84115"
                        y3="1.12472"
                        z3="0.75485"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.16679"
                        y3="-3.90336"
                        z3="-1.3610"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.43447"
                        y3="-2.91082"
                        z3="-2.09149"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.38462"
                        y3="0.24567"
                        z3="0.6264"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.01312"
                        y3="-0.46242"
                        z3="-0.94915"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.0617"
                        y3="3.35787"
                        z3="-1.23903"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.97249"
                        y3="1.90233"
                        z3="-1.65914"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.17717"
                        y3="-4.10441"
                        z3="-0.6861"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.90991"
                        y3="-5.09212"
                        z3="0.04662"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.25833"
                        y3="-5.24119"
                        z3="-1.67873"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.73618"
                        y3="1.68874"
                        z3="-2.08578"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.10657"
                        y3="2.39608"
                        z3="-0.51012"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.03302"
                        y3="1.01132"
                        z3="-1.09603"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.80949"
                        y3="2.58813"
                        z3="-0.04923"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.52058"
                        y3="3.83206"
                        z3="-1.26949"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.8996"
                        y3="4.04227"
                        z3="0.37071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" 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 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 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
               </bondArray>
               <formula concise="C15H31Cl"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.61349999999993</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/C15H31Cl/c1-4-7-10-13-15(16,12-9-6-3)14-11-8-5-2/h4-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:47ClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-9949.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=000220957.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">000220957</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 4 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.8432 1.5353 1.5353 1.5314 1.5342 1.1096 1.1095 1.5341 1.1109 1.1097 1.5327 1.1129 1.1096 1.5342 1.1093 1.1089 1.5348 1.1072 1.108 1.5357 1.1074 1.1089 1.5354 1.1071 1.1066 1.5352 1.1072 1.1072 1.527 1.1078 1.1073 1.527 1.108 1.1076 1.5269 1.1076 1.1077 1.0959 1.0964 1.0957 1.0958 1.096 1.0959 1.096 1.0958 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">1 1 1 3 3 4 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 8 8 21 3 3 3 9 9 23 4 4 4 10 10 25 5 5 5 11 11 27 6 6 6 12 12 29 7 7 7 13 13 31 8 8 8 14 14 33 9 9 9 15 15 35 10 10 10 16 16 37 11 11 11 39 39 40 12 12 12 42 42 43 13 13 13 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 4 5 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 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 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">106.0745 104.6519 106.6651 111.8149 112.3068 114.5131 113.9362 109.5064 108.6009 108.9634 109.9806 105.5141 113.1838 109.5281 109.5925 109.5191 109.8527 104.8294 114.3753 109.0142 108.6493 109.2316 109.7773 105.4069 111.3614 109.8245 110.2347 109.7676 110.077 105.407 111.0879 110.183 109.9194 109.7241 109.7414 106.0608 111.1864 110.3077 110.1326 109.7844 109.6008 105.6822 111.3326 109.9638 110.173 109.698 109.735 105.7888 111.4202 110.0502 110.0253 109.7799 109.7642 105.6401 111.5319 109.8608 110.056 109.6377 109.6923 105.9062 111.7159 109.8262 109.9034 109.7097 109.7363 105.777 111.6516 109.9093 109.8925 109.6795 109.6792 105.8642 111.6794 111.5609 111.209 107.3175 107.4588 107.3832 111.6653 111.6107 111.1468 107.4035 107.4142 107.3698 111.6452 111.1911 111.6511 107.3851 107.3428 107.3906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 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 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">3 3 3 3 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">55.3424 -66.9634 178.2888 168.8508 46.545 -68.2028 -60.8128 176.8813 62.1336 -178.5267 -56.0096 58.4776 67.0849 -170.3981 -55.9108 -62.1033 60.4137 174.901 60.8182 -61.7724 -176.1582 176.6174 54.0269 -60.359 -54.4399 -177.0305 68.5837 165.5407 -72.6542 43.0594 -71.8556 49.9495 165.6632 43.3504 165.1555 -79.1309 -178.9535 -57.1416 59.3918 58.5245 -179.6636 -63.1301 -56.1019 65.71 -177.7565 176.6122 54.572 -61.7002 -60.9154 177.0444 60.7723 54.2005 -67.8397 175.8882 178.3406 56.5474 -59.6755 56.5025 -65.2907 178.4864 -59.0875 179.1193 62.8964 -179.7443 58.2404 -57.7662 58.1766 -63.8387 -179.8453 -57.9857 179.999 63.9924 179.8288 58.0491 -58.1876 -57.8277 -179.6074 64.1559 57.8317 -63.948 179.8154 179.8508 -58.1787 57.7928 -58.2018 63.7687 179.7402 57.6136 179.5841 -64.4445 -179.9928 -58.0463 58.0726 -57.8214 64.1251 -179.7559 57.8781 179.8246 -64.0565 60.2879 -59.8117 -179.6738 -177.8034 62.0969 -57.7651 -61.9054 177.9949 58.1329 -60.1654 60.0687 179.9051 177.7971 -61.9688 57.8676 61.9887 -177.7772 -57.9409 -60.0838 -179.9931 60.0867 177.8373 57.9281 -61.9921 61.9735 -57.9357 -177.856</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">272</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 13203 NPrTT= 63263 LenC2= 11556 LenP2D= 35159.</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= 230 RedAO= T EigKep= 1.28D-03 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 272</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="135">0.00229 0.00285 0.00294 0.00300 0.00306 0.00309 0.00327 0.00351 0.00377 0.00408 0.00409 0.00410 0.00471 0.00666 0.03112 0.03298 0.03432 0.03454 0.03472 0.03485 0.03492 0.03500 0.03557 0.03591 0.03622 0.03759 0.04666 0.04767 0.04774 0.04776 0.04793 0.04812 0.04813 0.04814 0.04831 0.04844 0.04997 0.05485 0.05487 0.05489 0.05555 0.05561 0.05562 0.07422 0.07951 0.08201 0.08248 0.08340 0.08374 0.08380 0.08385 0.08393 0.08431 0.08585 0.09013 0.09344 0.11957 0.12109 0.12120 0.12220 0.12228 0.12244 0.12246 0.12290 0.12422 0.12612 0.12831 0.13529 0.15859 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16016 0.16067 0.19852 0.20250 0.21399 0.21884 0.21900 0.21901 0.21905 0.21910 0.21947 0.22162 0.23046 0.24588 0.24777 0.28800 0.28906 0.28926 0.28939 0.28959 0.29037 0.29147 0.29314 0.29463 0.29692 0.29706 0.30113 0.31315 0.31998 0.32479 0.32562 0.32628 0.32653 0.32708 0.32742 0.32766 0.32813 0.32821 0.32832 0.32848 0.32854 0.32863 0.32872 0.32890 0.32898 0.32901 0.32906 0.32952 0.32992 0.33348 0.33998 0.34088 0.34124 0.34127 0.34139 0.34146 0.34153 0.34160 0.34268 0.36524</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.79839740D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00176463 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000098 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="262">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</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">0.000063 0.000011 0.006808 0.001765</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">-1.969764e-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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 4 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.973 1.5448 1.5453 1.5423 1.5442 1.1076 1.1114 1.5516 1.1053 1.1072 1.5439 1.1055 1.1124 1.546 1.1074 1.1084 1.5461 1.1082 1.1087 1.5461 1.1088 1.1076 1.5458 1.1101 1.1109 1.546 1.1099 1.11 1.5438 1.109 1.1098 1.5441 1.109 1.1094 1.544 1.1093 1.1093 1.1066 1.1062 1.1055 1.1066 1.1064 1.1056 1.1064 1.1055 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">1 1 1 3 3 4 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 8 8 21 3 3 3 9 9 23 4 4 4 10 10 25 5 5 5 11 11 27 6 6 6 12 12 29 7 7 7 13 13 31 8 8 8 14 14 33 9 9 9 15 15 35 10 10 10 16 16 37 11 11 11 39 39 40 12 12 12 42 42 43 13 13 13 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 4 5 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 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 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">105.3411 103.882 105.987 112.18 113.4509 114.8231 117.1488 107.8578 107.034 109.1798 108.6261 106.4905 114.4446 108.984 108.3411 109.0222 109.2382 106.5152 116.6105 108.3881 106.9226 108.9148 109.3505 106.1565 111.9039 109.0475 110.3167 109.6185 108.8731 106.9551 111.8939 110.2949 109.9785 108.8626 109.0269 106.6313 112.0299 110.3651 109.0284 108.9713 109.4973 106.8084 113.1483 109.2566 109.6236 109.193 109.1185 106.2684 113.0408 109.3366 109.4469 109.2725 109.2753 106.2418 112.7575 109.0278 109.4602 109.5279 109.5623 106.2975 112.8999 109.106 109.1857 109.6078 109.5656 106.2567 112.9365 109.1688 109.1394 109.5413 109.5696 106.2648 111.0288 110.8983 111.539 107.5884 107.7934 107.8236 110.9842 110.9357 111.543 107.6185 107.7956 107.7949 111.0228 111.4979 110.9933 107.7789 107.5957 107.7806</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 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 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">3 3 3 3 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">65.0983 -58.4825 -172.726 177.4638 53.8829 -60.3606 -50.3892 -173.9701 71.7864 -176.4987 -54.1551 61.3604 70.2318 -167.4246 -51.9092 -61.2276 61.1161 176.6315 66.963 -56.3093 -170.3665 -177.9327 58.795 -55.2622 -47.0851 -170.3574 75.5854 -173.8744 -52.4307 64.7507 -50.9692 70.4746 -172.344 64.7771 -173.7791 -56.5977 -179.3545 -58.0149 59.3166 58.3227 179.6623 -63.0062 -57.7039 63.6356 -179.0328 -174.0645 64.3155 -52.7045 -51.0646 -172.6846 70.2954 64.5361 -57.0839 -174.104 -178.8322 59.2919 -56.7861 60.0539 -61.822 -177.9 -56.6281 -178.504 65.418 -179.4229 58.6147 -57.3772 58.4144 -63.5481 -179.54 -57.5462 -179.5087 64.4995 -179.2087 58.9138 -56.9788 -56.792 -178.6696 65.4379 59.7017 -62.1759 -178.0684 -179.8935 -57.7627 57.9727 -57.9819 64.1488 179.8842 57.7784 179.9091 -64.3555 -179.3724 -57.2571 58.4972 -57.374 64.7414 -179.5044 58.4857 -179.3989 -63.6447 60.1672 -59.3921 -179.5873 -178.2381 62.2025 -57.9926 -62.0053 178.4354 58.2403 -59.94 59.6526 179.8394 178.2115 -62.1959 57.9909 61.9803 -178.4271 -58.2403 -59.5823 -179.7776 60.045 178.5116 58.3164 -61.8611 62.3064 -57.8889</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.648934"
                                 y3="-1.109633"
                                 z3="2.306956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.128885"
                                 y3="-0.264077"
                                 z3="0.753897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.235106"
                                 y3="0.75042"
                                 z3="0.431305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.193423"
                                 y3="0.42855"
                                 z3="1.112879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.006322"
                                 y3="-1.350876"
                                 z3="-0.317965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.635956"
                                 y3="0.132944"
                                 z3="0.330886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.825541"
                                 y3="1.173526"
                                 z3="-0.069904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.02951"
                                 y3="-2.435851"
                                 z3="-0.003171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.626245"
                                 y3="1.098982"
                                 z3="-0.332259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.128771"
                                 y3="1.868224"
                                 z3="0.347891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.152057"
                                 y3="-3.438493"
                                 z3="-1.159887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.037048"
                                 y3="0.496469"
                                 z3="-0.395355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.771306"
                                 y3="2.611126"
                                 z3="-0.832006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.179344"
                                 y3="-4.525717"
                                 z3="-0.852696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.029405"
                                 y3="1.449676"
                                 z3="-1.057405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.068485"
                                 y3="3.304521"
                                 z3="-0.42206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.246072"
                                 y3="1.545324"
                                 z3="1.205424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.978304"
                                 y3="1.264148"
                                 z3="-0.517953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.911673"
                                 y3="-0.322771"
                                 z3="1.504944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.028649"
                                 y3="1.130951"
                                 z3="1.956023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.001303"
                                 y3="-1.826374"
                                 z3="-0.46762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.238295"
                                 y3="-0.867986"
                                 z3="-1.286526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.999589"
                                 y3="-0.141288"
                                 z3="1.342342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.595622"
                                 y3="-0.819306"
                                 z3="-0.235885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.116046"
                                 y3="1.921632"
                                 z3="-0.473351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.027701"
                                 y3="0.465243"
                                 z3="-0.897587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.016471"
                                 y3="-1.97717"
                                 z3="0.201446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.749874"
                                 y3="-2.972379"
                                 z3="0.926139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.653263"
                                 y3="2.054742"
                                 z3="0.225893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.283613"
                                 y3="1.355793"
                                 z3="-1.352692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.93254"
                                 y3="2.577464"
                                 z3="1.175093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.841153"
                                 y3="1.124717"
                                 z3="0.754847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.166787"
                                 y3="-3.903358"
                                 z3="-1.361004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.434472"
                                 y3="-2.910823"
                                 z3="-2.091488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.384617"
                                 y3="0.245667"
                                 z3="0.626396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.01312"
                                 y3="-0.462416"
                                 z3="-0.949151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.061704"
                                 y3="3.357872"
                                 z3="-1.239028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.97249"
                                 y3="1.90233"
                                 z3="-1.659138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.177167"
                                 y3="-4.104406"
                                 z3="-0.686101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.909907"
                                 y3="-5.092117"
                                 z3="0.046621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.258333"
                                 y3="-5.241186"
                                 z3="-1.67873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.736175"
                                 y3="1.688738"
                                 z3="-2.085778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.106569"
                                 y3="2.396082"
                                 z3="-0.510115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.033023"
                                 y3="1.011324"
                                 z3="-1.096025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.809494"
                                 y3="2.588125"
                                 z3="-0.049227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.52058"
                                 y3="3.832064"
                                 z3="-1.269487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.899598"
                                 y3="4.042269"
                                 z3="0.370714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" 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 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 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                        </bondArray>
                        <formula concise="C15H31Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.61349999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H31Cl/c1-4-7-10-13-15(16,12-9-6-3)14-11-8-5-2/h4-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:47ClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="230">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|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|46  H  1S|2S|47  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">0.74381 1.22406 0.97407 1.01120 1.07383 0.93976 1.80117 1.79861 1.78901 0.22770 0.22803 0.22893 0.90037 0.86669 0.74337 0.93850 0.88428 0.68034 1.17454 0.81371 0.71855 0.72699 0.89609 0.86222 0.74789 0.04125 0.03687 0.03413 1.17429 0.81410 0.72163 0.63430 0.86776 0.87667 0.92038 0.07037 0.13415 0.22717 1.17429 0.81409 0.72049 0.64117 0.87031 0.90446 0.88988 0.07443 0.16348 0.16687 1.17427 0.81412 0.72055 0.63911 0.91119 0.88076 0.87723 0.16428 0.12739 0.12311 1.17426 0.81417 0.72121 0.62537 0.86064 0.88719 0.91937 0.05322 0.14353 0.17322 1.17427 0.81419 0.72265 0.62135 0.88560 0.90127 0.88157 0.10630 0.16064 0.13489 1.17427 0.81421 0.72231 0.61661 0.89303 0.87906 0.89497 0.14012 0.08613 0.13790 1.17429 0.81422 0.72492 0.60866 0.87009 0.88554 0.90504 0.05398 0.14761 0.18056 1.17429 0.81421 0.72430 0.61478 0.87843 0.90037 0.88218 0.09460 0.14988 0.12484 1.17428 0.81426 0.72391 0.60534 0.89693 0.87922 0.88499 0.13895 0.09112 0.15043 1.17429 0.81427 0.72464 0.60055 0.86408 0.88746 0.90924 0.06899 0.14029 0.17667 1.17428 0.81427 0.72454 0.60108 0.87962 0.89923 0.88202 0.09071 0.15094 0.14682 1.17422 0.81433 0.72627 0.67437 0.89969 0.89927 0.92047 0.18903 0.18700 0.22767 1.17423 0.81433 0.72640 0.67313 0.90472 0.90188 0.91252 0.19536 0.19291 0.21565 1.17423 0.81434 0.72644 0.67351 0.88809 0.91328 0.91810 0.16391 0.21518 0.22244 0.51250 0.25789 0.51283 0.28020 0.51196 0.26031 0.51151 0.26270 0.51148 0.27066 0.51247 0.28222 0.51073 0.26863 0.51621 0.28584 0.51646 0.27168 0.51569 0.27593 0.51616 0.28553 0.51004 0.26794 0.51514 0.29136 0.51547 0.29507 0.51451 0.29073 0.51459 0.28998 0.51473 0.28695 0.51550 0.29144 0.51450 0.28518 0.51504 0.28858 0.51499 0.28719 0.51495 0.28735 0.51514 0.27233 0.51463 0.26771 0.51570 0.26581 0.51529 0.27229 0.51513 0.27134 0.51558 0.26547 0.51499 0.27066 0.51547 0.26524 0.51499 0.27047</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6742 0.9941 -1.8525</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2079</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.0382 -111.3513 -116.1577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1591 -0.8618 3.1922</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8108 1.4978 -3.3086 0.1591 -0.8618 3.1922</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.2540 15.8622 -40.3095 -0.2668 -0.6976 -5.2268 -5.6236 10.7583 -8.9767 3.9733</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6378.7650 -3142.3120 -919.8410 57.6351 22.9721 50.5175 24.8160 -5.7613 25.3376 -1612.7079 -1203.4020 -664.9716 16.0576 1.0074 20.6365</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="0.725724"
                                 y3="-1.105168"
                                 z3="2.399537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.157037"
                                 y3="-0.273303"
                                 z3="0.703266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.297245"
                                 y3="0.696468"
                                 z3="0.321203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.144064"
                                 y3="0.473342"
                                 z3="1.074381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.024558"
                                 y3="-1.432072"
                                 z3="-0.298196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.670138"
                                 y3="0.073268"
                                 z3="-0.012541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.855778"
                                 y3="1.157042"
                                 z3="-0.122834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.177534"
                                 y3="-2.418371"
                                 z3="-0.012893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.75614"
                                 y3="1.152183"
                                 z3="-0.228277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.139323"
                                 y3="1.898577"
                                 z3="0.316523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.173225"
                                 y3="-3.614552"
                                 z3="-0.99249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.136841"
                                 y3="0.560275"
                                 z3="-0.592582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.877955"
                                 y3="2.57827"
                                 z3="-0.85926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.331555"
                                 y3="-4.601926"
                                 z3="-0.734447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.217638"
                                 y3="1.642521"
                                 z3="-0.804169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.150985"
                                 y3="3.331009"
                                 z3="-0.415577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.41846"
                                 y3="1.421447"
                                 z3="1.149766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.948317"
                                 y3="1.278623"
                                 z3="-0.558838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.843312"
                                 y3="-0.237803"
                                 z3="1.550824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.901778"
                                 y3="1.236609"
                                 z3="1.839041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.92434"
                                 y3="-1.996559"
                                 z3="-0.354177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.171489"
                                 y3="-0.97341"
                                 z3="-1.300914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.972583"
                                 y3="-0.598623"
                                 z3="0.814099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.597863"
                                 y3="-0.55035"
                                 z3="-0.925958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.17415"
                                 y3="1.880358"
                                 z3="-0.613141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.119802"
                                 y3="0.400325"
                                 z3="-0.888951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.155035"
                                 y3="-1.899586"
                                 z3="-0.08176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.085205"
                                 y3="-2.79105"
                                 z3="1.02608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.852837"
                                 y3="1.763679"
                                 z3="0.693136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.435418"
                                 y3="1.84892"
                                 z3="-1.03195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.879504"
                                 y3="2.663772"
                                 z3="1.077307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.82598"
                                 y3="1.184177"
                                 z3="0.816671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.204949"
                                 y3="-4.148497"
                                 z3="-0.906917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.230573"
                                 y3="-3.238782"
                                 z3="-2.035135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.457533"
                                 y3="-0.133914"
                                 z3="0.210565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.039648"
                                 y3="-0.052509"
                                 z3="-1.512234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.186879"
                                 y3="3.283725"
                                 z3="-1.364506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.144466"
                                 y3="1.810268"
                                 z3="-1.614005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.312149"
                                 y3="-4.10121"
                                 z3="-0.844782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.279243"
                                 y3="-5.012116"
                                 z3="0.29159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.305033"
                                 y3="-5.452169"
                                 z3="-1.440546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.934937"
                                 y3="2.329949"
                                 z3="-1.623941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.353202"
                                 y3="2.250008"
                                 z3="0.110536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.19554"
                                 y3="1.195005"
                                 z3="-1.06057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.870108"
                                 y3="2.6436"
                                 z3="0.068569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.661936"
                                 y3="3.804063"
                                 z3="-1.274267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.907072"
                                 y3="4.127181"
                                 z3="0.312869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" 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 a27" order="S"/>
                           <bond atomRefs2="a8 a28" 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 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                        </bondArray>
                        <formula concise="C15H31Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.61349999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H31Cl/c1-4-7-10-13-15(16,12-9-6-3)14-11-8-5-2/h4-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:47ClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.973003 0.000000 2.809271 1.544832 0.000000 2.782775 1.545338 2.564578 0.000000 2.819140 1.542287 2.580989 2.601512 0.000000 3.314751 2.635938 1.544214 3.986176 3.099844 0.000000 4.259590 2.603796 3.217275 1.551550 3.176104 4.655174 0.000000 3.341662 2.625886 3.992290 3.089545 1.543871 4.583976 3.640835 0.000000 4.602658 3.981624 2.560423 5.115638 4.580059 1.545963 5.612911 6.093962 0.000000 5.319776 3.966437 4.596545 2.566457 4.601398 6.098350 1.546090 4.753228 6.957106 0.000000 4.626970 3.976069 5.139446 4.580795 2.562167 5.415879 4.897989 1.546117 6.899595 5.997804 0.000000 5.584303 5.212728 3.949183 6.498931 5.540411 2.580359 7.033742 7.005691 1.545771 8.432818 7.576677 0.000000 6.736567 5.182096 5.631817 3.955231 5.589840 7.061833 2.579033 5.742389 7.791743 1.545971 6.759021 9.241752 0.000000 5.603224 5.195871 6.508116 5.517276 3.944683 6.884440 5.810864 2.572998 8.392020 6.634272 1.543769 9.079944 7.345893 0.000000 6.926374 6.532506 5.135343 7.687041 6.976686 3.959039 8.116648 8.473814 2.575084 9.427314 9.071777 1.544069 10.139017 10.587100 0.000000 7.882908 6.512908 7.004522 5.142145 6.998641 8.482056 3.958563 7.000418 9.171655 2.575775 8.024726 10.655875 1.544046 8.425101 11.499896 0.000000 2.902688 2.159336 1.107612 2.733335 3.510195 2.176061 3.522791 4.778615 2.726949 4.657825 6.055360 4.195683 5.781560 7.341246 5.186410 7.018144 0.000000 3.805784 2.151164 1.111363 2.773796 2.891762 2.171633 2.840393 4.299426 2.830040 4.226039 5.350902 4.249812 5.007218 6.735670 5.287566 6.436948 1.777853 0.000000 2.841229 2.172788 3.499705 1.105292 2.855350 4.786659 2.178733 2.764661 6.037477 2.786981 4.280175 7.345315 4.228303 4.950395 8.605843 5.248224 3.681456 3.813583 0.000000 2.906345 2.165851 2.726039 1.107242 3.529754 4.188114 2.182980 4.106651 5.096776 2.786193 5.623613 6.544856 4.235388 6.538777 7.605091 5.246483 2.427503 3.028934 1.772977 0.000000 2.901200 2.162533 2.801355 3.524129 1.105525 2.729232 4.210437 2.170777 4.236687 5.668799 2.724908 4.933498 6.651782 4.187290 6.439286 8.080614 3.766797 3.281658 3.792380 4.312573 0.000000 3.809946 2.148213 2.752624 2.946358 1.112386 3.290939 2.960326 2.181521 4.592925 4.435364 2.841519 5.570664 5.152415 4.260622 6.921763 6.641327 3.777448 2.622269 3.386520 3.908558 1.773129 0.000000 2.796172 2.836445 2.174159 4.261882 3.303739 1.107359 5.222382 4.606394 2.183079 6.621102 5.435744 2.829454 7.734510 6.823365 4.262852 9.107496 2.570730 3.083288 4.885263 4.407863 2.741239 3.807747 0.000000 3.856377 2.947670 2.191249 4.364782 2.837007 1.108356 4.836850 4.310082 2.174162 6.360527 4.859513 2.791243 7.192283 6.383660 4.233945 8.681595 3.096385 2.490165 5.094720 4.804782 2.284543 2.826461 1.780602 0.000000 4.647485 2.853637 2.895236 2.197347 3.520362 4.290087 1.108244 4.340435 4.998612 2.174054 5.507989 6.447609 2.803251 6.585917 7.398081 4.237763 3.168607 2.206785 3.101149 2.549862 4.416017 3.101992 5.037634 4.498253 0.000000 4.601921 2.858832 3.637084 2.193643 2.845473 4.880428 1.108722 3.098450 5.960576 2.176545 4.126254 7.264454 2.799183 5.009114 8.429896 4.242766 4.209318 3.208385 2.536958 3.102401 3.911245 2.419253 5.461745 4.812641 1.777871 0.000000 3.884161 2.933724 4.338216 2.826572 2.191882 5.213371 3.071517 1.108778 6.654077 3.943792 2.175888 7.712543 4.860469 2.785642 9.119762 6.037075 5.031480 4.467596 2.350325 3.885338 3.092922 2.505712 5.365401 5.012300 3.941126 2.437702 0.000000 2.829849 2.826026 4.282022 3.265280 2.173822 4.835871 4.183446 1.107646 6.368761 5.168701 2.181863 7.250194 6.339050 2.816401 8.737156 7.489229 4.901915 4.817616 2.714618 4.112979 2.564098 3.090889 4.617068 4.732461 4.951465 3.862979 1.779481 0.000000 4.573940 4.219993 2.794338 5.174877 5.121500 2.180424 5.798458 6.579715 1.110081 7.003595 7.551689 2.179431 7.927083 8.989195 2.801586 9.206226 2.500365 3.199837 6.098170 4.919072 4.879790 5.259572 2.523877 3.090494 5.195246 6.327254 7.079160 6.726119 0.000000 5.276758 4.273475 2.780458 5.224988 4.824389 2.185815 5.413127 6.366126 1.110943 6.711785 7.147774 2.179104 7.351679 8.657938 2.799149 8.735149 3.001788 2.595138 6.236194 5.237249 4.642477 4.587773 3.100416 2.543467 4.628661 5.742764 6.797596 6.797120 1.776914 0.000000 5.380602 4.241097 4.678378 2.794593 5.178675 6.220692 2.181419 5.469317 6.929735 1.109875 6.827357 8.454291 2.180483 7.508200 9.345636 2.798845 4.474497 4.387235 3.117219 2.555081 6.183613 5.120389 6.705179 6.659220 2.525784 3.092978 4.763668 5.742580 6.803101 6.707547 0.000000 5.335220 4.242821 5.170183 2.786462 4.747473 6.642383 2.182911 4.547615 7.653854 1.109961 5.773905 9.094362 2.180583 6.173999 10.183883 2.807661 5.260362 4.969392 2.547936 3.098217 5.835538 4.742853 7.028431 6.878306 3.092124 2.536654 3.620612 4.833025 7.701644 7.522445 1.775655 0.000000 4.589187 4.211989 5.219057 5.115552 2.789632 5.185492 5.611486 2.176818 6.651916 6.831871 1.109044 7.127837 7.664375 2.181238 8.648473 8.980407 6.155460 5.559210 4.900842 6.084836 2.492319 3.199614 5.065591 4.561007 6.113325 4.935460 3.088903 2.520713 7.347083 7.016902 7.582705 6.672334 0.000000 5.295821 4.268298 5.237212 4.843185 2.781300 5.502373 4.834361 2.182968 6.885682 5.963730 1.109775 7.553659 6.498416 2.182227 8.989897 7.820151 6.235279 5.228189 4.715976 5.928446 3.002064 2.606271 5.723206 4.807792 5.313271 3.917597 2.542390 3.097198 7.636042 6.975856 6.873603 5.867837 1.775489 0.000000 5.303297 5.325171 4.243792 6.685509 5.656622 2.803975 7.433858 7.020883 2.177468 8.834488 7.584797 1.108957 9.780174 9.029179 2.182468 11.177585 4.428923 4.787512 7.423573 6.706050 4.933378 5.888566 2.599075 3.105288 6.979614 7.675308 7.820118 7.108647 2.531557 3.092640 8.836543 9.396188 7.030601 7.708057 0.000000 5.917769 5.366292 4.234151 6.723496 5.387324 2.807041 7.137251 6.818994 2.178812 8.605037 7.180395 1.109374 9.320462 8.696941 2.182234 10.793510 4.729883 4.406798 7.536033 6.942147 4.696402 5.296099 3.159561 2.560055 6.569295 7.200782 7.564484 7.173317 3.093657 2.533705 8.763383 9.249462 6.682015 7.052761 1.774624 0.000000 6.981322 5.301877 5.444528 4.244940 5.777199 6.814652 2.799349 6.195016 7.351190 2.178705 7.195792 8.791892 1.109291 7.956886 9.563078 2.181838 5.567656 4.665767 4.765027 4.435661 6.767886 5.217261 7.599863 6.953826 2.566138 3.111077 5.438460 6.858194 7.490129 6.784104 2.537966 3.094202 8.021173 6.842512 9.427988 8.878515 0.000000 6.951765 5.311680 5.881990 4.244668 5.405346 7.212536 2.808627 5.408108 8.048161 2.178313 6.216368 9.420640 1.109277 6.721347 10.395056 2.182193 6.223806 5.228046 4.416565 4.771545 6.463118 4.861218 7.896254 7.176693 3.135190 2.571558 4.479802 6.123827 8.323577 7.602297 3.093826 2.530141 7.178207 5.844744 9.965304 9.371673 1.774908 0.000000 5.983835 5.393011 6.754536 5.413899 4.269814 7.342114 5.503766 2.842634 8.828302 6.113586 2.198557 9.652901 6.703417 1.106551 11.126947 7.668338 7.540333 6.868474 4.777271 6.442446 4.755848 4.455888 7.383621 6.895176 6.356402 4.656980 2.601588 3.189972 9.386114 8.998263 7.046034 5.564150 3.108181 2.548271 9.683002 9.305374 7.404260 6.019138 0.000000 5.360737 5.344275 6.736474 5.656115 4.271787 7.102815 6.197546 2.834429 8.642608 6.964053 2.196661 9.318347 7.841830 1.106230 10.848127 8.851820 7.469954 7.121360 4.956790 6.583205 4.446745 4.825955 6.879942 6.721305 7.038889 5.541987 3.137301 2.626468 9.147406 9.026789 7.739310 6.407976 2.546557 3.107744 9.146646 9.023173 8.508080 7.324976 1.785493 0.000000 6.544321 6.121958 7.340702 6.540977 4.760957 7.571128 6.754248 3.537425 9.045710 7.603736 2.204219 9.604687 8.203653 1.105529 11.107454 9.289468 8.235334 7.527633 6.029187 7.580539 4.852864 4.962942 7.516220 6.952052 7.465216 5.881348 3.806526 3.828026 9.723190 9.296538 8.516931 7.172824 2.528769 2.531221 9.553400 9.116239 8.780619 7.493770 1.787263 1.787347 0.000000 7.424575 6.751070 5.287724 7.800013 7.171191 4.283473 8.020242 8.702256 2.842916 9.289439 9.287723 2.198273 9.845773 10.824832 1.106573 11.196425 5.377489 5.206353 8.784853 7.741337 6.740701 6.950177 4.826606 4.463111 7.194649 8.315195 9.258236 9.084583 3.166172 2.613320 9.225105 10.126445 8.954473 9.084293 3.108689 2.547573 9.175212 10.092796 11.290505 11.182483 11.335436 0.000000 6.940119 6.716465 5.293445 7.764956 7.375676 4.279989 8.284709 8.861206 2.839850 9.501261 9.605042 2.197523 10.282258 11.094503 1.106392 11.566836 5.110596 5.532127 8.685993 7.526582 6.908099 7.413111 4.476415 4.797801 7.571088 8.729954 9.468168 9.032186 2.612999 3.159052 9.292401 10.259160 9.218754 9.604393 2.548590 3.108117 9.708628 10.647462 11.604724 11.282301 11.691639 1.785987 0.000000 7.689062 7.403214 6.078464 8.638740 7.720917 4.778695 9.099844 9.179460 3.538929 10.449919 9.652601 2.204572 11.161373 11.156895 1.105579 12.546523 6.189630 6.267896 9.516994 8.600932 7.071989 7.683288 4.956295 4.919656 8.409615 9.350752 9.897869 9.424091 3.817399 3.816667 10.403573 11.180253 9.129286 9.571187 2.530312 2.531435 10.594799 11.370162 11.768942 11.407375 11.601302 1.787346 1.787192 0.000000 7.936729 6.725893 7.431427 5.296902 7.135550 8.919024 4.285013 6.902930 9.745619 2.841431 7.896267 11.221867 2.198593 8.103322 12.160487 1.106375 7.468994 6.981957 5.168622 5.458801 8.238587 6.887126 9.447805 9.104776 4.806172 4.473693 5.870682 7.303940 9.782639 9.404014 3.156211 2.620693 8.898212 7.781599 11.664056 11.348600 3.108567 2.550165 7.271164 8.458962 8.973776 11.929881 12.229717 13.194111 0.000000 8.854354 7.375364 7.786712 6.084490 7.755634 9.215978 4.776961 7.773006 9.840057 3.539077 8.675470 11.296037 2.203949 9.057786 12.083772 1.105531 7.853968 7.112323 6.236963 6.240482 8.824558 7.278047 9.914628 9.343796 4.927266 4.927537 6.800886 8.350664 9.927979 9.308230 3.817341 3.821853 9.651781 8.355691 11.889281 11.377772 2.530772 2.528509 8.258286 9.571809 9.847552 11.695416 12.194110 13.121264 1.786958 0.000000 7.966182 6.720258 7.089669 5.300063 7.424126 8.599663 4.280415 7.540546 9.175767 2.844578 8.693676 10.696862 2.198202 9.161193 11.453405 1.106353 6.930638 6.569607 5.474691 5.169815 8.482364 7.144653 9.201816 8.929616 4.454258 4.806527 6.637120 7.935821 9.081121 8.751922 2.614758 3.175508 9.596077 8.560793 11.206803 10.942488 2.546384 3.108456 8.461108 9.509610 10.080130 11.159320 11.417464 12.528257 1.785535 1.786959 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3655476 0.1980902 0.1509699</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= 218 219 219 220 220 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 13203 NPrTT= 63263 LenC2= 11449 LenP2D= 34745.</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= 230 RedAO= T EigKep= 1.39D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 221 221 221 221 221 MxSgAt= 47 MxSgA2= 47.</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">-1048.82293384068</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.97794659107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155012750381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.32899660378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.351050012711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.32840175432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000594849458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33161746941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003215715087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33174271767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125248263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33175209434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009376676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33206435998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312265634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33206496175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000601774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33206496664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33206501506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33206501608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33206501616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33206501618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33206501616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1049.33206502</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.045166073620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.010787053956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.640263733883e+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=359206079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180104 IEndB=      180104 NGot=   939524096 MDV=   586481098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481098 LenY=   586427757</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=  26565 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">-2.65249049e-01 3.91116616e-01 -7.28833945e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009892124 -0.016517292 0.032271171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004948305 0.014300719 -0.012494627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001402014 0.004006914 0.001256829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004873924 -0.001677656 0.002381547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002489625 -0.003211842 -0.003281827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002137759 0.001562720 -0.000096727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244350 -0.000410912 0.001268770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067164 -0.001746974 -0.001449935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001345007 -0.004535683 0.001585459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001622381 0.000211150 -0.004332055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238577 -0.000005200 -0.000432388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000800044 0.000384777 0.000332422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000718893 0.000382876 -0.000249175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001291710 -0.004727829 -0.002965280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006114023 -0.001102939 -0.000799939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003881760 0.003418846 -0.003423855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266552 -0.001401179 0.000422970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000580914 -0.002500485 -0.001535375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001707212 0.001588774 -0.001863490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002636497 -0.000089220 -0.002235009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005333194 0.000564185 0.001306217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001187986 0.001107459 0.000381718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001030452 0.001617316 -0.001663638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002476860 0.002889331 -0.001315742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000761779 0.001571135 0.000344603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001607248 -0.000115560 -0.000112839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001197627 -0.000791138 -0.002322687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000957525 0.000928780 -0.001621524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483323 0.001196391 0.001808780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000455102 -0.000529533 -0.002391795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001192742 0.001614686 0.000452698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000983561 -0.001768001 -0.000488961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001187700 0.000106624 0.000699356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000547720 0.001368561 -0.000834016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000746284 0.000458351 0.000977688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001176193 -0.000612598 -0.000865078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001299428 0.000469227 0.000553081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000135482 -0.001467853 0.000041086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005810388 0.003569817 0.000989700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002253857 -0.002648375 0.005403476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116569 -0.004894607 -0.004871405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689421 0.001112141 -0.006366712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245654 0.005606711 0.003899566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006650685 -0.001985180 -0.000709254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003862046 -0.005063195 0.002210140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003490498 0.003574557 -0.004790293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001930602 0.004191203 0.004926349</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032271171</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004302661</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">-1049.34215850517</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34226415569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105650527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34269080253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000426646835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34269130300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000500476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34269142311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34269155805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34269157069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34269157086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34269157086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1049.34269157</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.044562050241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.965657476338e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.618068583433e+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=359206079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180104 IEndB=      180104 NGot=   939524096 MDV=   586481098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481098 LenY=   586427757</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=  26565 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="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-100.658912 -9.963956 -9.897645 -9.897158 -9.896132 -9.895841 -9.891730 -9.891213 -9.889182 -9.886459 -9.886451 -9.885853 -9.885701 -9.881645 -9.878995 -9.877886 -9.137826 -6.962417 -6.950590 -6.950537 -0.775693 -0.724035 -0.718029 -0.709547 -0.684533 -0.674744 -0.656757 -0.628445 -0.604890 -0.575711 -0.552453 -0.536187 -0.517085 -0.516121 -0.510555 -0.471260 -0.431106 -0.424231 -0.418576 -0.402291 -0.396498 -0.395447 -0.377280 -0.370529 -0.368965 -0.367439 -0.357178 -0.350087 -0.345189 -0.336070 -0.328280 -0.322527 -0.320130 -0.308194 -0.302093 -0.299029 -0.292539 -0.289307 -0.287297 -0.285972 -0.281478 -0.278213 -0.277459 -0.273501 -0.270903 -0.270089 -0.263860 -0.233440 -0.230655 -0.027684 0.071137 0.078854 0.087745 0.090776 0.093787 0.099768 0.103634 0.104259 0.114558 0.121902 0.127613 0.130821 0.140688 0.141794 0.147264 0.149163 0.155452 0.157970 0.158883 0.160761 0.167024 0.168421 0.171512 0.176119 0.179283 0.180450 0.181400 0.182415 0.184815 0.195820 0.201465 0.203435 0.208999 0.210812 0.213412 0.220708 0.224402 0.230385 0.234044 0.237121 0.244334 0.249226 0.252390 0.252628 0.262615 0.273637 0.275043 0.278627 0.282858 0.292255 0.294178 0.309336 0.312991 0.313354 0.316811 0.318800 0.328330 0.332807 0.336692 0.349621 0.352353 0.356982 0.378421 0.383067 0.388544 0.402753 0.405106 0.413827 0.421496 0.424786 0.437030 0.444797 0.463522 0.470131 0.487099 0.491096 0.500949 0.504840 0.508461 0.509553 0.532261 0.537805 0.542707 0.556351 0.593056 0.617628 0.635658 0.669907 0.708510 0.729866 0.752743 0.786027 0.814395 0.830439 0.859225 0.862021 0.870676 0.911072 0.917621 0.935468 0.950853 0.960543 0.968197 0.983461 0.988402 0.995464 1.010860 1.019953 1.026736 1.035964 1.036471 1.077154 1.079765 1.082088 1.085581 1.086666 1.089848 1.101968 1.112221 1.123849 1.138928 1.147426 1.155295 1.163964 1.170109 1.179823 1.182440 1.197697 1.202600 1.211273 1.244343 1.253221 1.278296 1.310761 1.336456 1.363443 1.377748 1.473970 1.504533 1.519825 5.955152 5.971800 5.982606 8.779331 22.460423 22.521371 22.538468 22.566434 22.599252 22.608639 22.628502 22.648531 22.655944 22.670803 22.676121 22.682843 22.686878 22.692688 22.707282 217.661168</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">137.017026 15.960803 15.956670 15.956658 15.956781 15.957604 15.958951 15.958066 15.958783 15.958804 15.957740 15.958467 15.957189 15.957703 15.957664 15.957706 21.398119 20.480984 20.496230 20.496280 1.599540 1.364797 1.363709 1.635196 2.136645 1.423322 1.506431 1.503410 1.411150 1.448361 1.432620 1.384836 1.207579 1.253283 1.218947 1.433069 0.891612 0.903181 0.876020 0.981389 1.015846 1.057424 0.981235 1.034281 1.038093 1.092235 1.084211 1.084470 1.171140 1.183827 1.164835 1.163154 1.148445 1.134378 1.177977 1.249650 1.183002 1.176855 1.176046 1.292620 1.202332 1.109678 1.074531 1.163449 1.564435 1.288115 1.440977 2.301478 2.292980 2.303699 1.052761 1.026420 0.977695 0.986721 1.059723 1.082084 1.002820 1.041160 1.169844 1.137828 1.153638 1.071304 1.019702 1.056837 0.981659 0.970659 1.070820 1.214122 1.182332 1.122744 1.259571 1.278492 1.054174 1.116998 0.956876 0.938903 0.946556 1.025066 1.243422 1.085358 1.088546 1.185214 1.269423 1.270967 1.267156 1.397986 1.313349 1.506393 1.535114 1.444610 1.642995 1.383777 1.443715 1.561716 1.430147 1.346586 1.272840 1.212542 1.535987 1.442490 1.483772 1.221600 1.288775 1.196370 1.397473 1.330388 1.654081 1.637584 1.462122 1.533233 1.633314 1.448767 1.692261 1.657287 1.912111 1.914101 2.208937 1.722572 1.917627 2.238829 2.086707 2.101070 2.268578 2.404893 2.347303 2.499910 2.254144 2.179349 1.892880 2.045455 2.218377 2.138500 1.821641 2.026256 2.192492 2.259976 2.162997 1.865804 2.221360 2.329257 2.394260 2.870386 2.691001 2.388378 3.078852 3.077051 3.112328 3.015028 2.983633 3.061315 3.109905 3.067287 3.172771 3.096222 3.013772 2.788290 2.645162 2.992668 2.652989 2.590098 2.909451 2.821047 2.627550 2.576442 2.710724 2.640099 2.605351 2.665846 2.747671 2.802760 2.709751 2.656735 2.944984 2.630174 2.797982 2.602274 2.642141 2.640840 2.658493 2.732665 2.640530 2.730548 2.704971 2.818061 2.771688 2.802971 2.767983 2.869825 2.884002 2.917165 16.521703 16.517538 16.582911 34.793104 57.419053 57.416482 57.416775 57.415992 57.410427 57.408307 57.401413 57.391936 57.387197 57.383483 57.378854 57.381034 57.386174 57.376591 57.371346 561.818770</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.044562050241D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3052.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 06:20:32 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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.053705 -0.052241 -0.440823 -0.419460 -0.432018 -0.372183 -0.402743 -0.358598 -0.364927 -0.357868 -0.359436 -0.360466 -0.363520 -0.712326 -0.711111 -0.709511 0.229611 0.206973 0.227734 0.225796 0.217858 0.205305 0.220636 0.197944 0.211858 0.208382 0.198312 0.222018 0.193503 0.189459 0.194754 0.195432 0.198322 0.193055 0.200321 0.196376 0.197823 0.197700 0.212530 0.217665 0.218488 0.212419 0.213536 0.218947 0.214351 0.219289 0.214539</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="64">-9.89584 -9.89173 -9.89121 -9.88918 -9.88646 -9.88645 -9.88585 -9.88570 -9.88165 -9.87900 -9.87789 -9.13783 -6.96242 -6.95059 -6.95054 -0.77569 -0.72403 -0.71803 -0.70955 -0.68453 -0.67474 -0.65676 -0.62844 -0.60489 -0.57571 -0.55245 -0.53619 -0.51708 -0.51612 -0.51055 -0.47126 -0.43111 -0.42423 -0.41858 -0.40229 -0.39650 -0.39545 -0.37728 -0.37053 -0.36897 -0.36744 -0.35718 -0.35009 -0.34519 -0.33607 -0.32828 -0.32253 -0.32013 -0.30819 -0.30209 -0.29903 -0.29254 -0.28931 -0.28730 -0.28597 -0.28148 -0.27821 -0.27746 -0.27350 -0.27090 -0.27009 -0.26386 -0.23344 -0.23066</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.124823 -0.010428 -0.414301 -0.394886 -0.439687 -0.375659 -0.405154 -0.360437 -0.355265 -0.349034 -0.358100 -0.361157 -0.359911 -0.699085 -0.696941 -0.695508 0.225006 0.204711 0.234058 0.217342 0.237586 0.201086 0.216357 0.197850 0.203690 0.205364 0.192219 0.218632 0.192691 0.181852 0.191426 0.193018 0.198929 0.190064 0.200074 0.193825 0.195401 0.195639 0.208041 0.214814 0.215953 0.208497 0.211037 0.216215 0.211243 0.216542 0.211215</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.29251351e-01 4.37383212e-01 -9.21549644e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8369 1.1117 -2.3423</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7245</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.3565 -111.1379 -117.2773</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2987 -1.4557 3.2673</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5674 1.7860 -4.3534 0.2987 -1.4557 3.2673</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.2693 14.6957 -44.6425 -4.1195 0.8995 -8.7456 -6.7270 12.1625 -10.9747 3.7086</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6676.4385 -3256.9004 -912.7350 -14.5204 3.9260 -11.2202 45.0077 -21.6094 47.5025 -1692.1439 -1248.0957 -681.1365 15.1124 -1.8901 8.3388</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">-1049.3426916</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.382E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.747E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.908824,1.3278375,-3.2366615,0.2220572,-1.0823101,2.4291847</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H31Cl1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3292514 0.4373832 -0.9215496</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="0.72572358"
                        y3="-1.10516843"
                        z3="2.39953679">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013427 0.000001726 -0.000006057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000031951 -0.000045021 0.000105714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000054614 0.000044431 -0.000018809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000026192 0.000057775 -0.000024996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009010 0.000029045 -0.000064393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004759 -0.000029953 -0.000006063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013798 -0.000021759 -0.000002121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000035484 0.000011393 0.000005629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022599 -0.000000494 0.000010459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000022345 0.000005323 0.000017241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011851 0.000001076 -0.000007378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007788 -0.000011245 0.000003572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007723 -0.000010809 -0.000010935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017084 -0.000011690 -0.000006922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017491 0.000019204 0.000003298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017133 0.000012756 0.000011089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013856 0.000002847 -0.000001999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003374 -0.000000789 0.000018678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000101 -0.000010433 -0.000016900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000139 -0.000007728 0.000001798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000034100 0.000007418 -0.000015484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002779 -0.000009928 0.000028624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018897 -0.000001530 -0.000000973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007677 -0.000005632 0.000001136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003675 -0.000005461 0.000006887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003491 -0.000013455 -0.000009027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000011315 -0.000000459 -0.000004947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001890 -0.000002607 -0.000014245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002335 -0.000003090 -0.000002554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005417 -0.000007092 0.000005600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000067 -0.000006425 -0.000003874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000417 0.000001072 -0.000001311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000642 -0.000001056 -0.000004608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000099 -0.000000502 -0.000001208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001477 0.000009435 -0.000002485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002861 0.000002464 0.000007672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002694 0.000000021 0.000004173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002361 0.000003973 0.000004308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000012532 -0.000006470 -0.000006450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003525 0.000004382 -0.000017475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002134 0.000012845 -0.000002613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000552 -0.000001972 0.000012848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002165 -0.000004325 -0.000004772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000010981 0.000007220 0.000007566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000007343 0.000003038 -0.000003813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000006392 -0.000005794 0.000009421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000002106 -0.000011724 -0.000003300</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.15703658"
                        y3="-0.27330333"
                        z3="0.70326602"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.29724542"
                        y3="0.69646841"
                        z3="0.32120266"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.14406449"
                        y3="0.4733416"
                        z3="1.0743814"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.02455784"
                        y3="-1.43207218"
                        z3="-0.29819643"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.67013757"
                        y3="0.07326784"
                        z3="-0.01254092"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.85577849"
                        y3="1.15704215"
                        z3="-0.12283383"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.17753356"
                        y3="-2.41837096"
                        z3="-0.01289339"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.75613992"
                        y3="1.15218262"
                        z3="-0.22827746"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.13932325"
                        y3="1.89857686"
                        z3="0.31652261"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.17322479"
                        y3="-3.61455219"
                        z3="-0.99248963"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.13684137"
                        y3="0.56027483"
                        z3="-0.59258198"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.87795475"
                        y3="2.57827025"
                        z3="-0.8592602"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.33155523"
                        y3="-4.6019258"
                        z3="-0.73444674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.21763841"
                        y3="1.64252121"
                        z3="-0.80416917"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.15098544"
                        y3="3.33100912"
                        z3="-0.41557704"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.41846028"
                        y3="1.42144726"
                        z3="1.14976591"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.94831706"
                        y3="1.27862306"
                        z3="-0.55883847"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.84331212"
                        y3="-0.237803"
                        z3="1.5508239"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.90177756"
                        y3="1.23660948"
                        z3="1.83904114"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.92433998"
                        y3="-1.99655872"
                        z3="-0.35417657"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.171489"
                        y3="-0.97341001"
                        z3="-1.30091426"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.97258279"
                        y3="-0.59862342"
                        z3="0.81409929"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.59786318"
                        y3="-0.55034955"
                        z3="-0.92595767"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.17415019"
                        y3="1.88035794"
                        z3="-0.61314098"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.11980168"
                        y3="0.4003253"
                        z3="-0.88895087"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.15503485"
                        y3="-1.89958607"
                        z3="-0.0817604"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.08520528"
                        y3="-2.79105004"
                        z3="1.02608017"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.85283738"
                        y3="1.76367897"
                        z3="0.69313576"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.43541767"
                        y3="1.84891994"
                        z3="-1.03194965"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.87950447"
                        y3="2.66377239"
                        z3="1.07730707"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.82598002"
                        y3="1.18417719"
                        z3="0.81667109"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2049491"
                        y3="-4.14849705"
                        z3="-0.90691734"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.23057295"
                        y3="-3.23878218"
                        z3="-2.03513503"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.4575333"
                        y3="-0.13391351"
                        z3="0.21056467"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.03964811"
                        y3="-0.05250896"
                        z3="-1.51223418"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.18687876"
                        y3="3.28372469"
                        z3="-1.36450649"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.14446606"
                        y3="1.81026805"
                        z3="-1.61400541"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.31214948"
                        y3="-4.10120968"
                        z3="-0.84478151"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.27924266"
                        y3="-5.01211578"
                        z3="0.29159017"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.30503323"
                        y3="-5.45216884"
                        z3="-1.44054637"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.93493699"
                        y3="2.32994918"
                        z3="-1.62394141"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.35320193"
                        y3="2.2500083"
                        z3="0.11053603"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.19554041"
                        y3="1.19500481"
                        z3="-1.06057025"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.87010833"
                        y3="2.64359993"
                        z3="0.06856899"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.66193646"
                        y3="3.80406316"
                        z3="-1.27426658"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.90707185"
                        y3="4.12718116"
                        z3="0.31286859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" 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 a27" order="S"/>
                  <bond atomRefs2="a8 a28" 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 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.61349999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H31Cl/c1-4-7-10-13-15(16,12-9-6-3)14-11-8-5-2/h4-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:47ClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220957</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H31Cl)]</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="0.72572"
                        y3="-1.10517"
                        z3="2.39954"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.15704"
                        y3="-0.2733"
                        z3="0.70327"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.29725"
                        y3="0.69647"
                        z3="0.3212"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.14406"
                        y3="0.47334"
                        z3="1.07438"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.02456"
                        y3="-1.43207"
                        z3="-0.2982"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.67014"
                        y3="0.07327"
                        z3="-0.01254"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.85578"
                        y3="1.15704"
                        z3="-0.12283"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.17753"
                        y3="-2.41837"
                        z3="-0.01289"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.75614"
                        y3="1.15218"
                        z3="-0.22828"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.13932"
                        y3="1.89858"
                        z3="0.31652"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.17322"
                        y3="-3.61455"
                        z3="-0.99249"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.13684"
                        y3="0.56028"
                        z3="-0.59258"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.87796"
                        y3="2.57827"
                        z3="-0.85926"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.33156"
                        y3="-4.60193"
                        z3="-0.73445"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.21764"
                        y3="1.64252"
                        z3="-0.80417"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.15099"
                        y3="3.33101"
                        z3="-0.41558"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.41846"
                        y3="1.42145"
                        z3="1.14977"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.94832"
                        y3="1.27862"
                        z3="-0.55884"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.84331"
                        y3="-0.2378"
                        z3="1.55082"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.90178"
                        y3="1.23661"
                        z3="1.83904"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.92434"
                        y3="-1.99656"
                        z3="-0.35418"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.17149"
                        y3="-0.97341"
                        z3="-1.30091"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.97258"
                        y3="-0.59862"
                        z3="0.8141"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.59786"
                        y3="-0.55035"
                        z3="-0.92596"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.17415"
                        y3="1.88036"
                        z3="-0.61314"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.1198"
                        y3="0.40033"
                        z3="-0.88895"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.15504"
                        y3="-1.89959"
                        z3="-0.08176"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.0852"
                        y3="-2.79105"
                        z3="1.02608"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.85284"
                        y3="1.76368"
                        z3="0.69314"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.43542"
                        y3="1.84892"
                        z3="-1.03195"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.8795"
                        y3="2.66377"
                        z3="1.07731"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.82598"
                        y3="1.18418"
                        z3="0.81667"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.20495"
                        y3="-4.1485"
                        z3="-0.90692"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.23057"
                        y3="-3.23878"
                        z3="-2.03513"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.45753"
                        y3="-0.13391"
                        z3="0.21057"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.03965"
                        y3="-0.05251"
                        z3="-1.51223"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.18688"
                        y3="3.28373"
                        z3="-1.36451"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.14447"
                        y3="1.81027"
                        z3="-1.61401"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.31215"
                        y3="-4.10121"
                        z3="-0.84478"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.27924"
                        y3="-5.01212"
                        z3="0.29159"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.30503"
                        y3="-5.45217"
                        z3="-1.44055"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.93494"
                        y3="2.32995"
                        z3="-1.62394"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.3532"
                        y3="2.25001"
                        z3="0.11054"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.19554"
                        y3="1.19501"
                        z3="-1.06057"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.87011"
                        y3="2.6436"
                        z3="0.06857"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.66194"
                        y3="3.80406"
                        z3="-1.27427"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.90707"
                        y3="4.12718"
                        z3="0.31287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" 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 a27" order="S"/>
                  <bond atomRefs2="a8 a28" 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 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
               </bondArray>
               <formula concise="C15H31Cl"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.61349999999993</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/C15H31Cl/c1-4-7-10-13-15(16,12-9-6-3)14-11-8-5-2/h4-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:47ClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-30043.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=000220957-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">000220957</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000268 0.000056 0.089060 0.025274</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">-6.911408e-06</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">1253.6841841868</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="0.725724"
                                 y3="-1.105168"
                                 z3="2.399537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.157037"
                                 y3="-0.273303"
                                 z3="0.703266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.297245"
                                 y3="0.696468"
                                 z3="0.321203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.144064"
                                 y3="0.473342"
                                 z3="1.074381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.024558"
                                 y3="-1.432072"
                                 z3="-0.298196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.670138"
                                 y3="0.073268"
                                 z3="-0.012541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.855778"
                                 y3="1.157042"
                                 z3="-0.122834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.177534"
                                 y3="-2.418371"
                                 z3="-0.012893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.75614"
                                 y3="1.152183"
                                 z3="-0.228277">
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                                 id="a43"
                                 x3="6.353202"
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                           </atom>
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                                 id="a44"
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                                 y3="1.195005"
                                 z3="-1.06057">
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                           </atom>
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                                 id="a45"
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                                 y3="2.6436"
                                 z3="0.068569">
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                           </atom>
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                                 id="a46"
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                                 z3="-1.274267">
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                           </atom>
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                                 id="a47"
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                                 y3="4.127181"
                                 z3="0.312869">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" 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 a27" order="S"/>
                           <bond atomRefs2="a8 a28" 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 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                        </bondArray>
                        <formula concise="C15H31Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.61349999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H31Cl/c1-4-7-10-13-15(16,12-9-6-3)14-11-8-5-2/h4-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:47ClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.037634 4.498253 0.000000 4.601921 2.858833 3.637084 2.193643 2.845473 4.880429 1.108722 3.098450 5.960577 2.176545 4.126253 7.264454 2.799183 5.009114 8.429896 4.242766 4.209318 3.208385 2.536958 3.102401 3.911245 2.419253 5.461745 4.812641 1.777871 0.000000 3.884161 2.933724 4.338215 2.826572 2.191882 5.213371 3.071517 1.108778 6.654078 3.943792 2.175888 7.712542 4.860468 2.785642 9.119762 6.037075 5.031479 4.467595 2.350324 3.885338 3.092922 2.505712 5.365402 5.012300 3.941126 2.437702 0.000000 2.829849 2.826026 4.282021 3.265280 2.173822 4.835871 4.183446 1.107646 6.368761 5.168701 2.181863 7.250193 6.339050 2.816401 8.737155 7.489229 4.901915 4.817615 2.714618 4.112978 2.564098 3.090889 4.617068 4.732460 4.951465 3.862979 1.779481 0.000000 4.573940 4.219992 2.794338 5.174876 5.121499 2.180423 5.798457 6.579715 1.110081 7.003595 7.551689 2.179431 7.927082 8.989195 2.801586 9.206225 2.500365 3.199837 6.098170 4.919072 4.879790 5.259571 2.523876 3.090494 5.195245 6.327255 7.079160 6.726118 0.000000 5.276759 4.273475 2.780459 5.224988 4.824390 2.185815 5.413127 6.366127 1.110943 6.711785 7.147774 2.179103 7.351680 8.657939 2.799149 8.735149 3.001789 2.595139 6.236195 5.237250 4.642478 4.587774 3.100416 2.543468 4.628661 5.742765 6.797597 6.797120 1.776915 0.000000 5.380601 4.241096 4.678377 2.794592 5.178674 6.220692 2.181419 5.469316 6.929735 1.109875 6.827357 8.454290 2.180483 7.508200 9.345635 2.798845 4.474496 4.387234 3.117218 2.555080 6.183612 5.120388 6.705179 6.659219 2.525784 3.092978 4.763667 5.742579 6.803100 6.707547 0.000000 5.335220 4.242821 5.170182 2.786463 4.747473 6.642384 2.182911 4.547614 7.653854 1.109961 5.773904 9.094361 2.180583 6.173999 10.183883 2.807661 5.260361 4.969392 2.547936 3.098217 5.835538 4.742853 7.028431 6.878306 3.092124 2.536654 3.620612 4.833025 7.701644 7.522445 1.775655 0.000000 4.589187 4.211989 5.219057 5.115552 2.789632 5.185493 5.611485 2.176818 6.651916 6.831871 1.109044 7.127837 7.664375 2.181237 8.648472 8.980406 6.155459 5.559210 4.900842 6.084835 2.492319 3.199614 5.065591 4.561006 6.113325 4.935460 3.088903 2.520712 7.347083 7.016902 7.582704 6.672333 0.000000 5.295821 4.268298 5.237212 4.843185 2.781300 5.502373 4.834361 2.182968 6.885682 5.963730 1.109775 7.553658 6.498416 2.182226 8.989897 7.820150 6.235279 5.228189 4.715976 5.928446 3.002064 2.606271 5.723207 4.807792 5.313271 3.917597 2.542391 3.097198 7.636042 6.975856 6.873603 5.867836 1.775489 0.000000 5.303296 5.325171 4.243792 6.685508 5.656622 2.803974 7.433858 7.020883 2.177468 8.834488 7.584796 1.108958 9.780174 9.029179 2.182468 11.177585 4.428923 4.787512 7.423572 6.706050 4.933378 5.888566 2.599074 3.105288 6.979613 7.675308 7.820118 7.108647 2.531557 3.092640 8.836542 9.396188 7.030601 7.708057 0.000000 5.917768 5.366291 4.234151 6.723495 5.387324 2.807041 7.137251 6.818994 2.178812 8.605037 7.180395 1.109374 9.320462 8.696941 2.182234 10.793510 4.729883 4.406798 7.536033 6.942148 4.696401 5.296099 3.159561 2.560055 6.569294 7.200782 7.564484 7.173316 3.093657 2.533705 8.763383 9.249462 6.682015 7.052761 1.774624 0.000000 6.981322 5.301877 5.444528 4.244940 5.777199 6.814653 2.799350 6.195016 7.351190 2.178705 7.195792 8.791892 1.109291 7.956887 9.563078 2.181837 5.567656 4.665767 4.765027 4.435660 6.767886 5.217262 7.599863 6.953826 2.566138 3.111077 5.438460 6.858194 7.490129 6.784105 2.537966 3.094202 8.021173 6.842512 9.427988 8.878515 0.000000 6.951765 5.311680 5.881989 4.244668 5.405346 7.212537 2.808627 5.408108 8.048161 2.178313 6.216368 9.420639 1.109277 6.721347 10.395055 2.182192 6.223806 5.228046 4.416565 4.771544 6.463118 4.861217 7.896254 7.176693 3.135190 2.571557 4.479802 6.123827 8.323576 7.602297 3.093826 2.530140 7.178206 5.844744 9.965304 9.371673 1.774908 0.000000 5.983836 5.393012 6.754535 5.413899 4.269814 7.342115 5.503766 2.842634 8.828303 6.113587 2.198556 9.652900 6.703417 1.106551 11.126946 7.668338 7.540333 6.868474 4.777272 6.442446 4.755848 4.455888 7.383621 6.895175 6.356403 4.656980 2.601589 3.189972 9.386114 8.998263 7.046034 5.564150 3.108181 2.548270 9.683001 9.305374 7.404260 6.019138 0.000000 5.360738 5.344276 6.736473 5.656116 4.271787 7.102816 6.197546 2.834429 8.642609 6.964053 2.196662 9.318348 7.841830 1.106230 10.848127 8.851820 7.469954 7.121360 4.956790 6.583204 4.446745 4.825955 6.879943 6.721305 7.038890 5.541987 3.137302 2.626468 9.147406 9.026789 7.739310 6.407976 2.546557 3.107744 9.146645 9.023173 8.508081 7.324976 1.785493 0.000000 6.544321 6.121958 7.340702 6.540978 4.760957 7.571128 6.754248 3.537425 9.045711 7.603736 2.204219 9.604687 8.203653 1.105528 11.107453 9.289468 8.235333 7.527633 6.029187 7.580539 4.852864 4.962942 7.516220 6.952051 7.465216 5.881348 3.806527 3.828025 9.723190 9.296539 8.516930 7.172823 2.528769 2.531222 9.553399 9.116239 8.780619 7.493770 1.787263 1.787346 0.000000 7.424574 6.751070 5.287725 7.800012 7.171191 4.283472 8.020241 8.702256 2.842915 9.289439 9.287723 2.198273 9.845773 10.824832 1.106573 11.196425 5.377489 5.206353 8.784853 7.741338 6.740701 6.950177 4.826605 4.463112 7.194648 8.315196 9.258236 9.084582 3.166172 2.613319 9.225104 10.126445 8.954473 9.084293 3.108689 2.547573 9.175212 10.092796 11.290505 11.182483 11.335436 0.000000 6.940118 6.716464 5.293446 7.764956 7.375676 4.279989 8.284708 8.861207 2.839849 9.501261 9.605042 2.197523 10.282258 11.094503 1.106392 11.566835 5.110596 5.532127 8.685993 7.526582 6.908099 7.413111 4.476414 4.797801 7.571088 8.729954 9.468168 9.032186 2.612999 3.159052 9.292400 10.259160 9.218754 9.604393 2.548590 3.108117 9.708628 10.647462 11.604724 11.282302 11.691639 1.785986 0.000000 7.689061 7.403214 6.078464 8.638739 7.720917 4.778695 9.099843 9.179460 3.538929 10.449918 9.652601 2.204572 11.161373 11.156895 1.105579 12.546522 6.189630 6.267896 9.516993 8.600932 7.071988 7.683287 4.956294 4.919656 8.409614 9.350752 9.897869 9.424090 3.817399 3.816666 10.403572 11.180253 9.129286 9.571187 2.530312 2.531435 10.594798 11.370162 11.768942 11.407375 11.601301 1.787346 1.787192 0.000000 7.936729 6.725893 7.431426 5.296902 7.135550 8.919024 4.285013 6.902930 9.745619 2.841430 7.896266 11.221867 2.198592 8.103323 12.160487 1.106375 7.468994 6.981957 5.168622 5.458800 8.238587 6.887126 9.447804 9.104775 4.806172 4.473692 5.870682 7.303940 9.782638 9.404014 3.156212 2.620693 8.898212 7.781598 11.664056 11.348600 3.108566 2.550164 7.271164 8.458962 8.973776 11.929881 12.229717 13.194110 0.000000 8.854354 7.375364 7.786711 6.084490 7.755634 9.215977 4.776961 7.773005 9.840057 3.539077 8.675470 11.296036 2.203948 9.057786 12.083772 1.105531 7.853967 7.112322 6.236963 6.240482 8.824557 7.278047 9.914627 9.343795 4.927266 4.927536 6.800885 8.350663 9.927978 9.308230 3.817341 3.821853 9.651780 8.355691 11.889280 11.377771 2.530771 2.528509 8.258287 9.571809 9.847552 11.695416 12.194110 13.121263 1.786958 0.000000 7.966182 6.720258 7.089669 5.300063 7.424125 8.599664 4.280416 7.540545 9.175767 2.844578 8.693676 10.696862 2.198202 9.161194 11.453405 1.106353 6.930638 6.569607 5.474691 5.169815 8.482365 7.144653 9.201816 8.929616 4.454258 4.806527 6.637120 7.935821 9.081121 8.751923 2.614759 3.175508 9.596077 8.560793 11.206803 10.942488 2.546383 3.108456 8.461108 9.509610 10.080130 11.159321 11.417464 12.528256 1.785534 1.786960 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H31Cl</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="-0.712652"
                                 y3="1.131968"
                                 z3="2.240989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.124442"
                                 y3="0.240333"
                                 z3="0.582153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.254688"
                                 y3="-0.751599"
                                 z3="0.228435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.178825"
                                 y3="-0.482099"
                                 z3="0.991613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.057108"
                                 y3="1.361447"
                                 z3="-0.461299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.629177"
                                 y3="-0.151622"
                                 z3="-0.139537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.904978"
                                 y3="-1.205639"
                                 z3="-0.173075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.200787"
                                 y3="2.366305"
                                 z3="-0.204798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.705799"
                                 y3="-1.245889"
                                 z3="-0.322471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.190102"
                                 y3="-1.920497"
                                 z3="0.304243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.196004"
                                 y3="3.524273"
                                 z3="-1.229281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.08763"
                                 y3="-0.678401"
                                 z3="-0.71985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.942971"
                                 y3="-2.639021"
                                 z3="-0.838971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.34525"
                                 y3="4.529208"
                                 z3="-1.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.159057"
                                 y3="-1.7758"
                                 z3="-0.89847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.217623"
                                 y3="-3.364986"
                                 z3="-0.356986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.377507"
                                 y3="-1.445386"
                                 z3="1.083057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.894577"
                                 y3="-1.364255"
                                 z3="-0.626024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.869188"
                                 y3="0.251765"
                                 z3="1.446052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.935727"
                                 y3="-1.217465"
                                 z3="1.782894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.895246"
                                 y3="1.916431"
                                 z3="-0.546168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.215358"
                                 y3="0.866042"
                                 z3="-1.444628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.943006"
                                 y3="0.549011"
                                 z3="0.658503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.553897"
                                 y3="0.437293"
                                 z3="-1.075468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.232432"
                                 y3="-1.952064"
                                 z3="-0.640766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.169871"
                                 y3="-0.476716"
                                 z3="-0.965392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.182431"
                                 y3="1.852446"
                                 z3="-0.246201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.097446"
                                 y3="2.777571"
                                 z3="0.818462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.80565"
                                 y3="-1.822565"
                                 z3="0.620796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.373706"
                                 y3="-1.970341"
                                 z3="-1.096473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.929517"
                                 y3="-2.658065"
                                 z3="1.091587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.86766"
                                 y3="-1.182571"
                                 z3="0.782147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.223343"
                                 y3="4.053984"
                                 z3="-1.17169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.264418"
                                 y3="3.109523"
                                 z3="-2.256365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.419671"
                                 y3="0.043486"
                                 z3="0.053724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.987307"
                                 y3="-0.100367"
                                 z3="-1.661403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.260972"
                                 y3="-3.368235"
                                 z3="-1.322345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.210179"
                                 y3="-1.898369"
                                 z3="-1.620336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.330195"
                                 y3="4.031849"
                                 z3="-1.083522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.281765"
                                 y3="4.977757"
                                 z3="0.009199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.318471"
                                 y3="5.351744"
                                 z3="-1.738197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.864918"
                                 y3="-2.491842"
                                 z3="-1.68921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.297746"
                                 y3="-2.34901"
                                 z3="0.037638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.137971"
                                 y3="-1.345539"
                                 z3="-1.179375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.927965"
                                 y3="-2.654402"
                                 z3="0.106211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.73881"
                                 y3="-3.866625"
                                 z3="-1.193002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.973422"
                                 y3="-4.134622"
                                 z3="0.39935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" 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 a27" order="S"/>
                           <bond atomRefs2="a8 a28" 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 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                        </bondArray>
                        <formula concise="C15H31Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.61349999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H31Cl/c1-4-7-10-13-15(16,12-9-6-3)14-11-8-5-2/h4-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:47ClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3655476 0.1980902 0.1509699</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= 13203 NPrTT= 63263 LenC2= 11449 LenP2D= 34745.</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= 230 RedAO= T EigKep= 1.39D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 221 221 221 221 221 MxSgAt= 47 MxSgA2= 47.</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">-1048.85916495524</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.00391435548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144749400245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33791789282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334003537333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.33662854152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001289351295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34179783553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005169294015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34213224506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000334409524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34214453405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012288987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34269973303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000555198986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34270057918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000846145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34270057685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34270064502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34270064796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34270064831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34270064835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.34270064831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-1049.34270065</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.044561960049e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.965657501635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.618068656751e+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=359206471.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180496 IEndB=      180496 NGot=   939524096 MDV=   586480706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480706 LenY=   586427365</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=  26565 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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523392 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=359039519.</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= 26565 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.58D+02 4.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.55D+01 4.37D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.73D-02 1.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">139 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.25D-06 1.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 9.59D-11 6.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.02D-15 1.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 614 with 144 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 174.52 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">195.485 -0.938 173.530 -3.730 3.862 154.547</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">257.602 -6.524 259.257 -12.852 17.750 278.402</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">PT3357.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 06:34:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-100.65891 -9.96396 -9.89765 -9.89717 -9.89613 -9.89583 -9.89173 -9.89121 -9.88919 -9.88646 -9.88646 -9.88585 -9.88570 -9.88164 -9.87900 -9.87789 -9.13782 -6.96241 -6.95059 -6.95053 -0.77570 -0.72403 -0.71803 -0.70955 -0.68453 -0.67474 -0.65676 -0.62844 -0.60489 -0.57571 -0.55245 -0.53619 -0.51708 -0.51612 -0.51055 -0.47126 -0.43110 -0.42423 -0.41858 -0.40229 -0.39650 -0.39545 -0.37728 -0.37053 -0.36897 -0.36744 -0.35718 -0.35009 -0.34519 -0.33607 -0.32828 -0.32253 -0.32013 -0.30820 -0.30209 -0.29903 -0.29254 -0.28931 -0.28730 -0.28597 -0.28148 -0.27821 -0.27746 -0.27350 -0.27090 -0.27009 -0.26386 -0.23344 -0.23065</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.02769 0.07114 0.07885 0.08774 0.09078 0.09379 0.09976 0.10364 0.10426 0.11456 0.12190 0.12762 0.13082 0.14069 0.14179 0.14727 0.14916 0.15545 0.15797 0.15888 0.16076 0.16702 0.16842 0.17151 0.17612 0.17928 0.18045 0.18140 0.18242 0.18482 0.19583 0.20146 0.20343 0.20900 0.21081 0.21341 0.22071 0.22440 0.23038 0.23404 0.23712 0.24433 0.24923 0.25239 0.25263 0.26261 0.27364 0.27505 0.27863 0.28286 0.29225 0.29418 0.30934 0.31300 0.31335 0.31681 0.31880 0.32832 0.33281 0.33669 0.34962 0.35236 0.35699 0.37841 0.38307 0.38854 0.40275 0.40511 0.41383 0.42150 0.42479 0.43703 0.44479 0.46351 0.47013 0.48710 0.49110 0.50095 0.50484 0.50846 0.50955 0.53226 0.53779 0.54270 0.55634 0.59306 0.61763 0.63564 0.66991 0.70851 0.72986 0.75275 0.78604 0.81440 0.83042 0.85922 0.86202 0.87068 0.91107 0.91762 0.93547 0.95085 0.96054 0.96819 0.98346 0.98840 0.99547 1.01086 1.01995 1.02674 1.03596 1.03647 1.07716 1.07977 1.08209 1.08558 1.08667 1.08985 1.10197 1.11222 1.12385 1.13893 1.14743 1.15529 1.16397 1.17011 1.17982 1.18244 1.19770 1.20261 1.21127 1.24434 1.25322 1.27830 1.31076 1.33646 1.36344 1.37775 1.47397 1.50454 1.51982 5.95516 5.97180 5.98261 8.77934 22.46042 22.52137 22.53846 22.56643 22.59925 22.60864 22.62850 22.64853 22.65594 22.67080 22.67612 22.68284 22.68688 22.69269 22.70728 217.66117</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.124798 -0.010678 -0.414326 -0.394773 -0.439574 -0.375598 -0.405098 -0.360603 -0.355267 -0.349033 -0.358125 -0.361165 -0.359810 -0.699034 -0.696933 -0.695535 0.225019 0.204730 0.234058 0.217304 0.237597 0.201096 0.216346 0.197855 0.203679 0.205350 0.192255 0.218672 0.192693 0.181853 0.191417 0.193004 0.198941 0.190075 0.200076 0.193831 0.195373 0.195607 0.208031 0.214807 0.215945 0.208495 0.211037 0.216214 0.211239 0.216534 0.211215</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.124798 -0.010678 0.015423 0.056589 -0.000881 0.038603 0.003932 0.050325 0.019279 0.035388 0.030891 0.032741 0.031170 -0.060252 -0.061187 -0.056547</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">3.39758414e-01 -4.69642046e-01 -9.01593844e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95485250e+02 -9.37605037e-01 1.73529668e+02 -3.72959816e+00 3.86243943e+00 1.54547249e+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">-0.0008 0.0005 0.0015 1.4619 6.4722 12.2647 20.5731 34.7088 37.7754</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">18.4623 34.6944 37.6947 46.8876 57.4805 63.6475 71.3615 86.3846 98.1947 117.3167 126.1219 139.6571 154.8058 161.4829 183.5596 190.5477 220.0241 222.5949 232.5296 233.7234 265.5775 286.8684 294.1966 326.8929 352.1697 392.1075 426.5885 437.8572 488.0882 542.1529 601.6615 723.6876 726.7264 731.7367 749.0088 753.5362 784.3077 809.0803 832.9060 847.0787 888.9163 896.0219 898.4418 919.1481 947.6377 960.7616 1004.8989 1007.1921 1015.5916 1036.6241 1045.6004 1059.9141 1070.9505 1076.1841 1083.3882 1088.1593 1097.8806 1110.7651 1115.0970 1136.2582 1173.4859 1185.1239 1202.9643 1217.1611 1221.9209 1241.8985 1249.5357 1258.4574 1268.8179 1279.7251 1283.7924 1285.1033 1288.7851 1293.8716 1296.7906 1302.7336 1306.2182 1315.2826 1338.8735 1342.8877 1351.6347 1352.3689 1358.6641 1365.0325 1387.7450 1388.5317 1390.1537 1441.4751 1450.3559 1462.2762 1464.6895 1465.7244 1466.6214 1469.6316 1473.2494 1475.4969 1475.6087 1477.6561 1477.8519 1480.1294 1482.3795 1486.3873 1487.6009 1490.4292 2949.5367 2950.8111 2955.0065 2956.7075 2961.6755 2963.7225 2965.9564 2971.3607 2972.0727 2972.3485 2972.5878 2975.4807 2975.8723 2992.7115 2993.9892 2996.9880 3005.4637 3013.2292 3016.3597 3023.9600 3029.9476 3034.2568 3049.1328 3051.1112 3062.7102 3068.3567 3069.1742 3069.8265 3070.7591 3071.8748 3072.1266</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">2.4434 2.4257 2.7538 2.9325 1.7401 1.5711 3.3895 3.2593 3.0161 2.3346 2.6375 2.0289 2.2125 2.7719 3.4635 3.3398 2.2437 1.3954 1.1663 1.1428 2.6087 2.5539 2.8122 2.8788 3.6459 3.0907 3.3567 3.0412 2.9608 3.0880 2.8618 1.0703 1.0734 1.0934 1.1587 1.1726 1.3178 2.1094 1.2725 1.4657 1.8833 1.8276 1.6990 1.3202 1.3453 1.2868 2.8834 2.9180 2.4941 2.8318 2.7452 1.9721 2.3536 2.2925 2.2576 1.9650 1.6853 2.1217 2.3352 1.9218 2.5677 2.1162 1.5132 1.4096 1.4988 1.2911 1.3497 1.2608 1.2894 1.2492 1.1867 1.0769 1.0591 1.0897 1.1478 1.2881 1.2733 1.3779 1.4823 1.4465 1.5967 1.6017 1.5672 1.5831 1.2161 1.2191 1.2176 1.0801 1.0758 1.0727 1.0689 1.0716 1.0697 1.0744 1.0679 1.0696 1.0439 1.0425 1.0423 1.0720 1.0718 1.0800 1.0871 1.0923 1.0615 1.0637 1.0588 1.0618 1.0588 1.0593 1.0594 1.0366 1.0578 1.0380 1.0366 1.0609 1.0610 1.0968 1.0969 1.0637 1.0979 1.1000 1.0963 1.1012 1.0941 1.1032 1.1021 1.1018 1.1020 1.1007 1.1007 1.1006 1.0993 1.0997 1.0993</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0005 0.0017 0.0023 0.0038 0.0034 0.0037 0.0102 0.0143 0.0171 0.0189 0.0247 0.0233 0.0312 0.0426 0.0688 0.0714 0.0640 0.0407 0.0372 0.0368 0.1084 0.1238 0.1434 0.1812 0.2664 0.2800 0.3599 0.3435 0.4156 0.5348 0.6104 0.3303 0.3340 0.3449 0.3830 0.3923 0.4776 0.8135 0.5201 0.6196 0.8768 0.8645 0.8080 0.6572 0.7118 0.6998 1.7155 1.7441 1.5157 1.7929 1.7683 1.3053 1.5905 1.5644 1.5612 1.3708 1.1968 1.5424 1.7108 1.4619 2.0833 1.7512 1.2902 1.2304 1.3185 1.1732 1.2416 1.1764 1.2231 1.2053 1.1523 1.0479 1.0365 1.0748 1.1372 1.2880 1.2801 1.4044 1.5655 1.5369 1.7187 1.7259 1.7046 1.7380 1.3798 1.3848 1.3864 1.3223 1.3333 1.3514 1.3510 1.3564 1.3557 1.3672 1.3657 1.3720 1.3392 1.3411 1.3412 1.3836 1.3876 1.4058 1.4173 1.4296 5.4407 5.4570 5.4473 5.4690 5.4718 5.4821 5.4908 5.3922 5.5051 5.4032 5.3968 5.5339 5.5357 5.7876 5.7933 5.6293 5.8429 5.8846 5.8768 5.9329 5.9182 5.9841 6.0373 6.0435 6.0902 6.1059 6.1086 6.1111 6.1075 6.1141 6.1128</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.0113 0.0076 0.1230 0.0422 0.0773 0.0317 0.7887 0.4114 0.1357 0.2622 0.3576 0.1489 0.0232 0.7679 0.8963 0.3776 1.1568 0.4596 0.1727 0.0734 0.8804 0.4124 0.8626 1.0516 9.2223 1.4048 6.6248 3.4053 1.2436 7.3931 10.2021 11.6844 11.2239 13.4152 0.5692 0.3978 0.1189 2.1383 4.4049 10.9303 6.1431 4.0887 11.3461 4.2730 2.5553 3.6524 0.5277 3.3885 0.9601 1.6490 0.5204 3.2870 0.9625 0.2258 1.4470 2.3646 7.7125 5.6793 10.6676 20.5650 1.9605 4.9120 0.1987 1.9384 2.5500 12.6842 2.9594 2.1389 5.6794 1.2205 1.9221 0.8191 1.1375 0.3562 2.8834 3.5875 10.9634 5.4872 8.1298 5.0215 0.4965 0.9673 1.6356 3.0823 11.3129 15.2578 11.0417 3.0805 4.0039 0.4018 0.3766 0.7848 2.8444 0.5983 3.8714 7.3448 10.4167 11.8979 13.1015 3.1811 7.7452 26.3288 17.6380 3.4371 8.7696 6.3587 3.2863 28.5189 26.1291 11.3373 30.7604 42.8595 70.3836 32.6286 36.3943 38.7801 66.4780 5.8048 1.3379 26.7125 7.3199 2.3217 19.1038 6.6971 3.4566 36.8412 59.9686 27.8546 36.4066 91.7332 114.3494 82.4168 55.9612 36.3463 70.7889</array>
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                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.61349999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H31Cl/c1-4-7-10-13-15(16,12-9-6-3)14-11-8-5-2/h4-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:47ClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
