<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298891</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.64073"
                        y3="2.05256"
                        z3="-1.39122"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.64009"
                        y3="2.05088"
                        z3="1.39325"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.40296"
                        y3="-3.77843"
                        z3="0.41948"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.40388"
                        y3="-3.77758"
                        z3="-0.42488"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.23563"
                        y3="0.63054"
                        z3="-0.43184"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.23545"
                        y3="0.6303"
                        z3="0.43203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00003"
                        y3="-0.13487"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0719"
                        y3="-0.21435"
                        z3="-1.44225"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0719"
                        y3="-0.21569"
                        z3="1.44138"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00019"
                        y3="-1.49586"
                        z3="-0.00129"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.27997"
                        y3="-1.62669"
                        z3="-0.92035"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28033"
                        y3="-1.62731"
                        z3="0.91768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.07175"
                        y3="1.11416"
                        z3="0.73791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.07152"
                        y3="1.11569"
                        z3="-0.73702"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.24995"
                        y3="-2.21291"
                        z3="-0.26383"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.25048"
                        y3="-2.21294"
                        z3="0.26039"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.34186"
                        y3="0.48446"
                        z3="-1.84189"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.34168"
                        y3="0.48292"
                        z3="1.84195"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.56106"
                        y3="-2.27716"
                        z3="-1.17606"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.56157"
                        y3="-2.27779"
                        z3="1.17263"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.22081"
                        y3="0.28306"
                        z3="1.86192"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.22095"
                        y3="0.28609"
                        z3="-1.86209"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.73763"
                        y3="2.3481"
                        z3="0.70901"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.73701"
                        y3="2.3498"
                        z3="-0.70647"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.51056"
                        y3="-0.16476"
                        z3="-1.96452"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.51053"
                        y3="-0.16617"
                        z3="1.9638"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.61321"
                        y3="-1.58924"
                        z3="-1.66333"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.61354"
                        y3="-1.59024"
                        z3="1.66082"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.01069"
                        y3="0.68617"
                        z3="2.94044"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.0108"
                        y3="0.69085"
                        z3="-2.94003"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.5258"
                        y3="2.74844"
                        z3="1.79338"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.52515"
                        y3="2.75179"
                        z3="-1.79026"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.66425"
                        y3="1.92204"
                        z3="2.91096"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.66397"
                        y3="1.92688"
                        z3="-2.9089"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.46061"
                        y3="-0.32615"
                        z3="-2.39241"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.46061"
                        y3="-0.32886"
                        z3="2.39138"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.24535"
                        y3="1.54911"
                        z3="-2.05931"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.2449"
                        y3="1.54728"
                        z3="2.06071"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.63961"
                        y3="-3.34091"
                        z3="-0.94255"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.64039"
                        y3="-3.34123"
                        z3="0.93778"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.72234"
                        y3="-0.68549"
                        z3="1.90269"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.72279"
                        y3="-0.68257"
                        z3="-1.90417"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.65284"
                        y3="3.01989"
                        z3="-0.14492"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.65194"
                        y3="3.02046"
                        z3="0.14831"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.42035"
                        y3="0.34258"
                        z3="-2.28337"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.42019"
                        y3="0.34099"
                        z3="2.28333"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.5765"
                        y3="-2.06722"
                        z3="-1.84297"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.57692"
                        y3="-2.06822"
                        z3="1.8399"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.11647"
                        y3="0.03431"
                        z3="3.80617"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.11687"
                        y3="0.04014"
                        z3="-3.80658"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.03192"
                        y3="3.71207"
                        z3="1.76315"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.03097"
                        y3="3.71555"
                        z3="-1.75874"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.27655"
                        y3="2.23737"
                        z3="3.75331"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.27624"
                        y3="2.24349"
                        z3="-3.75078"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
               </bondArray>
               <formula concise="C30H20Cl4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.1329999999996</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/C30H20Cl4/c31-26-21-15-7-9-17-23(21)29(33,19-11-3-1-4-12-19)28-25(26)27(32)22-16-8-10-18-24(22)30(28,34)20-13-5-2-6-14-20/h1-18,23-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,28,25,26,21,23,22,24,19,20,17,18,13,14,11,12,8,9,10,15,16,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.3,28.3/rA:54ClClClClCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s7;s8;s9;s5;s6;s3s10s11;s4s10s12;s8;s9;s11;s12;s13;s14;s13;s14;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s29s31;s30s32;s8;s9;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/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-16381.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=000298891.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">34.9688527 34.9688527 34.9688527 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">5 6 15 16 7 8 13 7 9 14 10 11 17 35 12 18 36 15 16 15 19 16 20 21 23 22 24 25 37 26 38 27 39 28 40 29 41 30 42 31 43 32 44 27 45 28 46 47 48 33 49 34 50 33 51 34 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.8156 1.8156 1.715 1.715 1.5162 1.5602 1.517 1.5162 1.5602 1.517 1.361 1.52 1.5036 1.1353 1.52 1.5036 1.1353 1.4649 1.4649 1.3548 1.4594 1.3548 1.4594 1.4058 1.4024 1.4058 1.4024 1.3425 1.0909 1.3425 1.0909 1.3482 1.0919 1.3482 1.0919 1.3963 1.0901 1.3963 1.0901 1.3991 1.0898 1.3991 1.0898 1.4596 1.0894 1.4596 1.0894 1.0902 1.0902 1.3983 1.0888 1.3983 1.0888 1.3968 1.0889 1.3968 1.0889 1.0881 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">1 1 1 7 7 8 2 2 2 7 7 9 5 5 6 5 5 5 11 11 17 6 6 6 12 12 18 7 7 15 8 8 15 9 9 16 5 5 21 6 6 22 3 3 10 4 4 10 8 8 25 9 9 26 11 11 27 12 12 28 13 13 29 14 14 30 13 13 31 14 14 32 17 17 27 18 18 28 19 19 25 20 20 26 21 21 33 22 22 34 23 23 33 24 24 34 29 29 31 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">7 8 13 8 13 13 7 9 14 9 14 14 6 10 10 11 17 35 17 35 35 12 18 36 18 36 36 15 16 16 15 19 19 16 20 20 21 23 23 22 24 24 10 11 11 10 12 12 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 30 42 42 31 43 43 32 44 44 27 45 45 28 46 46 25 47 47 26 48 48 33 49 49 34 50 50 33 51 51 34 52 52 31 53 53 32 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">106.1831 104.9255 109.7766 110.3483 112.9998 112.1224 106.1818 104.9254 109.7768 110.3489 113.0006 112.1222 119.3705 120.3146 120.3149 110.7438 111.9112 107.8618 114.047 105.6383 106.146 110.7442 111.9109 107.8618 114.0468 105.6382 106.1461 119.3077 119.3077 121.3847 117.6682 118.3045 124.0171 117.6682 118.3044 124.0171 119.1101 121.7557 119.0968 119.1102 121.7557 119.0967 116.8439 121.3463 121.5906 116.844 121.3464 121.5904 122.3291 115.5833 122.0561 122.329 115.5834 122.0561 121.3981 117.3812 121.214 121.398 117.3811 121.2141 120.4566 120.4448 119.0986 120.4566 120.445 119.0984 120.2173 121.4381 118.3432 120.2173 121.4382 118.3431 120.952 121.9065 117.14 120.952 121.9065 117.14 121.1757 121.6931 117.1298 121.1757 121.6931 117.1298 120.2166 119.7528 120.0306 120.2166 119.7529 120.0305 120.443 119.5759 119.981 120.4431 119.5758 119.981 119.5658 120.187 120.2472 119.5657 120.187 120.2473</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="166">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="166">1 1 8 8 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 8 8 2 2 9 9 14 14 2 2 2 7 7 7 14 14 14 2 2 7 7 9 9 5 5 6 6 5 5 17 17 35 35 5 5 11 11 35 35 6 6 18 18 36 36 6 6 12 12 36 36 7 7 16 16 7 7 15 15 8 8 19 19 8 8 15 15 9 9 20 20 9 9 16 16 5 5 23 23 5 5 21 21 6 6 24 24 6 6 22 22 8 8 37 37 9 9 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 17 17 45 45 18 18 46 46 21 21 49 49 22 22 50 50 23 23 51 51 24 24 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="166">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="166">7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 12 12 12 12 12 12 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 27 27 27 27 28 28 28 28 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="166">6 10 6 10 6 10 11 17 35 11 17 35 11 17 35 21 23 21 23 21 23 5 10 5 10 5 10 12 18 36 12 18 36 12 18 36 22 24 22 24 22 24 15 16 15 16 15 19 15 19 15 19 25 37 25 37 25 37 16 20 16 20 16 20 26 38 26 38 26 38 3 11 3 11 4 12 4 12 3 10 3 10 27 39 27 39 4 10 4 10 28 40 28 40 29 41 29 41 31 43 31 43 30 42 30 42 32 44 32 44 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 33 49 33 49 34 50 34 50 33 51 33 51 34 52 34 52 19 47 19 47 20 48 20 48 31 53 31 53 32 54 32 54 29 53 29 53 30 54 30 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="166">39.2387 -140.7669 152.4217 -27.584 -81.154 98.8404 162.7132 -68.8247 47.5689 48.7283 177.1905 -66.4159 -78.1857 50.2765 166.6701 -156.7944 25.4487 -38.4756 143.7675 86.998 -90.7588 39.2327 -140.7617 152.4151 -27.5793 -81.1597 98.8459 162.7095 -68.8283 47.5652 48.7261 177.1882 -66.4183 -78.1892 50.2729 166.6664 -156.7975 25.4462 -38.4797 143.7639 86.9952 -90.7612 -7.4264 172.5748 172.5679 -7.4309 -38.1325 142.9872 -165.4303 15.6893 78.394 -100.4864 -138.6036 43.4001 -11.9107 170.093 103.969 -74.0274 -38.1327 142.9884 -165.4304 15.6907 78.3939 -100.485 -138.6044 43.399 -11.9113 170.0921 103.9682 -74.0283 -152.7277 21.96 27.2711 -158.0412 -152.7274 21.9617 27.2738 -158.0371 177.4893 3.0399 -3.7 -178.1494 -10.7188 170.2124 170.4775 -8.5913 177.4914 3.0406 -3.6995 -178.1502 -10.72 170.2111 170.4779 -8.591 -178.4286 1.4878 -0.6114 179.305 178.4913 -1.9434 0.7342 -179.7006 -178.4284 1.488 -0.6116 179.3047 178.491 -1.9437 0.7344 -179.7004 2.3154 -178.1352 -179.817 -0.2675 2.3151 -178.1353 -179.8171 -0.2675 0.4418 -179.127 179.475 -0.0938 0.442 -179.1271 179.4753 -0.0939 0.1265 -179.8693 -179.791 0.2132 0.1266 -179.8693 -179.7909 0.2132 -0.3762 179.5243 -179.9548 -0.0543 -0.3763 179.5243 -179.9549 -0.0543 4.0945 -176.3178 -175.4758 4.112 4.095 -176.3169 -175.4753 4.1127 0.2401 -179.763 -179.7641 0.2328 0.2402 -179.763 -179.764 0.2329 -0.1159 179.8872 179.984 -0.0129 -0.1159 179.8873 179.9839 -0.013</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="166">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">324</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 33930 NPrTT= 169260 LenC2= 28600 LenP2D= 84983.</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= 412 RedAO= T EigKep= 4.30D-04 NBF= 412</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 324</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="327">3.67662 3.67666 3.45933 3.45932 2.91270 2.97812 2.90005 2.91270 2.97813 2.90002 2.64486 2.90788 2.86516 2.10898 2.90788 2.86515 2.10898 2.77922 2.77922 2.59698 2.73812 2.59698 2.73812 2.68234 2.67841 2.68234 2.67842 2.58165 2.06854 2.58165 2.06854 2.60426 2.06811 2.60426 2.06811 2.66718 2.06761 2.66718 2.06761 2.66655 2.06676 2.66655 2.06676 2.76383 2.07059 2.76383 2.07059 2.07061 2.07061 2.66901 2.07060 2.66901 2.07060 2.67128 2.07076 2.67128 2.07076 2.07056 2.07056 1.87130 1.79297 1.90933 1.89842 2.00706 1.97010 1.87133 1.79295 1.90929 1.89843 2.00706 1.97012 2.15407 2.06456 2.06455 1.91399 2.00396 1.81239 1.98428 1.87588 1.85983 1.91399 2.00397 1.81238 1.98429 1.87589 1.85981 2.07648 2.07648 2.13022 2.00484 2.09545 2.18286 2.00484 2.09545 2.18286 2.08247 2.12803 2.06898 2.08250 2.12799 2.06899 2.03947 2.09734 2.13541 2.03946 2.09733 2.13542 2.13855 2.02689 2.11545 2.13855 2.02688 2.11546 2.11556 2.05852 2.10907 2.11556 2.05852 2.10907 2.10732 2.09539 2.08043 2.10732 2.09538 2.08044 2.10675 2.08605 2.08971 2.10674 2.08605 2.08973 2.11376 2.09540 2.07398 2.11376 2.09541 2.07398 2.11334 2.09406 2.07567 2.11334 2.09406 2.07567 2.10018 2.08591 2.09708 2.10018 2.08592 2.09708 2.10139 2.08614 2.09563 2.10139 2.08614 2.09563 2.08172 2.10082 2.10063 2.08172 2.10081 2.10063 0.68743 -2.45403 2.61469 -0.52677 -1.43972 1.70201 2.96326 -1.06067 0.96280 0.98391 -3.04002 -1.01655 -1.26564 0.99362 3.01709 -2.63775 0.59761 -0.53132 2.70405 1.66080 -1.38702 0.68765 -2.45408 2.61491 -0.52682 -1.43947 1.70198 2.96328 -1.06062 0.96282 0.98390 -3.04001 -1.01656 -1.26567 0.99361 3.01705 -2.63719 0.59815 -0.53074 2.70459 1.66140 -1.38645 -0.16714 2.97441 2.97458 -0.16705 -0.78030 2.37038 -3.05021 0.10046 1.17910 -1.95340 -2.33717 0.87646 -0.11313 3.10050 1.95000 -1.11955 -0.78025 2.37038 -3.05019 0.10044 1.17914 -1.95342 -2.33718 0.87649 -0.11312 3.10055 1.95002 -1.11950 -2.54166 0.44142 0.59997 -2.70012 -2.54169 0.44137 0.59985 -2.70027 3.05224 0.07426 -0.09896 -3.07694 -0.04234 3.10871 3.10933 -0.02281 3.05220 0.07425 -0.09895 -3.07691 -0.04232 3.10874 3.10929 -0.02284 -3.05313 0.09873 -0.00212 -3.13345 3.05577 -0.12523 0.00725 3.10944 -3.05313 0.09874 -0.00210 -3.13341 3.05576 -0.12521 0.00721 3.10942 0.06475 -3.08649 3.13072 -0.02052 0.06477 -3.08647 3.13070 -0.02054 -0.01501 -3.14030 3.11686 -0.00843 -0.01500 -3.14030 3.11686 -0.00844 -0.00215 -3.13876 3.12927 -0.00735 -0.00214 -3.13876 3.12926 -0.00736 -0.00816 3.12594 -3.11026 0.02383 -0.00812 3.12596 -3.11025 0.02383 0.00494 3.13040 -3.12712 -0.00166 0.00492 3.13038 -3.12715 -0.00168 0.00135 -3.13309 3.13793 0.00349 0.00134 -3.13310 3.13792 0.00349 0.00376 3.13820 -3.13029 0.00415 0.00375 3.13819 -3.13029 0.00414</array>
                     </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">0.000071 0.000012 0.002337 0.000467</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">-1.178552e-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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">5 6 15 16 7 8 13 7 9 14 10 11 17 35 12 18 36 15 16 15 19 16 20 21 23 22 24 25 37 26 38 27 39 28 40 29 41 30 42 31 43 32 44 27 45 28 46 47 48 33 49 34 50 33 51 34 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.9457 1.9457 1.8305 1.8305 1.5413 1.5759 1.5346 1.5413 1.5759 1.5346 1.3995 1.5388 1.5161 1.116 1.5388 1.5161 1.116 1.4707 1.4707 1.3742 1.449 1.3742 1.449 1.4194 1.4173 1.4194 1.4173 1.3661 1.0946 1.3661 1.0946 1.3781 1.0944 1.3781 1.0944 1.4114 1.0942 1.4114 1.0942 1.4111 1.0937 1.4111 1.0937 1.4626 1.0957 1.4626 1.0957 1.0957 1.0957 1.4124 1.0957 1.4124 1.0957 1.4136 1.0958 1.4136 1.0958 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">1 1 1 7 7 8 2 2 2 7 7 9 5 5 6 5 5 5 11 11 17 6 6 6 12 12 18 7 7 15 8 8 15 9 9 16 5 5 21 6 6 22 3 3 10 4 4 10 8 8 25 9 9 26 11 11 27 12 12 28 13 13 29 14 14 30 13 13 31 14 14 32 17 17 27 18 18 28 19 19 25 20 20 26 21 21 33 22 22 34 23 23 33 24 24 34 29 29 31 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">7 8 13 8 13 13 7 9 14 9 14 14 6 10 10 11 17 35 17 35 35 12 18 36 18 36 36 15 16 16 15 19 19 16 20 20 21 23 23 22 24 24 10 11 11 10 12 12 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 30 42 42 31 43 43 32 44 44 27 45 45 28 46 46 25 47 47 26 48 48 33 49 49 34 50 50 33 51 51 34 52 52 31 53 53 32 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">107.2146 102.7225 109.406 108.7661 114.9937 112.8862 107.2127 102.7228 109.4058 108.7654 114.9961 112.8859 123.4144 118.2934 118.2922 109.6564 114.8139 103.8419 113.6924 107.4813 106.5703 109.6548 114.8157 103.8413 113.6926 107.4821 106.5695 118.9719 118.9716 122.0565 114.8689 120.0584 125.0705 114.8679 120.0585 125.0714 119.3147 121.9288 118.5436 119.3169 121.9262 118.5438 116.8468 120.1789 122.3449 116.8472 120.1799 122.3447 122.5334 116.1266 121.209 122.5333 116.1263 121.2092 121.2135 117.9447 120.8397 121.2133 117.9447 120.8398 120.7405 120.057 119.2 120.7405 120.0563 119.2006 120.7081 119.5226 119.731 120.708 119.5224 119.7313 121.1064 120.0641 118.8273 121.1064 120.0643 118.8272 121.0866 119.9841 118.9228 121.0866 119.984 118.9229 120.3327 119.5138 120.1529 120.3325 119.5141 120.1527 120.4008 119.5261 120.0718 120.4005 119.5262 120.0719 119.2727 120.3672 120.3589 119.273 120.3671 120.3587</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="165">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="165">1 1 8 8 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 8 8 2 2 9 9 14 14 2 2 2 7 7 7 14 14 14 2 2 7 7 9 9 5 5 6 6 5 5 17 17 35 35 5 5 11 11 35 35 6 6 18 18 36 36 6 6 12 12 36 36 7 7 16 16 7 7 15 15 8 8 19 19 8 8 15 15 9 9 20 20 9 9 16 16 5 5 23 23 5 5 21 21 6 6 24 24 6 6 22 22 8 8 37 37 9 9 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 17 17 45 45 18 18 46 46 21 21 49 49 22 22 50 50 23 23 51 51 24 24 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="165">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="165">7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 12 12 12 12 12 12 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 27 27 27 27 28 28 28 28 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="165">6 10 6 10 6 10 11 17 35 11 17 35 11 17 35 21 23 21 23 21 23 5 10 5 10 5 10 12 18 36 12 18 36 12 18 36 22 24 22 24 22 24 15 16 15 16 15 19 15 19 15 19 25 37 25 37 25 37 16 20 16 20 16 20 26 38 26 38 26 38 3 11 3 11 4 12 4 12 3 10 3 10 27 39 27 39 4 10 4 10 28 40 28 40 29 41 29 41 31 43 31 43 30 42 30 42 32 44 32 44 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 33 49 33 49 34 50 34 50 33 51 33 51 34 52 34 52 19 47 19 47 20 48 20 48 31 53 31 53 32 54 32 54 29 53 29 53 30 54 30</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="165">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.640731"
                                 y3="2.052557"
                                 z3="-1.39122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.640093"
                                 y3="2.050878"
                                 z3="1.393245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.402962"
                                 y3="-3.778432"
                                 z3="0.419479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="1.403883"
                                 y3="-3.777575"
                                 z3="-0.424875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.235625"
                                 y3="0.630539"
                                 z3="-0.431843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.235453"
                                 y3="0.630296"
                                 z3="0.432032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000027"
                                 y3="-0.134873"
                                 z3="-0.000442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0719"
                                 y3="-0.214354"
                                 z3="-1.44225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.071902"
                                 y3="-0.215691"
                                 z3="1.441382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000186"
                                 y3="-1.495862"
                                 z3="-0.001289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.279966"
                                 y3="-1.626692"
                                 z3="-0.920347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.280334"
                                 y3="-1.627309"
                                 z3="0.917682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.071749"
                                 y3="1.114157"
                                 z3="0.737906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.071524"
                                 y3="1.11569"
                                 z3="-0.737024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.249945"
                                 y3="-2.212909"
                                 z3="-0.263832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.250478"
                                 y3="-2.212942"
                                 z3="0.260387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.341857"
                                 y3="0.484458"
                                 z3="-1.841888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.341676"
                                 y3="0.482922"
                                 z3="1.841953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.561064"
                                 y3="-2.277157"
                                 z3="-1.176056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.561574"
                                 y3="-2.277793"
                                 z3="1.172628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.22081"
                                 y3="0.283058"
                                 z3="1.861915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.220949"
                                 y3="0.286089"
                                 z3="-1.862093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.737625"
                                 y3="2.348095"
                                 z3="0.709005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.73701"
                                 y3="2.349798"
                                 z3="-0.706471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.510561"
                                 y3="-0.164758"
                                 z3="-1.964519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.510532"
                                 y3="-0.166167"
                                 z3="1.963803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.613214"
                                 y3="-1.589238"
                                 z3="-1.663333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.613538"
                                 y3="-1.59024"
                                 z3="1.66082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.010693"
                                 y3="0.686172"
                                 z3="2.940441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.0108"
                                 y3="0.690845"
                                 z3="-2.940027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.525795"
                                 y3="2.748436"
                                 z3="1.793379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.525149"
                                 y3="2.751787"
                                 z3="-1.790258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.664252"
                                 y3="1.922041"
                                 z3="2.910963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.663966"
                                 y3="1.926882"
                                 z3="-2.908895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.460608"
                                 y3="-0.326152"
                                 z3="-2.392412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.460607"
                                 y3="-0.328856"
                                 z3="2.391381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.245347"
                                 y3="1.549111"
                                 z3="-2.059305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.244901"
                                 y3="1.547276"
                                 z3="2.060714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.639614"
                                 y3="-3.340908"
                                 z3="-0.942548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.640385"
                                 y3="-3.34123"
                                 z3="0.937782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.722342"
                                 y3="-0.685493"
                                 z3="1.902692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.722794"
                                 y3="-0.682568"
                                 z3="-1.904168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.652836"
                                 y3="3.019886"
                                 z3="-0.144915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.651936"
                                 y3="3.02046"
                                 z3="0.148308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.42035"
                                 y3="0.34258"
                                 z3="-2.283369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.420188"
                                 y3="0.340986"
                                 z3="2.283327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.576495"
                                 y3="-2.067217"
                                 z3="-1.842967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.576924"
                                 y3="-2.068217"
                                 z3="1.839896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.116474"
                                 y3="0.034314"
                                 z3="3.806165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.116865"
                                 y3="0.04014"
                                 z3="-3.806582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.031924"
                                 y3="3.712074"
                                 z3="1.76315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.030972"
                                 y3="3.715545"
                                 z3="-1.758738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.276549"
                                 y3="2.23737"
                                 z3="3.753312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.276238"
                                 y3="2.243491"
                                 z3="-3.750782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                        </bondArray>
                        <formula concise="C30H20Cl4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">502.1329999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H20Cl4/c31-26-21-15-7-9-17-23(21)29(33,19-11-3-1-4-12-19)28-25(26)27(32)22-16-8-10-18-24(22)30(28,34)20-13-5-2-6-14-20/h1-18,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,28,25,26,21,23,22,24,19,20,17,18,13,14,11,12,8,9,10,15,16,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.3,28.3/rA:54ClClClClCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s7;s8;s9;s5;s6;s3s10s11;s4s10s12;s8;s9;s11;s12;s13;s14;s13;s14;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s29s31;s30s32;s8;s9;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1471553 0.1060206 0.0872424</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="129">-9.98569 -9.95889 -9.95887 -9.94311 -9.93885 -9.93642 -9.93642 -9.92839 -9.92839 -9.91829 -9.91828 -9.91246 -9.91246 -9.91060 -9.91060 -9.90991 -9.90991 -9.90727 -9.90727 -9.90121 -9.90121 -9.90099 -9.90099 -9.90069 -9.90069 -9.90039 -9.90038 -9.89942 -9.89942 -9.19073 -9.19072 -9.17062 -9.17060 -7.01593 -7.01593 -7.00269 -7.00269 -7.00178 -7.00177 -6.99597 -6.99597 -6.98255 -6.98255 -6.98212 -6.98212 -0.86629 -0.83841 -0.83001 -0.80914 -0.78175 -0.77973 -0.77546 -0.76877 -0.75739 -0.71795 -0.69854 -0.69827 -0.69159 -0.68634 -0.68590 -0.67716 -0.67694 -0.65220 -0.62533 -0.60725 -0.58794 -0.56589 -0.56217 -0.55367 -0.54788 -0.54397 -0.52368 -0.51841 -0.51271 -0.48909 -0.48098 -0.47886 -0.47006 -0.45516 -0.44940 -0.44129 -0.43236 -0.42703 -0.41941 -0.41582 -0.40919 -0.40788 -0.40517 -0.40082 -0.39450 -0.38822 -0.38736 -0.38616 -0.38056 -0.37676 -0.37548 -0.36916 -0.36888 -0.36331 -0.35014 -0.34883 -0.34412 -0.32995 -0.32728 -0.32368 -0.31349 -0.30985 -0.30745 -0.30204 -0.30055 -0.30016 -0.29938 -0.29469 -0.29451 -0.28702 -0.27704 -0.27521 -0.26459 -0.26059 -0.25247 -0.25185 -0.23929 -0.23847 -0.22422 -0.22400 -0.22103 -0.21033 -0.18694 -0.17197</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="278">-0.10906 -0.09066 -0.05548 -0.04383 -0.03832 -0.03478 -0.03290 -0.01756 0.00061 0.00343 0.02026 0.03096 0.04696 0.05403 0.07393 0.08878 0.09215 0.09561 0.10276 0.10364 0.10635 0.11883 0.12358 0.12616 0.12795 0.13171 0.13290 0.13758 0.14004 0.14225 0.14327 0.14608 0.14762 0.15288 0.16074 0.16423 0.17506 0.17625 0.18207 0.18609 0.18691 0.19290 0.20236 0.20532 0.20866 0.21229 0.21303 0.21951 0.22101 0.22507 0.23060 0.23795 0.24283 0.24633 0.24965 0.25539 0.25972 0.26453 0.26597 0.27583 0.27948 0.27996 0.28215 0.28590 0.29162 0.29247 0.30002 0.30344 0.31288 0.31460 0.32062 0.32117 0.32480 0.32654 0.33281 0.33308 0.33948 0.34568 0.34674 0.35054 0.35791 0.35832 0.36372 0.36487 0.37129 0.37426 0.37522 0.37632 0.38093 0.38379 0.39071 0.39162 0.39822 0.39949 0.40535 0.41091 0.41104 0.41494 0.41644 0.41661 0.41678 0.42481 0.42828 0.42990 0.43281 0.44145 0.44297 0.44788 0.45676 0.45774 0.46297 0.46703 0.47647 0.48234 0.48494 0.49384 0.49433 0.50392 0.51271 0.51734 0.52635 0.53123 0.53718 0.54055 0.54735 0.55600 0.55764 0.56952 0.57287 0.57474 0.58324 0.58936 0.59129 0.59541 0.60173 0.60667 0.60965 0.61640 0.61947 0.63105 0.63476 0.63996 0.64259 0.64677 0.65024 0.65306 0.65877 0.66472 0.67052 0.67344 0.68050 0.69045 0.69157 0.70522 0.70901 0.72232 0.72916 0.73291 0.73734 0.73845 0.75316 0.75586 0.78172 0.78982 0.79851 0.81600 0.82130 0.83224 0.84306 0.85303 0.87356 0.88990 0.89129 0.89237 0.89263 0.91639 0.91807 0.93116 0.93253 0.94482 0.96254 0.96268 0.97076 0.98016 0.98209 0.98467 0.98836 1.01350 1.01813 1.02256 1.03090 1.03613 1.04634 1.05290 1.06837 1.07248 1.09733 1.11000 1.11928 1.14159 1.15421 1.16043 1.16082 1.17062 1.18749 1.20088 1.20852 1.21327 1.22152 1.23797 1.24526 1.24556 1.28328 1.30562 1.31205 1.32199 1.34276 1.35530 1.36224 1.42354 1.43214 1.44976 1.45764 1.47242 1.53905 1.54740 1.56792 1.57743 5.88652 5.89232 5.90500 5.92838 5.93741 5.94744 5.97073 5.97082 5.99636 6.01794 6.04008 6.08491 8.88001 8.91753 8.95330 8.96109 22.28610 22.38511 22.38965 22.42648 22.48445 22.52737 22.53641 22.54521 22.56682 22.56783 22.57282 22.58613 22.62640 22.64343 22.65908 22.67659 22.68588 22.69405 22.70017 22.70333 22.70461 22.73124 22.76396 22.76644 22.77826 22.78478 22.80813 22.81201 22.81627 22.83514 217.79813 217.84640 217.87022 217.88933</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="412">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.8618 0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8618</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-199.2075 -220.6826 -215.5545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0010 2.4882 -0.0033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.6074 -8.8678 -3.7396 0.0010 2.4882 -0.0033</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0170 112.6448 0.2348 0.0193 39.0075 0.0804 -0.0255 29.7035 0.0905 -17.4110</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9071.8799 -5474.4248 -3359.6710 -0.4843 252.9533 -0.1610 -0.6339 -237.1498 -0.7770 -2280.1045 -1976.1221 -1507.2078 -0.1689 -23.0028 0.0543</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-0.790564"
                                 y3="2.220814"
                                 z3="-1.47134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.789748"
                                 y3="2.219196"
                                 z3="1.473377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.462534"
                                 y3="-3.740166"
                                 z3="0.739921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="1.463689"
                                 y3="-3.738804"
                                 z3="-0.745355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.298879"
                                 y3="0.682577"
                                 z3="-0.393838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.298637"
                                 y3="0.682444"
                                 z3="0.393984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000001"
                                 y3="-0.048036"
                                 z3="-0.000428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.093238"
                                 y3="-0.212302"
                                 z3="-1.419402">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
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                                 y3="-0.213501"
                                 z3="1.418505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000218"
                                 y3="-1.447551"
                                 z3="-0.001323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.355452"
                                 y3="-1.597612"
                                 z3="-0.80292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.355876"
                                 y3="-1.597918"
                                 z3="0.800241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.162982"
                                 y3="1.149209"
                                 z3="0.785377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.16273"
                                 y3="1.150809"
                                 z3="-0.784536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.275949"
                                 y3="-2.160037"
                                 z3="-0.16504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.276602"
                                 y3="-2.159843"
                                 z3="0.161531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.331101"
                                 y3="0.437838"
                                 z3="-2.005648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.330723"
                                 y3="0.436247"
                                 z3="2.005787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.660817"
                                 y3="-2.213448"
                                 z3="-0.93044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.661418"
                                 y3="-2.213511"
                                 z3="0.927111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.147875"
                                 y3="0.406348"
                                 z3="1.99481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.147628"
                                 y3="0.40979"
                                 z3="-1.995094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.063865"
                                 y3="2.237317"
                                 z3="0.670131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.063668"
                                 y3="2.238701"
                                 z3="-0.6676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.528992"
                                 y3="-0.212495"
                                 z3="-2.097555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.528805"
                                 y3="-0.213834"
                                 z3="2.0970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.700704"
                                 y3="-1.56009"
                                 z3="-1.555646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.701018"
                                 y3="-1.560649"
                                 z3="1.553313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.009019"
                                 y3="0.745273"
                                 z3="3.060438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.008811"
                                 y3="0.750303"
                                 z3="-3.060184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.920409"
                                 y3="2.579868"
                                 z3="1.737907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.92026"
                                 y3="2.582837"
                                 z3="-1.734824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.899839"
                                 y3="1.834534"
                                 z3="2.938835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.899676"
                                 y3="1.839339"
                                 z3="-2.936894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.376601"
                                 y3="-0.351222"
                                 z3="-2.263539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.376437"
                                 y3="-0.353734"
                                 z3="2.262361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.197843"
                                 y3="1.442379"
                                 z3="-2.419617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.197072"
                                 y3="1.440173"
                                 z3="2.421116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.800099"
                                 y3="-3.212692"
                                 z3="-0.506386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.801068"
                                 y3="-3.212151"
                                 z3="0.501757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.457017"
                                 y3="-0.433795"
                                 z3="2.11332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.456729"
                                 y3="-0.430137"
                                 z3="-2.114892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.067848"
                                 y3="2.839306"
                                 z3="-0.242962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.067653"
                                 y3="2.83929"
                                 z3="0.246416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.384492"
                                 y3="0.277753"
                                 z3="-2.575402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.384078"
                                 y3="0.276036"
                                 z3="2.575639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.680137"
                                 y3="-2.044131"
                                 z3="-1.63944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.680594"
                                 y3="-2.044491"
                                 z3="1.636594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.978661"
                                 y3="0.159783"
                                 z3="3.986113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.978453"
                                 y3="0.166231"
                                 z3="-3.986754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.59884"
                                 y3="3.434011"
                                 z3="1.633327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.598736"
                                 y3="3.436781"
                                 z3="-1.628921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.562945"
                                 y3="2.103113"
                                 z3="3.768713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.562818"
                                 y3="2.109151"
                                 z3="-3.766344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                        </bondArray>
                        <formula concise="C30H20Cl4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">502.1329999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H20Cl4/c31-26-21-15-7-9-17-23(21)29(33,19-11-3-1-4-12-19)28-25(26)27(32)22-16-8-10-18-24(22)30(28,34)20-13-5-2-6-14-20/h1-18,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,28,25,26,21,23,22,24,19,20,17,18,13,14,11,12,8,9,10,15,16,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.3,28.3/rA:54ClClClClCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s7;s8;s9;s5;s6;s3s10s11;s4s10s12;s8;s9;s11;s12;s13;s14;s13;s14;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s29s31;s30s32;s8;s9;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1452513 0.0989971 0.0838578</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= 395 395 397 397 397 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 33930 NPrTT= 169260 LenC2= 28353 LenP2D= 84006.</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= 412 RedAO= T EigKep= 5.14D-04 NBF= 412</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412</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= 397 397 397 397 397 MxSgAt= 54 MxSgA2= 54.</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">-2992.78922769325</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2992.78329151416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005936179087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2992.99961564968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216324135517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2992.44169426266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.557921387016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.33427878175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.892584519089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.35626017180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021981390050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.37629094495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020030773151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.37935985576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003068910805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.37952345718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163601418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.37959118912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067731949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.37960033144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009142311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.38028387595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000683544517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.38033281476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048938807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.38033175358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001061182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.38033298798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001234404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.38033300564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.38033301233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.38033301278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.38033301299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.38033301317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</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">-2993.38033301</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.984173499097e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.604199281912e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.569522348765e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      532834 IEndB=      532834 NGot=   402653184 MDV=   402307147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402307147 LenY=   402136962</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.98910775e-06 3.39061564e-01 2.57607894e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002982683 0.032054919 -0.030684926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002985224 0.032016483 0.030730693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018684262 -0.046730428 0.024794428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018695498 -0.046692616 -0.024853188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005813843 -0.019838076 0.002378759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005824286 -0.019833121 -0.002407973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004240 0.010419206 0.000005689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007128920 -0.005146200 -0.008146475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007128560 -0.005158306 0.008138639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001692 -0.014908331 -0.000011037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022036659 0.002246567 -0.008555584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022035392 0.002239597 0.008556618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001922508 -0.000324866 -0.000695362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001919321 -0.000324529 0.000693124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014749283 0.029152691 -0.012211949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014754334 0.029133088 0.012249428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011369508 0.012468973 0.000621593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011372250 0.012467628 -0.000603878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023005394 -0.014329294 0.010676774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023002012 -0.014321380 -0.010695861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002148345 -0.008013581 -0.000326301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002149880 -0.008017389 0.000313476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005594669 0.005454871 -0.003249817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005591870 0.005456477 0.003258518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018082515 -0.008570108 -0.002287685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018085362 -0.008568606 0.002277551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019062200 0.012195489 -0.011150387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019058535 0.012186060 0.011167354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001643780 -0.005419610 0.006631524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001646946 -0.005410090 -0.006639800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003603544 0.007468347 -0.001953344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003600724 0.007469246 0.001965562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005393782 0.002178949 0.009123384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005393453 0.002192389 -0.009119185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001248892 0.004248741 0.010257638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001247905 0.004261725 -0.010254682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000937419 0.002454280 -0.002417381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000937164 0.002451403 0.002420683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001210680 -0.001563610 0.001541169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001211572 -0.001561123 -0.001543854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001942373 -0.001195702 0.000169285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001943766 -0.001193708 -0.000167052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003197759 0.000108675 -0.001965690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003198154 0.000102863 0.001965264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002040417 0.004471073 -0.001656035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002038967 0.004469511 0.001661849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002374663 -0.004126922 0.000339677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002375677 -0.004125838 -0.000344931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000384237 -0.002912166 0.003702124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385448 -0.002907557 -0.003706360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002253049 0.004269636 -0.000154723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002251642 0.004269854 0.000160135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002848627 0.001638991 0.004242872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002848450 0.001645423 -0.004240346</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046730428</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011397376</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">-2993.42131523075</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42127669207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038538680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42127968797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002995906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42128464629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004958322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42172640941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000441763117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42175468153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028272123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42173125522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023426315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42175528125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024026029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42175647974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001198492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42175648491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42175648544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42175648548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42175648543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42175648550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</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">-2993.42175649</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.982079645160e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.583952976967e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.469522239323e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      532834 IEndB=      532834 NGot=   402653184 MDV=   402307147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402307147 LenY=   402136962</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="412">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412</array>
                     <array dataType="xsd:string" dictRef="x:label" size="412">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="412">-100.707047 -100.707046 -100.686746 -100.686741 -9.999741 -9.999722 -9.970086 -9.970074 -9.957084 -9.954012 -9.943442 -9.943440 -9.938416 -9.938413 -9.925129 -9.925123 -9.921395 -9.921393 -9.918693 -9.918690 -9.917552 -9.917551 -9.916351 -9.916349 -9.908065 -9.908060 -9.907720 -9.907715 -9.907244 -9.907241 -9.907068 -9.907066 -9.905848 -9.905844 -9.185987 -9.185985 -9.165773 -9.165765 -7.011750 -7.011748 -6.998108 -6.998107 -6.997623 -6.997612 -6.991318 -6.991311 -6.978107 -6.978099 -6.977801 -6.977788 -0.847718 -0.816047 -0.805525 -0.786934 -0.775583 -0.771922 -0.768737 -0.755003 -0.743613 -0.716335 -0.696711 -0.696266 -0.691033 -0.686350 -0.685835 -0.675521 -0.675468 -0.654024 -0.628553 -0.609614 -0.584808 -0.567676 -0.563435 -0.555329 -0.547805 -0.543865 -0.524736 -0.515985 -0.515388 -0.485954 -0.479814 -0.471691 -0.466836 -0.456979 -0.445515 -0.441884 -0.431275 -0.423994 -0.413787 -0.409715 -0.408096 -0.407870 -0.407857 -0.401007 -0.392559 -0.387229 -0.386589 -0.381916 -0.377916 -0.375493 -0.374318 -0.368113 -0.367907 -0.356396 -0.342787 -0.338297 -0.336192 -0.326651 -0.323432 -0.321826 -0.316106 -0.310144 -0.307485 -0.303557 -0.302531 -0.301137 -0.300753 -0.295976 -0.295698 -0.277909 -0.270172 -0.270140 -0.263596 -0.259541 -0.258419 -0.256427 -0.245871 -0.241007 -0.225101 -0.224266 -0.224059 -0.217044 -0.189373 -0.177325 -0.122519 -0.101016 -0.078604 -0.062988 -0.049859 -0.040435 -0.039342 -0.029435 -0.028310 -0.012460 -0.012278 -0.011296 0.033665 0.043376 0.060497 0.080179 0.088878 0.093876 0.095021 0.101027 0.101246 0.112114 0.118051 0.118270 0.121241 0.123971 0.128840 0.133253 0.136290 0.137139 0.139870 0.143927 0.144012 0.148555 0.158639 0.161302 0.165898 0.172020 0.177006 0.177526 0.183785 0.189286 0.190160 0.198072 0.198258 0.203313 0.206967 0.212547 0.214645 0.218322 0.228168 0.231529 0.236683 0.241223 0.241722 0.251405 0.251524 0.256527 0.256877 0.265213 0.271505 0.274816 0.276842 0.277958 0.291359 0.292414 0.297425 0.298384 0.303293 0.307567 0.312861 0.317177 0.320439 0.323133 0.330720 0.333692 0.337317 0.339905 0.341106 0.342055 0.353322 0.353777 0.356723 0.358988 0.364461 0.365251 0.369303 0.371347 0.373363 0.375004 0.382030 0.383449 0.393507 0.396417 0.401250 0.403067 0.403986 0.404496 0.406781 0.406962 0.414189 0.415592 0.416918 0.419261 0.426019 0.431165 0.436131 0.436794 0.440774 0.447378 0.457105 0.458806 0.466970 0.467331 0.468374 0.474506 0.478598 0.485796 0.497214 0.498561 0.512596 0.514139 0.529621 0.536094 0.537904 0.545239 0.546197 0.554151 0.559189 0.564384 0.568050 0.582661 0.583053 0.588419 0.588780 0.592949 0.597485 0.607948 0.612293 0.617571 0.622335 0.627202 0.629284 0.635628 0.640076 0.640116 0.644160 0.654806 0.663140 0.669863 0.671657 0.687681 0.688921 0.699131 0.705015 0.706541 0.719356 0.720489 0.723514 0.726715 0.736335 0.750553 0.767547 0.768217 0.773805 0.788443 0.813561 0.827600 0.836163 0.840347 0.874193 0.882295 0.887924 0.888456 0.898531 0.904047 0.910338 0.916342 0.922713 0.934147 0.941137 0.945809 0.964304 0.964961 0.978241 0.986838 0.987852 0.998596 1.000092 1.016418 1.016674 1.031082 1.038611 1.047007 1.051123 1.077865 1.085607 1.095050 1.099029 1.116845 1.131194 1.142898 1.151481 1.159688 1.165969 1.185123 1.193624 1.207207 1.210561 1.216833 1.228144 1.243853 1.259717 1.286216 1.292551 1.303390 1.342756 1.345708 1.357868 1.399113 1.411039 1.413267 1.415353 1.438630 1.516138 1.529715 1.536920 1.549846 5.860728 5.903501 5.906664 5.914715 5.931091 5.931257 5.963167 5.963981 5.995816 6.000986 6.010512 6.066281 8.829552 8.840339 8.870049 8.884818 22.271725 22.376200 22.382577 22.413634 22.475417 22.518102 22.533522 22.543855 22.558105 22.561943 22.564655 22.582708 22.614068 22.639522 22.642216 22.651690 22.662486 22.674401 22.682534 22.685380 22.692388 22.723638 22.737866 22.742218 22.750076 22.757800 22.781849 22.787536 22.794916 22.796553 217.728597 217.734641 217.775456 217.798610</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="412">137.016826 137.016827 137.016828 137.016829 15.958470 15.960724 15.953283 15.954674 15.952904 15.953798 15.955742 15.955880 15.952959 15.953259 15.953771 15.954453 15.955457 15.955680 15.954483 15.954827 15.954160 15.954255 15.955747 15.955844 15.955623 15.955829 15.953583 15.953945 15.955598 15.955626 15.955493 15.955611 15.954188 15.954195 21.398299 21.398321 21.398040 21.398080 20.479295 20.479326 20.497403 20.497414 20.497527 20.497761 20.479740 20.479742 20.496247 20.496336 20.496858 20.497074 1.556317 1.612486 2.054516 2.005124 1.626924 1.988379 1.597906 2.064958 2.548831 2.161240 2.114776 2.086620 1.648968 1.764655 1.604196 1.628474 1.636523 1.969202 1.939760 1.565589 1.547424 1.639731 1.477029 1.498120 1.474851 1.501570 1.514739 1.653539 1.579652 1.139681 1.036063 1.175691 1.222255 1.417887 1.420399 1.163626 1.446556 1.426744 1.429820 1.237145 1.528791 1.398360 1.370996 1.299665 1.307546 1.225677 1.254328 1.720492 1.609264 1.272402 1.204565 1.472699 1.434783 1.695892 1.720757 1.364297 1.419079 1.145069 1.489831 1.030502 1.397042 1.550656 1.419474 1.492570 1.521270 1.442879 1.567753 1.223400 1.281952 2.296243 2.128729 2.165498 2.034502 2.230361 2.257486 1.596805 1.789826 2.139070 1.169939 1.235662 1.284876 1.537115 1.430551 1.498368 1.646483 1.406182 1.872348 2.151872 1.700446 1.616998 1.436104 1.674782 1.965904 2.481260 1.911989 2.085027 1.759967 1.583604 1.755666 1.398176 1.442842 1.434305 1.251162 1.505844 1.318747 1.379974 1.297061 1.354057 1.253518 1.450412 1.249477 1.178621 1.205339 1.302131 1.242102 1.393391 1.449785 1.695153 1.620247 1.298995 1.624063 1.476107 1.467045 1.768111 1.680570 1.198532 1.732549 1.790071 1.342655 1.768445 1.332265 1.211459 1.223307 1.331272 1.496803 1.630985 1.208297 1.348197 1.407197 1.245721 1.349250 1.305670 1.435115 1.324810 1.612010 1.537424 1.444293 1.510069 1.502990 1.529870 1.760715 1.535456 1.435462 1.561363 1.633460 1.669037 1.552568 1.655215 1.571921 1.873894 1.364911 1.730113 1.793324 1.658652 1.863618 1.997424 1.618342 1.736295 1.759775 1.720220 1.540235 1.610951 1.634445 1.666984 1.601016 1.917594 1.784792 1.928156 2.036760 1.804223 1.803350 2.194660 1.898818 2.157731 1.636117 1.977553 1.656966 1.862074 1.944918 1.991036 1.894096 1.899443 2.272095 2.280586 2.147137 2.070131 2.309390 2.013509 2.344236 2.214914 2.231712 2.070837 2.312153 1.940369 2.054246 2.096254 1.787446 2.238482 2.371777 2.252225 1.948657 2.493830 2.917684 2.170790 2.393433 2.373401 2.033374 2.363631 2.290234 2.786885 2.398706 2.345051 2.017254 2.896583 3.205260 1.912642 1.890953 2.277945 2.465319 2.811746 2.216337 2.617843 2.815658 2.503074 1.822411 2.362142 2.439578 2.616579 2.417988 2.453744 2.809592 2.809791 2.484976 2.279217 2.613126 2.662908 2.788292 2.492498 2.507161 2.673383 2.768469 2.651594 2.867400 2.903386 2.821353 2.899186 2.807139 2.840528 2.820982 2.820689 2.929133 2.917455 2.917473 2.978114 2.934837 2.887227 2.958249 3.002653 2.941224 3.035465 3.022212 3.066823 3.000038 2.837203 3.063915 3.038063 3.078582 3.132276 3.132851 3.106108 3.278731 3.004311 3.073388 3.039084 3.192462 2.670782 2.736254 2.965469 2.870639 2.920734 3.070569 2.842697 3.146758 2.825803 2.655350 3.255041 3.371702 2.837653 2.793146 3.674254 3.205717 3.244954 3.695047 3.336802 3.166482 3.184434 2.959614 2.940766 3.036173 3.176190 2.970989 2.956943 16.522619 16.521188 16.523283 16.581501 16.514051 16.574867 16.573046 16.571632 16.510979 16.506341 16.509694 16.505578 34.852150 34.848295 34.882418 34.902780 57.409658 57.406081 57.407739 57.406148 57.406371 57.405392 57.394184 57.393400 57.406926 57.406549 57.408493 57.409628 57.403731 57.398786 57.408650 57.403356 57.405879 57.402266 57.395368 57.396140 57.399559 57.409156 57.390197 57.399301 57.398523 57.393324 57.383985 57.402153 57.389122 57.386355 561.923740 561.929773 561.996613 562.022591</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.982079645160D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21777.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T19:25:06.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="412">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="412">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="412">0.74383 1.22402 0.97479 1.00947 1.08466 0.92351 1.80081 1.79079 1.79702 0.22731 0.22844 0.22779 0.90019 0.77016 0.85117 0.88346 0.67655 0.80966 0.74383 1.22402 0.97479 1.00947 1.08466 0.92351 1.80080 1.79082 1.79699 0.22731 0.22843 0.22779 0.90015 0.77050 0.85086 0.88338 0.67707 0.80921 0.74381 1.22404 0.97464 1.00904 1.08883 0.91640 1.80388 1.78658 1.79874 0.22690 0.22817 0.22753 0.94177 0.72286 0.87397 0.91672 0.59704 0.86546 0.74381 1.22404 0.97464 1.00904 1.08883 0.91640 1.80387 1.78660 1.79872 0.22690 0.22817 0.22753 0.94176 0.72310 0.87374 0.91670 0.59745 0.86506 1.17443 0.81352 0.70001 0.93757 0.88837 0.79358 0.86553 0.16078 0.20657 0.11825 1.17443 0.81352 0.70001 0.93756 0.88834 0.79382 0.86532 0.16074 0.20659 0.11825 1.17432 0.81347 0.74499 0.32218 0.86815 0.91497 0.80025 -0.06439 -0.21703 0.08469 1.17427 0.81385 0.72024 0.63137 0.90123 0.85820 0.88480 0.10650 0.01901 0.17475 1.17427 0.81385 0.72024 0.63137 0.90122 0.85817 0.88483 0.10648 0.01902 0.17474 1.17427 0.81363 0.74359 0.44806 0.89351 0.93102 0.81084 -0.29090 -0.19103 0.19807 1.17432 0.81373 0.75159 0.35654 0.90940 0.88256 0.81688 -0.14497 -0.23435 0.01614 1.17432 0.81373 0.75159 0.35654 0.90941 0.88248 0.81696 -0.14498 -0.23383 0.01562 1.17435 0.81375 0.75069 0.37981 0.82359 0.90543 0.87298 0.02486 -0.12970 -0.18324 1.17435 0.81375 0.75070 0.37981 0.82357 0.90535 0.87308 0.02491 -0.12947 -0.18356 1.17422 0.81369 0.71658 0.89608 0.94258 0.80269 0.88547 0.31779 0.01662 0.22933 1.17422 0.81369 0.71657 0.89609 0.94257 0.80277 0.88541 0.31779 0.01700 0.22896 1.17439 0.81397 0.75603 0.49666 0.90023 0.93702 0.76392 -0.04522 0.16239 0.20895 1.17439 0.81397 0.75603 0.49666 0.90024 0.93691 0.76401 -0.04523 0.16238 0.20896 1.17434 0.81398 0.75098 0.54767 0.89676 0.94262 0.79389 0.10600 0.16502 0.23616 1.17434 0.81398 0.75098 0.54767 0.89675 0.94251 0.79401 0.10601 0.16505 0.23612 1.17434 0.81391 0.75325 0.54328 0.83342 0.91411 0.88792 0.16965 0.22262 0.05451 1.17434 0.81391 0.75325 0.54329 0.83339 0.91409 0.88797 0.16964 0.22263 0.05453 1.17435 0.81396 0.75219 0.53570 0.81898 0.89869 0.91407 0.14676 0.15814 0.18270 1.17435 0.81396 0.75219 0.53571 0.81895 0.89861 0.91417 0.14680 0.15792 0.18289 1.17437 0.81411 0.75206 0.53239 0.94187 0.90138 0.78517 0.10920 0.02736 0.23643 1.17437 0.81411 0.75206 0.53239 0.94187 0.90130 0.78525 0.10916 0.02751 0.23632 1.17439 0.81407 0.75548 0.54963 0.93803 0.90694 0.76914 0.11590 -0.01123 0.19438 1.17439 0.81407 0.75548 0.54963 0.93803 0.90685 0.76924 0.11592 -0.01105 0.19417 1.17437 0.81407 0.75424 0.52340 0.81764 0.89926 0.90833 0.14584 0.05998 0.15341 1.17437 0.81407 0.75424 0.52340 0.81761 0.89919 0.90842 0.14590 0.05981 0.15351 1.17438 0.81409 0.75477 0.52229 0.82123 0.90870 0.89362 0.19239 0.15874 0.00113 1.17438 0.81409 0.75477 0.52228 0.82120 0.90866 0.89369 0.19238 0.15891 0.00096 1.17439 0.81412 0.75513 0.53236 0.82294 0.89128 0.90710 0.20174 0.03297 0.11868 1.17439 0.81412 0.75513 0.53236 0.82292 0.89125 0.90715 0.20177 0.03316 0.11845 0.49414 0.22635 0.49414 0.22635 0.51539 0.23095 0.51539 0.23095 0.51357 0.23358 0.51357 0.23358 0.52027 0.22030 0.52027 0.22031 0.51666 0.22740 0.51666 0.22740 0.51822 0.25041 0.51822 0.25041 0.51812 0.25415 0.51812 0.25415 0.51943 0.25036 0.51943 0.25036 0.51980 0.25211 0.51980 0.25211 0.51963 0.24868 0.51963 0.24868</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">0.076394 0.076395 0.053626 0.053628 -0.658602 -0.658584 0.558381 -0.284216 -0.284216 0.468937 0.658150 0.658163 0.567469 0.567504 -0.795047 -0.795061 -0.168335 -0.168327 -0.427417 -0.427419 -0.367016 -0.367034 -0.395526 -0.395544 -0.274337 -0.274341 -0.206725 -0.206726 -0.250537 -0.250530 -0.241324 -0.241319 -0.250704 -0.250703 0.279512 0.279512 0.253663 0.253662 0.252853 0.252853 0.259424 0.259420 0.255939 0.255943 0.231366 0.231367 0.227732 0.227732 0.230206 0.230206 0.228085 0.228085 0.231691 0.231692</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="412">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.76155511e-05 3.17078347e-01 2.91528064e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.8059 0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8059</scalar>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.6272576,-13.0437211,-1.5835366,0.0031438,2.5386819,-0.0070159</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C30H20Cl4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000176 0.3170783 0.0002915</array>
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               </module>
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                        id="a29"
                        x3="-3.00901878"
                        y3="0.74527327"
                        z3="3.06043849"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.00881123"
                        y3="0.75030272"
                        z3="-3.06018439"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.92040911"
                        y3="2.57986776"
                        z3="1.73790671"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.92026043"
                        y3="2.58283671"
                        z3="-1.73482415"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.89983947"
                        y3="1.83453449"
                        z3="2.93883475"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.89967603"
                        y3="1.83933867"
                        z3="-2.93689393"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.37660107"
                        y3="-0.35122203"
                        z3="-2.26353908"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.37643659"
                        y3="-0.35373414"
                        z3="2.26236064"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.19784253"
                        y3="1.44237888"
                        z3="-2.41961739"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.19707243"
                        y3="1.44017346"
                        z3="2.42111578"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.80009868"
                        y3="-3.21269179"
                        z3="-0.50638632"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.80106781"
                        y3="-3.21215064"
                        z3="0.50175683"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.45701676"
                        y3="-0.43379547"
                        z3="2.11332034"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.45672932"
                        y3="-0.43013724"
                        z3="-2.1148918"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.0678482"
                        y3="2.83930599"
                        z3="-0.24296184"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.06765268"
                        y3="2.83928978"
                        z3="0.24641619"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.38449154"
                        y3="0.27775282"
                        z3="-2.57540199"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.38407789"
                        y3="0.27603637"
                        z3="2.57563893"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.68013747"
                        y3="-2.04413088"
                        z3="-1.63943975"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.68059371"
                        y3="-2.0444914"
                        z3="1.63659382"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.97866094"
                        y3="0.15978279"
                        z3="3.98611322"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.9784533"
                        y3="0.16623063"
                        z3="-3.98675415"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.59884042"
                        y3="3.43401082"
                        z3="1.63332681"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.59873627"
                        y3="3.43678079"
                        z3="-1.62892149"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.56294526"
                        y3="2.10311327"
                        z3="3.76871323"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.5628176"
                        y3="2.10915085"
                        z3="-3.7663437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.1329999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C30H20Cl4/c31-26-21-15-7-9-17-23(21)29(33,19-11-3-1-4-12-19)28-25(26)27(32)22-16-8-10-18-24(22)30(28,34)20-13-5-2-6-14-20/h1-18,23-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,28,25,26,21,23,22,24,19,20,17,18,13,14,11,12,8,9,10,15,16,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.3,28.3/rA:54ClClClClCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s7;s8;s9;s5;s6;s3s10s11;s4s10s12;s8;s9;s11;s12;s13;s14;s13;s14;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s29s31;s30s32;s8;s9;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298891</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H20Cl4)]</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="-0.79056"
                        y3="2.22081"
                        z3="-1.47134"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.78975"
                        y3="2.2192"
                        z3="1.47338"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.46253"
                        y3="-3.74017"
                        z3="0.73992"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.46369"
                        y3="-3.7388"
                        z3="-0.74536"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.29888"
                        y3="0.68258"
                        z3="-0.39384"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29864"
                        y3="0.68244"
                        z3="0.39398"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0000"
                        y3="-0.04804"
                        z3="-0.00043"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.09324"
                        y3="-0.2123"
                        z3="-1.4194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.09315"
                        y3="-0.2135"
                        z3="1.41851"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00022"
                        y3="-1.44755"
                        z3="-0.00132"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.35545"
                        y3="-1.59761"
                        z3="-0.80292"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.35588"
                        y3="-1.59792"
                        z3="0.80024"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.16298"
                        y3="1.14921"
                        z3="0.78538"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.16273"
                        y3="1.15081"
                        z3="-0.78454"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.27595"
                        y3="-2.16004"
                        z3="-0.16504"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.2766"
                        y3="-2.15984"
                        z3="0.16153"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3311"
                        y3="0.43784"
                        z3="-2.00565"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.33072"
                        y3="0.43625"
                        z3="2.00579"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.66082"
                        y3="-2.21345"
                        z3="-0.93044"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.66142"
                        y3="-2.21351"
                        z3="0.92711"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.14787"
                        y3="0.40635"
                        z3="1.99481"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.14763"
                        y3="0.40979"
                        z3="-1.99509"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.06386"
                        y3="2.23732"
                        z3="0.67013"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.06367"
                        y3="2.2387"
                        z3="-0.6676"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.52899"
                        y3="-0.2125"
                        z3="-2.09755"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.52881"
                        y3="-0.21383"
                        z3="2.0970"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.7007"
                        y3="-1.56009"
                        z3="-1.55565"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.70102"
                        y3="-1.56065"
                        z3="1.55331"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.00902"
                        y3="0.74527"
                        z3="3.06044"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.00881"
                        y3="0.7503"
                        z3="-3.06018"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.92041"
                        y3="2.57987"
                        z3="1.73791"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.92026"
                        y3="2.58284"
                        z3="-1.73482"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.89984"
                        y3="1.83453"
                        z3="2.93884"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.89968"
                        y3="1.83934"
                        z3="-2.93689"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.3766"
                        y3="-0.35122"
                        z3="-2.26354"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.37644"
                        y3="-0.35373"
                        z3="2.26236"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.19784"
                        y3="1.44238"
                        z3="-2.41962"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.19707"
                        y3="1.44017"
                        z3="2.42112"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.8001"
                        y3="-3.21269"
                        z3="-0.50639"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.80107"
                        y3="-3.21215"
                        z3="0.50176"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.45702"
                        y3="-0.4338"
                        z3="2.11332"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.45673"
                        y3="-0.43014"
                        z3="-2.11489"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.06785"
                        y3="2.83931"
                        z3="-0.24296"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.06765"
                        y3="2.83929"
                        z3="0.24642"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.38449"
                        y3="0.27775"
                        z3="-2.5754"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.38408"
                        y3="0.27604"
                        z3="2.57564"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.68014"
                        y3="-2.04413"
                        z3="-1.63944"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.68059"
                        y3="-2.04449"
                        z3="1.63659"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.97866"
                        y3="0.15978"
                        z3="3.98611"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.97845"
                        y3="0.16623"
                        z3="-3.98675"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.59884"
                        y3="3.43401"
                        z3="1.63333"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.59874"
                        y3="3.43678"
                        z3="-1.62892"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.56295"
                        y3="2.10311"
                        z3="3.76871"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.56282"
                        y3="2.10915"
                        z3="-3.76634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
               </bondArray>
               <formula concise="C30H20Cl4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.1329999999996</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/C30H20Cl4/c31-26-21-15-7-9-17-23(21)29(33,19-11-3-1-4-12-19)28-25(26)27(32)22-16-8-10-18-24(22)30(28,34)20-13-5-2-6-14-20/h1-18,23-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,28,25,26,21,23,22,24,19,20,17,18,13,14,11,12,8,9,10,15,16,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.3,28.3/rA:54ClClClClCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s7;s8;s9;s5;s6;s3s10s11;s4s10s12;s8;s9;s11;s12;s13;s14;s13;s14;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s29s31;s30s32;s8;s9;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/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-17335.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=000298891-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">34.9688527 34.9688527 34.9688527 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000132 0.000037 0.013702 0.005742</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.252975e-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">4394.5061523782</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">944</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">134</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C30H20Cl4</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="0.746999"
                                 y3="-2.319607"
                                 z3="-1.494915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.746863"
                                 y3="-2.319696"
                                 z3="1.494587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.484126"
                                 y3="3.639805"
                                 z3="0.69975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-1.484121"
                                 y3="3.639875"
                                 z3="-0.699656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.286751"
                                 y3="-0.782161"
                                 z3="-0.431667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.286713"
                                 y3="-0.782151"
                                 z3="0.431486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000009"
                                 y3="-0.05161"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.051053"
                                 y3="0.113275"
                                 z3="-1.479347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.050891"
                                 y3="0.113237"
                                 z3="1.479305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000007"
                                 y3="1.347906"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.331353"
                                 y3="1.498136"
                                 z3="-0.869855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.331276"
                                 y3="1.498103"
                                 z3="0.869866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.184757"
                                 y3="-1.249706"
                                 z3="0.721569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.18485"
                                 y3="-1.249604"
                                 z3="-0.721671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.270986"
                                 y3="2.060304"
                                 z3="-0.20043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.270968"
                                 y3="2.060286"
                                 z3="0.200358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.271201"
                                 y3="-0.536667"
                                 z3="-2.10183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.270943"
                                 y3="-0.53671"
                                 z3="2.101961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.632556"
                                 y3="2.113856"
                                 z3="-1.034941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.632462"
                                 y3="2.113812"
                                 z3="1.035117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.205015"
                                 y3="-0.507644"
                                 z3="1.931417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.20489"
                                 y3="-0.507786"
                                 z3="-1.931668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.081713"
                                 y3="-2.337876"
                                 z3="0.579415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.082187"
                                 y3="-2.337435"
                                 z3="-0.579255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.466019"
                                 y3="0.113543"
                                 z3="-2.228165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.465747"
                                 y3="0.113495"
                                 z3="2.228462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.653676"
                                 y3="1.460753"
                                 z3="-1.690603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.653492"
                                 y3="1.460696"
                                 z3="1.690908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.096777"
                                 y3="-0.847406"
                                 z3="2.971285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.096792"
                                 y3="-0.847462"
                                 z3="-2.971443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.968939"
                                 y3="-2.681265"
                                 z3="1.621561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.969563"
                                 y3="-2.680733"
                                 z3="-1.6213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.983489"
                                 y3="-1.936723"
                                 z3="2.823068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.983876"
                                 y3="-1.936442"
                                 z3="-2.82297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.310155"
                                 y3="0.252863"
                                 z3="-2.302159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.309876"
                                 y3="0.252802"
                                 z3="2.302017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.125768"
                                 y3="-1.540913"
                                 z3="-2.512402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.125423"
                                 y3="-1.540931"
                                 z3="2.51256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.784304"
                                 y3="3.112798"
                                 z3="-0.614468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.784271"
                                 y3="3.112755"
                                 z3="0.614668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.518048"
                                 y3="0.332527"
                                 z3="2.070554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.517629"
                                 y3="0.332114"
                                 z3="-2.070989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.058992"
                                 y3="-2.939261"
                                 z3="-0.333802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.059649"
                                 y3="-2.938628"
                                 z3="0.334094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.307152"
                                 y3="-0.37652"
                                 z3="-2.731052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.306799"
                                 y3="-0.376561"
                                 z3="2.73149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.630336"
                                 y3="1.944699"
                                 z3="-1.802574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.630143"
                                 y3="1.944633"
                                 z3="1.803006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.093498"
                                 y3="-0.262524"
                                 z3="3.897836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.093337"
                                 y3="-0.262781"
                                 z3="-3.89812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.643888"
                                 y3="-3.535442"
                                 z3="1.496701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.644814"
                                 y3="-3.534643"
                                 z3="-1.496239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.670441"
                                 y3="-2.205953"
                                 z3="3.633101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.670945"
                                 y3="-2.205603"
                                 z3="-3.632928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                        </bondArray>
                        <formula concise="C30H20Cl4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">502.1329999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H20Cl4/c31-26-21-15-7-9-17-23(21)29(33,19-11-3-1-4-12-19)28-25(26)27(32)22-16-8-10-18-24(22)30(28,34)20-13-5-2-6-14-20/h1-18,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,27,28,25,26,21,23,22,24,19,20,17,18,13,14,11,12,8,9,10,15,16,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)(31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,27.3,28.3/rA:54ClClClClCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s7;s8;s9;s5;s6;s3s10s11;s4s10s12;s8;s9;s11;s12;s13;s14;s13;s14;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s29s31;s30s32;s8;s9;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1452513 0.0989971 0.0838578</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= 33930 NPrTT= 169260 LenC2= 28353 LenP2D= 84006.</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= 412 RedAO= T EigKep= 5.14D-04 NBF= 412</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412</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= 397 397 397 397 397 MxSgAt= 54 MxSgA2= 54.</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">-2992.89043921468</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2992.51414274745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.376296467227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2992.78608824828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271945500831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2992.71337515537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072713092914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.39608476928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.682709613915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.39910006235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003015293065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.41690322747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017803165118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42083553208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003932304618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42138790970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000552377614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42145355206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065642361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42146638831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012836249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42169558978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229201468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42173053710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034947319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42171361180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016925299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42173166619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018054398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42173249846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000832266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42173252072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42173252103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42173252115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42173252126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2993.42173252134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</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">-2993.42173252</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.982079735577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.583952998507e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.469522364594e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      533506 IEndB=      533506 NGot=   402653184 MDV=   402306475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402306475 LenY=   402136290</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</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= 402652228 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 3.73D-14 1.00D-09 XBig12= 1.55D+03 2.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 3.73D-14 1.00D-09 XBig12= 3.76D+02 3.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 3.73D-14 1.00D-09 XBig12= 2.16D+00 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 3.73D-14 1.00D-09 XBig12= 2.18D-03 2.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">136 vectors produced by pass 4 Test12= 3.73D-14 1.00D-09 XBig12= 5.00D-07 5.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 3.73D-14 1.00D-09 XBig12= 8.29D-11 5.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.73D-14 1.00D-09 XBig12= 2.32D-14 8.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 814 with 165 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 377.23 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">469.205 0.000 351.502 -30.355 -0.001 310.994</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">916.381 -0.001 812.056 -139.651 -0.003 675.219</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">PT30380.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T21:32:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="134">-100.70704 -100.70704 -100.68675 -100.68674 -9.99975 -9.99973 -9.97008 -9.97007 -9.95708 -9.95401 -9.94345 -9.94344 -9.93842 -9.93842 -9.92513 -9.92513 -9.92140 -9.92139 -9.91869 -9.91869 -9.91755 -9.91755 -9.91635 -9.91635 -9.90806 -9.90806 -9.90772 -9.90771 -9.90724 -9.90724 -9.90707 -9.90706 -9.90585 -9.90584 -9.18598 -9.18598 -9.16577 -9.16576 -7.01175 -7.01174 -6.99810 -6.99810 -6.99762 -6.99761 -6.99132 -6.99131 -6.97811 -6.97810 -6.97780 -6.97779 -0.84772 -0.81605 -0.80552 -0.78693 -0.77558 -0.77192 -0.76873 -0.75500 -0.74361 -0.71634 -0.69671 -0.69627 -0.69103 -0.68635 -0.68584 -0.67552 -0.67547 -0.65403 -0.62855 -0.60961 -0.58481 -0.56768 -0.56344 -0.55533 -0.54780 -0.54386 -0.52474 -0.51598 -0.51539 -0.48595 -0.47981 -0.47169 -0.46684 -0.45698 -0.44551 -0.44188 -0.43128 -0.42399 -0.41379 -0.40972 -0.40810 -0.40787 -0.40786 -0.40101 -0.39256 -0.38723 -0.38659 -0.38192 -0.37791 -0.37549 -0.37432 -0.36811 -0.36791 -0.35640 -0.34279 -0.33830 -0.33619 -0.32665 -0.32343 -0.32183 -0.31611 -0.31014 -0.30748 -0.30356 -0.30253 -0.30114 -0.30075 -0.29598 -0.29570 -0.27790 -0.27017 -0.27014 -0.26360 -0.25954 -0.25842 -0.25643 -0.24587 -0.24101 -0.22510 -0.22427 -0.22406 -0.21704 -0.18937 -0.17732</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="278">-0.12252 -0.10102 -0.07861 -0.06299 -0.04986 -0.04044 -0.03934 -0.02944 -0.02831 -0.01246 -0.01228 -0.01130 0.03367 0.04338 0.06050 0.08018 0.08888 0.09388 0.09502 0.10102 0.10124 0.11212 0.11805 0.11827 0.12124 0.12397 0.12884 0.13325 0.13629 0.13714 0.13987 0.14393 0.14401 0.14856 0.15864 0.16130 0.16590 0.17201 0.17701 0.17753 0.18378 0.18928 0.19016 0.19808 0.19826 0.20331 0.20697 0.21255 0.21464 0.21832 0.22817 0.23154 0.23667 0.24122 0.24172 0.25141 0.25153 0.25652 0.25687 0.26522 0.27152 0.27482 0.27685 0.27796 0.29136 0.29241 0.29742 0.29839 0.30331 0.30757 0.31286 0.31718 0.32044 0.32313 0.33072 0.33369 0.33732 0.33991 0.34110 0.34206 0.35333 0.35377 0.35673 0.35899 0.36446 0.36525 0.36930 0.37135 0.37336 0.37500 0.38203 0.38345 0.39352 0.39642 0.40125 0.40307 0.40400 0.40450 0.40679 0.40696 0.41420 0.41560 0.41692 0.41926 0.42603 0.43116 0.43613 0.43680 0.44078 0.44738 0.45711 0.45882 0.46698 0.46733 0.46837 0.47450 0.47861 0.48580 0.49721 0.49856 0.51259 0.51415 0.52961 0.53610 0.53790 0.54524 0.54619 0.55415 0.55919 0.56439 0.56804 0.58266 0.58306 0.58842 0.58879 0.59295 0.59749 0.60795 0.61229 0.61757 0.62233 0.62721 0.62930 0.63564 0.64008 0.64013 0.64416 0.65480 0.66314 0.66987 0.67168 0.68769 0.68892 0.69913 0.70502 0.70653 0.71935 0.72049 0.72352 0.72671 0.73632 0.75056 0.76756 0.76821 0.77382 0.78844 0.81357 0.82760 0.83616 0.84034 0.87420 0.88230 0.88792 0.88846 0.89852 0.90405 0.91034 0.91634 0.92271 0.93415 0.94113 0.94581 0.96432 0.96496 0.97824 0.98682 0.98785 0.99860 1.00010 1.01642 1.01667 1.03108 1.03861 1.04702 1.05113 1.07786 1.08561 1.09505 1.09903 1.11683 1.13119 1.14290 1.15148 1.15969 1.16596 1.18511 1.19363 1.20720 1.21056 1.21683 1.22815 1.24385 1.25972 1.28621 1.29255 1.30339 1.34276 1.34571 1.35787 1.39910 1.41104 1.41327 1.41536 1.43863 1.51613 1.52971 1.53693 1.54985 5.86074 5.90350 5.90667 5.91472 5.93108 5.93126 5.96316 5.96398 5.99582 6.00099 6.01052 6.06629 8.82955 8.84034 8.87005 8.88482 22.27172 22.37620 22.38258 22.41363 22.47542 22.51810 22.53352 22.54385 22.55811 22.56195 22.56466 22.58271 22.61407 22.63952 22.64221 22.65169 22.66249 22.67440 22.68253 22.68538 22.69239 22.72364 22.73787 22.74222 22.75007 22.75780 22.78185 22.78754 22.79492 22.79655 217.72860 217.73464 217.77546 217.79862</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.001306 -0.001322 -0.017357 -0.017353 -0.500705 -0.500680 0.423687 -0.278911 -0.278905 0.453215 0.651089 0.651086 0.527270 0.527262 -0.672921 -0.672941 -0.217060 -0.217106 -0.431158 -0.431157 -0.363627 -0.363617 -0.368161 -0.368089 -0.256784 -0.256783 -0.205633 -0.205632 -0.240632 -0.240639 -0.240245 -0.240263 -0.246622 -0.246615 0.277023 0.277021 0.259841 0.259859 0.258442 0.258444 0.246606 0.246590 0.244838 0.244823 0.228746 0.228744 0.226281 0.226280 0.227751 0.227752 0.225608 0.225610 0.229178 0.229178</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.001306 -0.001322 -0.017357 -0.017353 -0.500705 -0.500680 0.423687 -0.001888 -0.001884 0.453215 0.651089 0.651086 0.527270 0.527262 -0.672921 -0.672941 0.042781 0.042753 -0.172716 -0.172713 -0.117022 -0.117027 -0.123323 -0.123265 -0.028038 -0.028038 0.020648 0.020648 -0.012881 -0.012887 -0.014636 -0.014654 -0.017444 -0.017437</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">-6.01088980e-05 -3.17053309e-01 8.53731976e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.69205437e+02 3.01613084e-04 3.51501974e+02 -3.03550048e+01 -7.31748796e-04 3.10994262e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.4515 -3.7460 0.0019 0.0022 0.0024 7.4957 22.0685 30.9097 40.1530</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">21.9722 30.8986 40.1253 49.3671 50.1957 55.2401 60.7824 76.4214 90.7225 112.1756 127.1374 127.8299 145.4096 164.2138 177.0260 181.2671 189.8323 198.6919 210.2061 219.3731 219.7784 243.1828 246.7579 261.1975 268.5530 295.7341 313.6178 320.7234 341.2844 378.6304 389.2201 404.1603 404.5158 415.4142 423.2185 443.7960 456.1864 492.3185 505.4918 519.2236 538.0860 541.8434 570.8058 572.4265 599.4349 613.3242 613.3910 614.7076 620.5199 626.5118 660.1532 690.1283 698.1244 700.1812 721.7434 725.6246 739.6900 743.2205 769.8365 771.3399 788.1669 793.7147 812.7011 828.5837 828.8726 848.2629 848.3215 861.3582 881.1139 904.3474 922.9923 924.8385 925.7845 931.5709 974.2375 974.3486 977.3815 977.4596 982.8051 985.9601 989.7663 989.8282 992.9260 992.9997 995.3396 995.4348 1012.9008 1018.5066 1028.6168 1035.5778 1064.4593 1064.8809 1089.7039 1089.8968 1113.2367 1154.6783 1158.5180 1163.7919 1165.8955 1172.9165 1173.3545 1177.7835 1185.7664 1186.9861 1196.6502 1196.8310 1251.4867 1261.2298 1270.1955 1275.4251 1294.1148 1307.3284 1308.2760 1317.4460 1317.8817 1364.0174 1368.4620 1376.5480 1376.7330 1418.5420 1422.0894 1432.0050 1432.0087 1468.5581 1476.7271 1476.8869 1552.3959 1567.1743 1581.4892 1585.2776 1587.3469 1588.4241 1607.6360 1607.7030 1645.9490 1648.2136 2902.9070 2903.3637 3125.4088 3125.4143 3130.3273 3130.3406 3135.5132 3135.5309 3143.0617 3143.0809 3150.6735 3150.7091 3159.7911 3159.8087 3161.8736 3161.9019 3169.5162 3169.5253 3171.0271 3171.2037</array>
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   </module>
</module>
