<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020854</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="1.6964"
                        y3="-0.7068"
                        z3="-1.5632"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.1675"
                        y3="-3.0628"
                        z3="0.6797"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.4645"
                        y3="-1.0190"
                        z3="-0.0526"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.6444"
                        y3="-0.0863"
                        z3="0.1699"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.3515"
                        y3="2.4469"
                        z3="0.7284"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.6064"
                        y3="-0.4326"
                        z3="-1.5985"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4646"
                        y3="0.1248"
                        z3="0.6718"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5873"
                        y3="1.2374"
                        z3="0.0700"/>
                  <atom elementType="C" id="a9" x3="0.9212" y3="1.1243" z3="0.3960"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6115"
                        y3="-0.2910"
                        z3="0.2185"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7994"
                        y3="0.2332"
                        z3="-0.1553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7904"
                        y3="-1.2614"
                        z3="0.4664"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.0010"
                        y3="1.3396"
                        z3="-1.4075"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6814"
                        y3="-1.3447"
                        z3="0.9169"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2820"
                        y3="0.5165"
                        z3="-1.5748"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1323"
                        y3="-0.2052"
                        z3="0.7629"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7069"
                        y3="2.2744"
                        z3="-0.2609"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.7006"
                        y3="0.3113"
                        z3="2.1857"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.1365"
                        y3="2.3416"
                        z3="0.2570"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.8174"
                        y3="1.0077"
                        z3="0.0982"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.7454"
                        y3="1.3833"
                        z3="0.2506"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.1894"
                        y3="-0.0124"
                        z3="2.3014"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.9555"
                        y3="-1.4691"
                        z3="0.5227"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.8370"
                        y3="-1.0970"
                        z3="-0.4337"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.2030"
                        y3="1.2227"
                        z3="-0.1098"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.9319"
                        y3="0.9256"
                        z3="-0.6468"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.0653"
                        y3="-1.5539"
                        z3="-0.2177"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.6128"
                        y3="-0.3614"
                        z3="-0.8837"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.3347"
                        y3="-2.4207"
                        z3="0.1603"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.0268"
                        y3="-1.1652"
                        z3="-1.9518"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.9011"
                        y3="2.1898"
                        z3="0.5227"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.9546"
                        y3="1.3303"
                        z3="1.4749"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.8555"
                        y3="-1.5612"
                        z3="-0.5865"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.3698"
                        y3="-2.0169"
                        z3="1.0167"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.2455"
                        y3="1.0036"
                        z3="-2.1170"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.2000"
                        y3="2.3900"
                        z3="-1.6548"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.7215"
                        y3="-1.1954"
                        z3="1.9988"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.9961"
                        y3="1.0743"
                        z3="-2.1897"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.0673"
                        y3="-0.4150"
                        z3="-2.1113"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.2147"
                        y3="3.2312"
                        z3="-0.0455"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.7149"
                        y3="2.1717"
                        z3="-1.3522"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.0809"
                        y3="1.3057"
                        z3="2.4327"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.4231"
                        y3="-0.4223"
                        z3="2.5603"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.7792"
                        y3="0.1927"
                        z3="2.7634"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.1447"
                        y3="2.6401"
                        z3="1.3115"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.6694"
                        y3="3.1337"
                        z3="-0.2834"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.6232"
                        y3="0.8541"
                        z3="2.6521"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.8005"
                        y3="-0.8873"
                        z3="2.8353"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.2231"
                        y3="0.1326"
                        z3="2.6433"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.6626"
                        y3="-2.3753"
                        z3="1.0421"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.7953"
                        y3="1.9102"
                        z3="0.5019"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.3603"
                        y3="1.4818"
                        z3="-1.1603"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.3684"
                        y3="1.7993"
                        z3="-1.1198"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.6017"
                        y3="-2.4896"
                        z3="-0.3238"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.3991"
                        y3="-2.5786"
                        z3="-0.0451"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.7637"
                        y3="-3.2728"
                        z3="-0.2244"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.2145"
                        y3="-2.4189"
                        z3="1.2506"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.4024"
                        y3="-1.9502"
                        z3="-2.3917"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.0753"
                        y3="-1.3562"
                        z3="-2.2064"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.7613"
                        y3="-0.2310"
                        z3="-2.4502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
               </bondArray>
               <formula concise="C 24 H 30 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.16039999999964</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/C24H30Cl2O4/c1-20(2)29-13-19(28)23(30-20)10-8-16-17-6-5-14-11-15(27)7-9-21(14,3)24(17,26)18(25)12-22(16,23)4/h7,9,11,16-18H,5-6,8,10,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,18,19,17,27,13,23,15,26,12,25,20,28,8,9,14,21,24,16,7,11,10,2,1,6,5,4,3/E:(1,2)/CRV:7.3,9.3,11.3,14.3,15.3,19.3,27.1,28.1/rA:60ClClOOO1O1CCCCCCCCCCCCCC3C3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s3s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s17;s16s19;s5s11;s16;s16;s3s4;s4s21;s20;s23;s6s26s27;s24;s24;s8;s9;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20539.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=000020854.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000020854</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">35 35 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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="60">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="64">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 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">10 14 11 24 24 25 21 28 8 11 12 18 9 13 31 10 17 32 14 16 15 21 14 33 34 15 35 36 37 38 39 20 22 23 19 40 41 42 43 44 20 45 46 26 25 47 48 49 27 50 29 30 51 52 28 53 28 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.8315 1.8012 1.4216 1.4266 1.4275 1.4094 1.2307 1.2261 1.5394 1.574 1.5551 1.5435 1.5475 1.5377 1.1002 1.5846 1.54 1.0989 1.5694 1.6176 1.5372 1.5435 1.5415 1.0967 1.0997 1.5318 1.0895 1.0973 1.0929 1.0951 1.0962 1.5435 1.5516 1.5273 1.522 1.0973 1.0962 1.0929 1.0957 1.094 1.506 1.096 1.097 1.3431 1.5101 1.0929 1.0962 1.0984 1.3368 1.0848 1.5339 1.5314 1.0944 1.0934 1.4752 1.0852 1.4715 1.0838 1.0955 1.0955 1.0969 1.0953 1.0957 1.0916</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">11 24 8 8 8 11 11 12 7 7 7 9 9 13 8 8 8 10 10 17 1 1 1 9 9 14 3 3 3 7 7 15 7 7 7 14 14 33 8 8 8 15 15 35 2 2 2 10 10 12 11 11 11 13 13 38 10 10 10 20 20 22 9 9 9 19 19 40 7 7 7 42 42 43 17 17 17 20 20 45 16 16 19 5 5 11 16 16 16 47 47 48 16 16 27 3 3 3 4 4 29 4 4 4 21 21 51 20 20 28 23 23 28 6 6 26 24 24 24 55 55 56 24 24 24 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">24 25 11 12 18 12 18 18 9 13 31 13 31 31 10 17 32 17 32 32 9 14 16 14 16 16 7 15 21 15 21 21 14 33 34 33 34 34 15 35 36 35 36 36 10 12 37 12 37 37 13 38 39 38 39 39 20 22 23 22 23 23 19 40 41 40 41 41 42 43 44 43 44 44 20 45 46 45 46 46 19 26 26 11 25 25 47 48 49 48 49 49 27 50 50 4 29 30 29 30 30 21 51 52 51 52 52 28 53 53 28 54 54 26 27 27 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="128">118.6194 113.3609 103.1846 110.2154 112.535 111.078 112.1735 107.6708 114.8581 105.6843 107.5929 118.0041 104.7512 105.1344 117.7963 110.6652 102.8713 113.3896 105.3171 105.2655 109.3852 107.9352 107.2087 106.9557 108.9343 116.2968 107.3452 112.7385 110.5237 102.2688 115.6502 108.1682 115.0573 110.1669 108.5348 108.8138 108.6443 105.1503 107.1102 114.7492 109.2052 110.0629 109.7607 105.9143 114.9525 105.708 104.5229 113.548 109.0906 108.4797 106.2395 113.1358 111.1782 109.4481 110.2595 106.6037 108.3039 112.0184 114.1989 108.2424 110.0792 103.8235 111.5337 109.7919 111.0036 108.4224 109.6365 106.2837 112.6319 110.8093 112.0905 107.6059 105.8054 107.5934 110.4678 110.2706 108.6955 109.8345 111.5897 105.8833 116.7385 123.9983 119.1959 123.3582 119.5711 116.7174 113.4309 111.7585 111.081 107.0194 106.4402 106.7157 125.9477 118.0637 115.8715 113.1101 104.8275 112.7365 105.2922 112.3701 107.7726 110.714 107.6393 111.4507 108.7964 110.0585 108.0776 121.6971 121.7585 116.5361 120.5407 121.3251 118.1134 121.2214 121.2197 117.5549 111.5338 111.4773 110.3622 109.1767 107.0423 107.0502 111.0635 110.8967 112.6028 109.1023 106.9379 106.0109</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="211">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 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="211">24 24 24 11 11 11 25 25 25 24 24 24 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 13 13 13 31 31 31 7 7 7 9 9 9 31 31 31 8 8 8 17 17 17 32 32 32 8 8 8 10 10 10 32 32 32 1 1 1 9 9 9 16 16 16 1 1 1 9 9 9 14 14 14 3 3 3 7 7 7 21 21 21 3 3 7 7 15 15 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 10 10 22 22 23 23 10 10 10 20 20 20 23 23 23 10 10 20 20 22 22 9 9 9 40 40 40 41 41 41 17 17 45 45 46 46 16 16 19 19 5 5 5 11 11 11 16 16 50 50 3 3 3 4 4 4 30 30 30 3 3 3 4 4 4 29 29 29 20 20 53 53 23 23 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="211">3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="211">11 11 11 24 24 24 24 24 24 25 25 25 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 26 26 26 26 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="211">7 15 21 4 29 30 3 29 30 21 51 52 9 13 31 9 13 31 9 13 31 3 15 21 3 15 21 3 15 21 14 33 34 14 33 34 14 33 34 42 43 44 42 43 44 42 43 44 10 17 32 10 17 32 10 17 32 15 35 36 15 35 36 15 35 36 1 14 16 1 14 16 1 14 16 19 40 41 19 40 41 19 40 41 2 12 37 2 12 37 2 12 37 20 22 23 20 22 23 20 22 23 13 38 39 13 38 39 13 38 39 5 25 5 25 5 25 2 10 37 2 10 37 2 10 37 11 38 39 11 38 39 11 38 39 19 26 19 26 19 26 47 48 49 47 48 49 47 48 49 27 50 27 50 27 50 20 45 46 20 45 46 20 45 46 16 26 16 26 16 26 28 53 28 53 4 51 52 4 51 52 28 54 28 54 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 60 6 27 6 27 6 26 6 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="211">165.0909 -83.0528 38.1381 -50.2293 -164.409 78.6358 57.4169 171.3164 -71.6363 -53.5642 -172.3614 69.2934 -163.3783 -31.4976 80.4354 -44.7002 87.1804 -160.8866 75.4987 -152.6206 -40.6877 158.3019 39.4645 -77.8197 40.2257 -78.6117 164.104 -80.3299 160.8326 43.5484 50.8077 -72.625 172.743 164.5372 41.1044 -73.5276 -72.2813 164.2859 49.654 52.5472 173.1456 -66.6412 -63.2872 57.3112 177.5244 174.204 -65.1976 55.0156 46.7953 179.5182 -68.4676 -78.9253 53.7976 165.8118 164.5996 -62.6775 49.3367 11.4645 -111.0253 130.2694 141.5447 19.0549 -99.6505 -102.1865 135.3237 16.6183 69.0813 -47.5702 -174.0285 -62.4221 -179.0736 54.4681 -176.9977 66.3508 -60.1075 169.0702 48.8675 -68.3499 -56.0069 -176.2095 66.5731 58.5996 -61.603 -178.8205 55.6219 -66.2833 172.6044 173.2291 51.324 -69.7883 -64.8295 173.2653 52.153 67.0228 -173.6738 -56.0093 -51.2453 68.0581 -174.2774 -172.1375 -52.8341 64.8304 -147.7144 92.1815 -27.7385 -32.7568 -152.861 87.2191 89.7637 -30.3404 -150.2604 151.9174 -34.9504 29.7158 -157.1519 -84.2181 88.9141 176.0598 -57.0268 64.4274 -59.7918 67.1216 -171.4242 54.1837 -178.9029 -57.4487 13.7672 136.2368 -106.804 139.1305 -98.4 18.5593 -104.6775 17.7921 134.7513 55.2 -121.7873 -66.4556 116.5571 -179.3068 3.706 -55.1468 65.9473 -174.9905 64.1927 -174.7132 -55.6509 -178.8471 -57.753 61.3092 118.304 -65.8062 -3.7599 172.1299 -119.4295 56.4603 53.8432 -67.7529 176.5904 174.8479 53.2518 -62.4049 -69.5172 168.8867 53.23 -56.4502 120.6887 65.4034 -117.4576 -177.4914 -0.3524 -0.5931 178.3218 -177.5109 1.404 -143.1808 -25.0866 93.1572 43.4133 161.5075 -80.2487 0.6137 178.9238 -175.3554 2.9546 178.3413 -59.3328 59.4911 58.7832 -178.8909 -60.0669 -61.3474 60.9785 179.8024 51.0623 172.5572 -68.8389 -179.6903 -58.1955 60.4084 -64.1327 57.3621 175.966 177.7534 -2.963 -1.2154 178.0682 -177.7562 2.9602 3.8806 -175.4031</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 30876 NPrTT= 153346 LenC2= 25961 LenP2D= 78411.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 376 RedAO= T EigKep= 5.60D-04 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 360</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00096 0.00171 0.00238 0.00241 0.00271 0.00356 0.00408 0.00525 0.00628 0.00654 0.00761 0.01080 0.01206 0.01266 0.01489 0.01620 0.01666 0.01922 0.02086 0.02179 0.02224 0.02335 0.02405 0.02568 0.03006 0.03318 0.03679 0.03903 0.04007 0.04190 0.04305 0.04390 0.04544 0.04619 0.04827 0.04857 0.04932 0.05051 0.05081 0.05179 0.05196 0.05254 0.05313 0.05341 0.05370 0.05404 0.05481 0.05584 0.05647 0.05691 0.05743 0.05768 0.05782 0.05968 0.06098 0.06258 0.06372 0.06672 0.07228 0.07318 0.07422 0.07493 0.07717 0.07961 0.08094 0.08179 0.08278 0.08598 0.08967 0.09041 0.09078 0.09682 0.09873 0.10183 0.11249 0.11667 0.12043 0.12185 0.12643 0.13037 0.13899 0.14951 0.15224 0.15382 0.15646 0.15807 0.15966 0.15993 0.15999 0.16001 0.16003 0.16007 0.16034 0.16039 0.16048 0.16057 0.16178 0.16253 0.16398 0.17071 0.17834 0.19048 0.19262 0.19309 0.20195 0.21133 0.21505 0.22369 0.22626 0.23340 0.23724 0.24537 0.24816 0.25006 0.25316 0.25727 0.26276 0.26626 0.27116 0.27309 0.27463 0.27946 0.28227 0.28275 0.28489 0.28736 0.28832 0.29061 0.29149 0.29807 0.30161 0.30725 0.30763 0.33500 0.33661 0.33755 0.33845 0.33888 0.33976 0.34002 0.34016 0.34052 0.34094 0.34101 0.34112 0.34131 0.34143 0.34169 0.34177 0.34208 0.34216 0.34228 0.34289 0.34319 0.34339 0.34442 0.34512 0.34567 0.34637 0.34801 0.34938 0.35209 0.35296 0.35494 0.36324 0.37007 0.38830 0.40342 0.41844 0.46986 0.53431 0.58477 0.88564 0.90509</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.00159995D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00117700 0.00000099</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000097 0.00000070</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="403">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 R60 R61 R62 R63 R64 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 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 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 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="403">3.64245 3.61881 2.80069 2.78638 2.79097 2.76734 2.38503 2.41154 2.94102 3.01054 2.93943 2.92360 2.94282 2.96326 2.09475 2.98104 2.91549 2.10607 2.93323 3.04121 2.94691 2.90972 2.90366 2.08353 2.08157 2.93856 2.07972 2.08320 2.08402 2.08461 2.08601 2.91230 2.98275 2.88314 2.91512 2.09112 2.08806 2.08954 2.08955 2.08825 2.85963 2.09909 2.08661 2.58403 2.89352 2.08692 2.08622 2.08447 2.57302 2.06440 2.88244 2.91684 2.08908 2.09842 2.79127 2.07363 2.79148 2.07119 2.08333 2.08268 2.08157 2.08424 2.08586 2.08618 2.06151 1.96235 1.79454 1.90792 1.98963 1.88736 1.95125 1.92683 1.97835 1.86150 1.87122 2.05855 1.82540 1.85704 2.06011 1.93005 1.82931 1.97036 1.79758 1.85313 1.91398 1.88194 1.83059 1.84350 1.93855 2.05292 1.87645 1.95064 1.97112 1.80887 1.91652 1.93217 1.95703 1.93859 1.91038 1.88768 1.89933 1.86828 1.85735 1.95627 1.90793 1.92797 1.93051 1.88424 2.02635 1.82448 1.77701 2.00123 1.88214 1.94039 1.86240 1.95220 1.86639 1.95532 1.94691 1.87949 1.92207 1.91258 1.96683 1.88510 1.94447 1.82882 1.93089 1.89551 1.91989 1.92045 1.91912 1.87708 1.94410 1.92456 1.95598 1.89667 1.86549 1.87419 1.92070 1.89657 1.93398 1.92869 1.91766 1.86553 2.05264 2.13238 2.09796 2.10933 2.07287 2.10097 1.96590 1.93497 1.89885 1.90020 1.88340 1.87780 2.17584 2.02088 2.08418 1.89683 1.83902 1.94709 1.84140 1.95594 1.97632 2.01154 1.85035 1.94659 1.89447 1.88043 1.87549 2.16144 2.10099 2.02072 2.12847 2.11561 2.03909 2.12889 2.13652 2.01777 1.92166 1.92263 1.90869 1.90777 1.90098 1.90185 1.90516 1.91625 1.97322 1.89850 1.87882 1.89032 2.42346 -1.88586 0.30652 -0.97568 -2.94229 1.18952 1.12651 3.09154 -1.03342 -0.62190 -2.71776 1.52921 -2.83898 -0.54473 1.43892 -0.83688 1.45737 -2.84216 1.32870 -2.66023 -0.67658 2.71728 0.64964 -1.41512 0.70032 -1.36732 2.85111 -1.42441 2.79113 0.72638 0.95935 -1.15502 3.06890 2.90080 0.78643 -1.27283 -1.24268 2.92614 0.86688 0.84734 2.95467 -1.24173 -1.17863 0.92870 3.01548 3.00272 -1.17314 0.91364 0.83612 -3.14101 -1.15089 -1.35642 0.94964 2.93975 2.86857 -1.10856 0.88155 0.23375 -1.87564 2.31910 2.48232 0.37294 -1.71551 -1.75955 2.41424 0.32580 1.19009 -0.83354 -3.07781 -1.09787 -3.12149 0.91742 -3.08872 1.17084 -1.07343 2.92047 0.81103 -1.23900 -1.01148 -3.12091 1.11224 0.94548 -1.16396 3.06920 1.02771 -1.10460 3.00696 3.07307 0.94077 -1.23086 -1.03561 3.11527 0.94364 1.26561 -2.94630 -0.91733 -0.80074 1.27054 -2.98368 -2.92707 -0.85579 1.17317 -2.53219 1.60696 -0.44668 -0.51657 -2.66060 1.56894 1.53732 -0.60671 -2.66035 -2.91842 0.21719 1.27068 -1.87690 -0.71612 2.41948 2.96755 -1.07716 1.06332 -1.17220 1.06627 -3.07643 0.85162 3.09010 -1.05260 0.18248 2.32456 -1.85010 2.30994 -1.83117 0.27736 -1.88810 0.25397 2.36250 0.86132 -2.30201 -1.22673 1.89313 3.05698 -0.10634 -0.94716 1.18701 -3.03454 1.14686 -3.00215 -0.94052 -3.06170 -0.92753 1.13410 2.28820 -0.92681 0.11752 -3.09749 -1.91660 1.15158 0.98486 -1.12912 3.10933 3.07942 0.96543 -1.07930 -1.13931 3.02989 0.98516 -0.95553 2.20735 1.13910 -1.98120 -3.08968 0.07319 0.04732 -3.10403 -3.11656 0.01528 3.08145 -1.13025 0.89565 -0.05428 2.01721 -2.24007 -0.06574 3.08067 -3.13145 0.01497 3.14034 -1.03754 1.05223 1.13505 -3.04283 -0.95306 -1.01022 1.09509 -3.09833 1.08553 -3.11802 -1.00505 -3.06615 -0.98652 1.12645 -0.98562 1.09401 -3.07620 -3.12427 0.01626 0.02667 -3.11599 3.13246 -0.00807 -0.01376 3.12890</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">0.000114 0.000018 0.009157 0.001177</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">-6.360556e-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="64">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 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">10 14 11 24 24 25 21 28 8 11 12 18 9 13 31 10 17 32 14 16 15 21 14 33 34 15 35 36 37 38 39 20 22 23 19 40 41 42 43 44 20 45 46 26 25 47 48 49 27 50 29 30 51 52 28 53 28 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.9274 1.9148 1.4823 1.4744 1.477 1.4647 1.2621 1.2762 1.5564 1.593 1.5556 1.547 1.5574 1.5681 1.1085 1.5775 1.5428 1.1145 1.5521 1.6097 1.5594 1.5398 1.5365 1.1025 1.1015 1.5551 1.1005 1.1024 1.1028 1.1032 1.1039 1.5411 1.5783 1.5257 1.5427 1.1066 1.105 1.1058 1.1058 1.1051 1.5133 1.1108 1.1042 1.3674 1.5312 1.1044 1.104 1.1031 1.3616 1.0924 1.5253 1.5435 1.1055 1.1104 1.4771 1.0973 1.4772 1.096 1.1025 1.1021 1.1015 1.1029 1.1038 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">11 24 8 8 8 11 11 12 7 7 7 9 9 13 8 8 8 10 10 17 1 1 1 9 9 14 3 3 3 7 7 15 7 7 7 14 14 33 8 8 8 15 15 35 2 2 2 10 10 12 11 11 11 13 13 38 10 10 10 20 20 22 9 9 9 19 19 40 7 7 7 42 42 43 17 17 17 20 20 45 16 16 19 5 5 11 16 16 16 47 47 48 16 16 27 3 3 3 4 4 29 4 4 4 21 21 51 20 20 28 23 23 28 6 6 26 24 24 24 55 55 56 24 24 24 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">24 25 11 12 18 12 18 18 9 13 31 13 31 31 10 17 32 17 32 32 9 14 16 14 16 16 7 15 21 15 21 21 14 33 34 33 34 34 15 35 36 35 36 36 10 12 37 12 37 37 13 38 39 38 39 39 20 22 23 22 23 23 19 40 41 40 41 41 42 43 44 43 44 44 20 45 46 45 46 46 19 26 26 11 25 25 47 48 49 48 49 49 27 50 50 4 29 30 29 30 30 21 51 52 51 52 52 28 53 53 28 54 54 26 27 27 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="128">118.1117 112.4293 102.8128 109.3137 113.9829 108.1592 111.8056 110.3954 113.3517 106.6581 107.2042 117.9511 104.5835 106.4056 118.0415 110.5887 104.7975 112.9073 102.9893 106.1648 109.6742 107.8132 104.8843 105.6259 111.0709 117.6263 107.5261 111.7675 112.9221 103.6472 109.8092 110.6982 112.1306 111.0792 109.454 108.1611 108.8159 107.0426 106.4163 112.094 109.317 110.4674 110.603 107.9574 116.0966 104.5335 101.8325 114.652 107.8385 111.1786 106.6986 111.8628 106.947 112.0229 111.554 107.6811 110.11 109.5841 112.6853 108.0298 111.4089 104.7868 110.6259 108.6115 110.006 110.0345 109.9524 107.5479 111.3889 110.2751 112.0649 108.6707 106.886 107.3808 110.0319 108.661 110.8141 110.5128 109.8792 106.8904 117.6061 122.1836 120.1994 120.8498 118.7648 120.3845 112.6411 110.866 108.805 108.8731 107.9015 107.5862 124.6696 115.7866 119.4133 108.6911 105.3715 111.5604 105.4947 112.0547 113.2432 115.262 106.0035 111.5205 108.5336 107.7588 107.4661 123.838 120.3797 115.7801 121.9525 121.217 116.8299 121.9765 122.4123 115.6111 110.093 110.1677 109.3584 109.3092 108.9178 108.9682 109.1747 109.7988 113.0454 108.7754 107.6472 108.298</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="210">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 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="210">24 24 24 11 11 11 25 25 25 24 24 24 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 13 13 13 31 31 31 7 7 7 9 9 9 31 31 31 8 8 8 17 17 17 32 32 32 8 8 8 10 10 10 32 32 32 1 1 1 9 9 9 16 16 16 1 1 1 9 9 9 14 14 14 3 3 3 7 7 7 21 21 21 3 3 7 7 15 15 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 10 10 22 22 23 23 10 10 10 20 20 20 23 23 23 10 10 20 20 22 22 9 9 9 40 40 40 41 41 41 17 17 45 45 46 46 16 16 19 19 5 5 5 11 11 11 16 16 50 50 3 3 3 4 4 4 30 30 30 3 3 3 4 4 4 29 29 29 20 20 53 53 23 23 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="210">3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="210">11 11 11 24 24 24 24 24 24 25 25 25 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 26 26 26 26 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="210">7 15 21 4 29 30 3 29 30 21 51 52 9 13 31 9 13 31 9 13 31 3 15 21 3 15 21 3 15 21 14 33 34 14 33 34 14 33 34 42 43 44 42 43 44 42 43 44 10 17 32 10 17 32 10 17 32 15 35 36 15 35 36 15 35 36 1 14 16 1 14 16 1 14 16 19 40 41 19 40 41 19 40 41 2 12 37 2 12 37 2 12 37 20 22 23 20 22 23 20 22 23 13 38 39 13 38 39 13 38 39 5 25 5 25 5 25 2 10 37 2 10 37 2 10 37 11 38 39 11 38 39 11 38 39 19 26 19 26 19 26 47 48 49 47 48 49 47 48 49 27 50 27 50 27 50 20 45 46 20 45 46 20 45 46 16 26 16 26 16 26 28 53 28 53 4 51 52 4 51 52 28 54 28 54 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 60 6 27 6 27 6 26 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="210">138.894 -107.9941 17.6021 -55.9463 -168.6206 68.1022 64.5176 177.1103 -59.2365 -35.5538 -155.6191 87.7182 -162.661 -31.202 82.4551 -47.9286 83.5305 -162.8124 76.133 -152.408 -38.7509 155.7179 37.2368 -81.0604 40.1513 -78.3297 163.373 -81.6013 159.9177 41.6204 54.975 -66.1806 175.8326 166.2139 45.0583 -72.9284 -71.1688 167.6756 49.6888 48.5888 169.3331 -71.1053 -67.4776 53.2667 172.8283 172.0662 -67.1895 52.3721 47.8803 -179.9609 -65.9549 -77.7502 54.4087 168.4147 164.3175 -63.5236 50.4824 13.3679 -107.4975 132.8403 142.2076 21.3422 -98.32 -100.8328 138.3018 18.6396 68.1831 -47.7519 -176.3432 -62.9353 -178.8702 52.5384 -176.9925 67.0725 -61.5188 167.3148 46.4508 -71.0125 -57.943 -178.807 63.7297 54.1768 -66.6872 175.8495 58.8771 -63.2806 172.2983 176.0751 53.9174 -70.5037 -59.3319 178.5104 54.0893 72.5361 -168.7713 -52.5191 -45.8705 72.822 -170.9257 -167.7036 -49.0111 67.2411 -145.1364 92.0306 -25.6394 -29.6285 -152.4615 89.8685 88.0516 -34.7815 -152.4515 -167.186 12.4545 72.8244 -107.5351 -41.0155 138.625 170.0166 -61.7422 60.8925 -67.162 61.0791 -176.2861 48.791 177.0322 -60.333 10.488 133.2209 -105.9799 132.392 -104.8751 15.9241 -108.1436 14.5892 135.3885 49.3911 -131.8081 -70.2499 108.551 175.1732 -6.0259 -54.285 67.9962 -173.8797 65.6873 -172.0315 -53.9074 -175.4351 -53.154 64.9701 131.0139 -53.1792 6.6698 -177.5234 -109.9029 65.904 56.4505 -64.6682 178.173 176.4653 55.3467 -61.8121 -65.2538 173.6276 56.4688 -54.8095 126.3648 65.1932 -113.6325 -177.0869 4.0874 2.6873 -177.8721 -178.5422 0.8983 176.4711 -64.8615 51.2276 -3.1768 115.4906 -128.4202 -3.7529 176.522 -179.4184 0.8565 179.8071 -59.5657 60.1746 64.9028 -174.4699 -54.7297 -57.9946 62.6326 -177.6271 62.0653 -178.7676 -57.7186 -175.8034 -56.6363 64.4127 -56.6136 62.5536 -176.3975 -179.0443 0.901 1.4917 -178.563 179.5187 -0.4263 -0.7447</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="210">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.6964"
                                 y3="-0.7068"
                                 z3="-1.5632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.1675"
                                 y3="-3.0628"
                                 z3="0.6797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 x3="-3.4645"
                                 y3="-1.0190"
                                 z3="-0.0526">
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                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.6444"
                                 y3="-0.0863"
                                 z3="0.1699">
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                           <atom elementType="O"
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                                 z3="0.7284">
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                                 z3="-1.5985">
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                                 z3="0.6718">
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                                 y3="1.2374"
                                 z3="0.0700">
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                                 id="a10"
                                 x3="1.6115"
                                 y3="-0.2910"
                                 z3="0.2185">
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                                 id="a11"
                                 x3="-2.7994"
                                 y3="0.2332"
                                 z3="-0.1553">
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                           </atom>
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                                 z3="0.4664">
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                                 x3="-1.0010"
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                                 z3="-1.4075">
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                                 z3="0.9169">
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                           </atom>
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                                 id="a17"
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                                 y3="2.2744"
                                 z3="-0.2609">
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                                 id="a18"
                                 x3="-1.7006"
                                 y3="0.3113"
                                 z3="2.1857">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.1365"
                                 y3="2.3416"
                                 z3="0.2570">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.8174"
                                 y3="1.0077"
                                 z3="0.0982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.7454"
                                 y3="1.3833"
                                 z3="0.2506">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.1894"
                                 y3="-0.0124"
                                 z3="2.3014">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.9555"
                                 y3="-1.4691"
                                 z3="0.5227">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.8370"
                                 y3="-1.0970"
                                 z3="-0.4337">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.2030"
                                 y3="1.2227"
                                 z3="-0.1098">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.9319"
                                 y3="0.9256"
                                 z3="-0.6468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.0653"
                                 y3="-1.5539"
                                 z3="-0.2177">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.6128"
                                 y3="-0.3614"
                                 z3="-0.8837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.3347"
                                 y3="-2.4207"
                                 z3="0.1603">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.0268"
                                 y3="-1.1652"
                                 z3="-1.9518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.9011"
                                 y3="2.1898"
                                 z3="0.5227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.9546"
                                 y3="1.3303"
                                 z3="1.4749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.8555"
                                 y3="-1.5612"
                                 z3="-0.5865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.3698"
                                 y3="-2.0169"
                                 z3="1.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.2455"
                                 y3="1.0036"
                                 z3="-2.1170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.2000"
                                 y3="2.3900"
                                 z3="-1.6548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.7215"
                                 y3="-1.1954"
                                 z3="1.9988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.9961"
                                 y3="1.0743"
                                 z3="-2.1897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.0673"
                                 y3="-0.4150"
                                 z3="-2.1113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.2147"
                                 y3="3.2312"
                                 z3="-0.0455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.7149"
                                 y3="2.1717"
                                 z3="-1.3522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.0809"
                                 y3="1.3057"
                                 z3="2.4327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.4231"
                                 y3="-0.4223"
                                 z3="2.5603">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.7792"
                                 y3="0.1927"
                                 z3="2.7634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.1447"
                                 y3="2.6401"
                                 z3="1.3115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.6694"
                                 y3="3.1337"
                                 z3="-0.2834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.6232"
                                 y3="0.8541"
                                 z3="2.6521">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.8005"
                                 y3="-0.8873"
                                 z3="2.8353">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.2231"
                                 y3="0.1326"
                                 z3="2.6433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.6626"
                                 y3="-2.3753"
                                 z3="1.0421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.7953"
                                 y3="1.9102"
                                 z3="0.5019">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.3603"
                                 y3="1.4818"
                                 z3="-1.1603">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.3684"
                                 y3="1.7993"
                                 z3="-1.1198">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.6017"
                                 y3="-2.4896"
                                 z3="-0.3238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.3991"
                                 y3="-2.5786"
                                 z3="-0.0451">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.7637"
                                 y3="-3.2728"
                                 z3="-0.2244">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.2145"
                                 y3="-2.4189"
                                 z3="1.2506">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.4024"
                                 y3="-1.9502"
                                 z3="-2.3917">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.0753"
                                 y3="-1.3562"
                                 z3="-2.2064">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-4.7613"
                                 y3="-0.2310"
                                 z3="-2.4502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 30 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">423.16039999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H30Cl2O4/c1-20(2)29-13-19(28)23(30-20)10-8-16-17-6-5-14-11-15(27)7-9-21(14,3)24(17,26)18(25)12-22(16,23)4/h7,9,11,16-18H,5-6,8,10,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,18,19,17,27,13,23,15,26,12,25,20,28,8,9,14,21,24,16,7,11,10,2,1,6,5,4,3/E:(1,2)/CRV:7.3,9.3,11.3,14.3,15.3,19.3,27.1,28.1/rA:60ClClOOO1O1CCCCCCCCCCCCCC3C3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s3s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s17;s16s19;s5s11;s16;s16;s3s4;s4s21;s20;s23;s6s26s27;s24;s24;s8;s9;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3323581 0.0831002 0.0768759</array>
                  </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">60  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">-5.6792 1.9999 1.8002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2843</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-227.5671 -192.5427 -190.1296</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1026 31.0977 -4.1897</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.1540 10.8705 13.2835 10.1026 31.0977 -4.1897</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-375.1004 72.4330 20.2792 14.1493 41.7200 67.3940 -43.5863 27.4165 -9.7546 -7.3762</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16791.7491 -2795.1764 -1602.9144 142.0627 966.3228 98.3719 15.5850 18.3886 26.3442 -2657.5718 -2798.5226 -726.5323 -72.1053 3.2492 33.5101</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="1.835598"
                                 y3="-0.803683"
                                 z3="-1.637754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.147925"
                                 y3="-3.092208"
                                 z3="0.863618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.409517"
                                 y3="-1.163672"
                                 z3="-0.398094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.325924"
                                 y3="-0.392273"
                                 z3="0.819779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.391794"
                                 y3="2.518594"
                                 z3="-0.33225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.04757"
                                 y3="-0.336772"
                                 z3="-0.926598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.475535"
                                 y3="0.146002"
                                 z3="0.439433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.571448"
                                 y3="1.244692"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.150933"
                                 z3="0.256204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6215"
                                 y3="-0.2595"
                                 z3="0.198836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.762813"
                                 y3="0.166268"
                                 z3="-0.498772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.785099"
                                 y3="-1.239388"
                                 z3="0.285352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.877723"
                                 y3="1.250667"
                                 z3="-1.729185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.633784"
                                 y3="-1.247738"
                                 z3="0.874821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.177016"
                                 y3="0.418198"
                                 z3="-1.921788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.118873"
                                 y3="-0.183006"
                                 z3="0.784664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.753521"
                                 y3="2.266954"
                                 z3="-0.403805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.83974"
                                 y3="0.405125"
                                 z3="1.920475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.138013"
                                 y3="2.377963"
                                 z3="0.26765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.851138"
                                 y3="1.044582"
                                 z3="0.208645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.694356"
                                 y3="1.31922"
                                 z3="-0.081754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.065523"
                                 y3="-0.027872"
                                 z3="2.354409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.910004"
                                 y3="-1.465656"
                                 z3="0.546806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.880961"
                                 y3="-1.216678"
                                 z3="-0.322071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.012946"
                                 y3="1.02721"
                                 z3="0.639745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.109875"
                                 y3="0.960517"
                                 z3="-0.318947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.166697"
                                 y3="-1.515064"
                                 z3="0.025033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.866474"
                                 y3="-0.301824"
                                 z3="-0.444461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.214548"
                                 y3="-2.655321"
                                 z3="0.059538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.533839"
                                 y3="-0.77114"
                                 z3="-1.647837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.91987"
                                 y3="2.221106"
                                 z3="0.201154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.90157"
                                 y3="1.378881"
                                 z3="1.347008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.718377"
                                 y3="-1.533432"
                                 z3="-0.775166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.386575"
                                 y3="-2.007886"
                                 z3="0.796219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.053501"
                                 y3="0.819133"
                                 z3="-2.317076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.028725"
                                 y3="2.28913"
                                 z3="-2.066907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.617964"
                                 y3="-1.023944"
                                 z3="1.95459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.901083"
                                 y3="0.927814"
                                 z3="-2.579793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.963128"
                                 y3="-0.571446"
                                 z3="-2.361537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.206376"
                                 y3="3.223697"
                                 z3="-0.304815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.873182"
                                 y3="2.061715"
                                 z3="-1.48292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.201548"
                                 y3="1.438997"
                                 z3="2.071848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.627537"
                                 y3="-0.297398"
                                 z3="2.249905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.972635"
                                 y3="0.267013"
                                 z3="2.591496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.997046"
                                 y3="2.697661"
                                 z3="1.322066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.751233"
                                 y3="3.153779"
                                 z3="-0.223557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.446452"
                                 y3="0.828165"
                                 z3="2.676214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.677645"
                                 y3="-0.946897"
                                 z3="2.827415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.089713"
                                 y3="0.133913"
                                 z3="2.730737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.435055"
                                 y3="-2.387564"
                                 z3="0.890233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.96052"
                                 y3="1.459046"
                                 z3="1.65608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.822102"
                                 y3="1.556694"
                                 z3="0.093995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.617505"
                                 y3="1.860032"
                                 z3="-0.689473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.705509"
                                 y3="-2.464802"
                                 z3="-0.069678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.306636"
                                 y3="-2.78183"
                                 z3="0.141826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.823413"
                                 y3="-3.35059"
                                 z3="-0.700891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.753415"
                                 y3="-2.891529"
                                 z3="1.03162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.2291"
                                 y3="-1.461958"
                                 z3="-2.451823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.633057"
                                 y3="-0.800668"
                                 z3="-1.551731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.239867"
                                 y3="0.248235"
                                 z3="-1.953175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 30 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">423.16039999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H30Cl2O4/c1-20(2)29-13-19(28)23(30-20)10-8-16-17-6-5-14-11-15(27)7-9-21(14,3)24(17,26)18(25)12-22(16,23)4/h7,9,11,16-18H,5-6,8,10,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,18,19,17,27,13,23,15,26,12,25,20,28,8,9,14,21,24,16,7,11,10,2,1,6,5,4,3/E:(1,2)/CRV:7.3,9.3,11.3,14.3,15.3,19.3,27.1,28.1/rA:60ClClOOO1O1CCCCCCCCCCCCCC3C3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s3s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s17;s16s19;s5s11;s16;s16;s3s4;s4s21;s20;s23;s6s26s27;s24;s24;s8;s9;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3316017 0.0815800 0.0748733</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= 342 342 344 346 346 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 30876 NPrTT= 153346 LenC2= 25864 LenP2D= 78024.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 376 RedAO= T EigKep= 5.52D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 341 343 343 343 344 MxSgAt= 60 MxSgA2= 60.</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">-2151.09353864035</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2150.53330105064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.560237589702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.01735789457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.484056843925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.45967687311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.557681021462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.39200773079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.932330857678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.64950382363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257496092847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.69256085718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043057033549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.71693489984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024374042662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72207441055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005139510704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72222177991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147369365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72225418062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032400702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72226184461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007663998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72221517088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046673728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72221177695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003393937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72221692968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005152729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72221714597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72221745591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72221747090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72221747165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72221747166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.72221747162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-2151.72221747</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">2.144654068278e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.240553593044e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.434715800760e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2538978316.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      448062 IEndB=      448062 NGot=  4160749568 MDV=  1648562381</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1648562381 LenY=  1648420564</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  70876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.23435000e+00 7.86813740e-01 7.08255784e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">17 17 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002386604 -0.006285717 -0.025074445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011544766 -0.032506240 -0.004124151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003622352 -0.020713469 0.012996146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021606345 -0.015276247 0.016691243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015525678 0.034911959 0.015928104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059135930 -0.003326114 -0.041831941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002847546 0.001806310 0.019286076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005535230 0.001896778 -0.001117752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001645335 -0.002103229 -0.001572646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004737965 0.009818824 0.027477095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015367213 0.007033338 0.003754228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008536163 0.001342247 -0.007253047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001275551 0.009649348 -0.011126105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010819774 0.032011352 -0.001589465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000467973 0.010401637 -0.014559449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011691429 -0.002156082 -0.005171570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005417324 -0.001977862 0.000244893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002679226 0.002338126 0.000380723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004666918 -0.000039009 0.000128824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019884976 0.007589067 0.006501966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002549876 -0.015902265 -0.015324428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004372505 0.001082694 0.007467802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020853306 -0.003583913 0.009729794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020124276 -0.046045977 -0.011437771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002071429 0.017812921 0.003103319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009633146 -0.014873231 -0.002375140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008295265 0.009774491 -0.006656396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038163724 0.003216839 0.024335806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000276477 -0.002150252 0.008936743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000299800 0.009433160 -0.010087562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859671 0.001981636 0.005058523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003668980 -0.002353118 0.009186512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002865985 -0.001447232 -0.005319285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032924 -0.001934464 0.002442853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006732412 -0.003653656 -0.002441045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063118 0.005442613 -0.001002363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003517994 0.003988741 0.005903555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005954536 0.001219775 -0.004599527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001911961 -0.007644139 0.002429953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006338512 0.003877733 0.002169042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044766 -0.002889867 -0.005852437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002880229 0.006465166 -0.000965219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003740485 -0.005431821 0.001510230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006845865 -0.002924993 0.002862660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002565641 0.002369741 0.008869585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006020280 0.001248226 -0.002687430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004445412 0.006408202 0.001119127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001794559 -0.005715193 0.001377474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004340277 -0.000369477 -0.002273582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009483945 -0.003311955 0.005175312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002170659 0.003529702 0.002160004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174518 0.005811940 -0.012407089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003641201 0.005507347 -0.002773241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005780856 -0.005390965 -0.001621083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003984048 0.001313241 -0.003606142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002898694 -0.001710706 -0.004358948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001556776 0.002733802 0.004430397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002312716 -0.004315747 0.000525402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004717084 -0.003158844 0.001854877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002964955 0.007174825 -0.004829008</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059135930</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011359219</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75551236479</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75554498533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032620541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75554276009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002225234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75554525767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002497578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75554542823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75554544622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75554545114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75554545130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75554545131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75554545143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</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">-2151.75554545</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.142958156061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.233077711487e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.398400563777e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2538978316.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      448062 IEndB=      448062 NGot=  4160749568 MDV=  1648562381</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1648562381 LenY=  1648420564</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  70876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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>
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                        x3="-5.22910046"
                        y3="-1.46195834"
                        z3="-2.4518234"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.63305663"
                        y3="-0.80066827"
                        z3="-1.5517313"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.23986713"
                        y3="0.24823524"
                        z3="-1.95317483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.16039999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H30Cl2O4/c1-20(2)29-13-19(28)23(30-20)10-8-16-17-6-5-14-11-15(27)7-9-21(14,3)24(17,26)18(25)12-22(16,23)4/h7,9,11,16-18H,5-6,8,10,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,18,19,17,27,13,23,15,26,12,25,20,28,8,9,14,21,24,16,7,11,10,2,1,6,5,4,3/E:(1,2)/CRV:7.3,9.3,11.3,14.3,15.3,19.3,27.1,28.1/rA:60ClClOOO1O1CCCCCCCCCCCCCC3C3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s3s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s17;s16s19;s5s11;s16;s16;s3s4;s4s21;s20;s23;s6s26s27;s24;s24;s8;s9;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020854</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H30Cl2O4)]</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="1.8356"
                        y3="-0.80368"
                        z3="-1.63775"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.14793"
                        y3="-3.09221"
                        z3="0.86362"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.40952"
                        y3="-1.16367"
                        z3="-0.39809"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.32592"
                        y3="-0.39227"
                        z3="0.81978"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.39179"
                        y3="2.51859"
                        z3="-0.33225"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.04757"
                        y3="-0.33677"
                        z3="-0.9266"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47554"
                        y3="0.1460"
                        z3="0.43943"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.57145"
                        y3="1.24469"
                        z3="-0.19126"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.91731"
                        y3="1.15093"
                        z3="0.2562"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6215"
                        y3="-0.2595"
                        z3="0.19884"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.76281"
                        y3="0.16627"
                        z3="-0.49877"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7851"
                        y3="-1.23939"
                        z3="0.28535"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.87772"
                        y3="1.25067"
                        z3="-1.72919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.63378"
                        y3="-1.24774"
                        z3="0.87482"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.17702"
                        y3="0.4182"
                        z3="-1.92179"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.11887"
                        y3="-0.18301"
                        z3="0.78466"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.75352"
                        y3="2.26695"
                        z3="-0.40381"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.83974"
                        y3="0.40513"
                        z3="1.92048"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.13801"
                        y3="2.37796"
                        z3="0.26765"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.85114"
                        y3="1.04458"
                        z3="0.20865"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.69436"
                        y3="1.31922"
                        z3="-0.08175"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.06552"
                        y3="-0.02787"
                        z3="2.35441"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.9100"
                        y3="-1.46566"
                        z3="0.54681"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.88096"
                        y3="-1.21668"
                        z3="-0.32207"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.01295"
                        y3="1.02721"
                        z3="0.63975"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.10987"
                        y3="0.96052"
                        z3="-0.31895"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.1667"
                        y3="-1.51506"
                        z3="0.02503"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.86647"
                        y3="-0.30182"
                        z3="-0.44446"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.21455"
                        y3="-2.65532"
                        z3="0.05954"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.53384"
                        y3="-0.77114"
                        z3="-1.64784"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.91987"
                        y3="2.22111"
                        z3="0.20115"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.90157"
                        y3="1.37888"
                        z3="1.34701"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.71838"
                        y3="-1.53343"
                        z3="-0.77517"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.38658"
                        y3="-2.00789"
                        z3="0.79622"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.0535"
                        y3="0.81913"
                        z3="-2.31708"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.02873"
                        y3="2.28913"
                        z3="-2.06691"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.61796"
                        y3="-1.02394"
                        z3="1.95459"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.90108"
                        y3="0.92781"
                        z3="-2.57979"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.96313"
                        y3="-0.57145"
                        z3="-2.36154"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.20638"
                        y3="3.2237"
                        z3="-0.30482"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.87318"
                        y3="2.06171"
                        z3="-1.48292"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.20155"
                        y3="1.4390"
                        z3="2.07185"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.62754"
                        y3="-0.2974"
                        z3="2.24991"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.97264"
                        y3="0.26701"
                        z3="2.5915"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.99705"
                        y3="2.69766"
                        z3="1.32207"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.75123"
                        y3="3.15378"
                        z3="-0.22356"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.44645"
                        y3="0.82817"
                        z3="2.67621"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.67765"
                        y3="-0.9469"
                        z3="2.82742"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.08971"
                        y3="0.13391"
                        z3="2.73074"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.43506"
                        y3="-2.38756"
                        z3="0.89023"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.96052"
                        y3="1.45905"
                        z3="1.65608"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.8221"
                        y3="1.55669"
                        z3="0.0940"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.61751"
                        y3="1.86003"
                        z3="-0.68947"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.70551"
                        y3="-2.4648"
                        z3="-0.06968"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.30664"
                        y3="-2.78183"
                        z3="0.14183"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.82341"
                        y3="-3.35059"
                        z3="-0.70089"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.75342"
                        y3="-2.89153"
                        z3="1.03162"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.2291"
                        y3="-1.46196"
                        z3="-2.45182"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.63306"
                        y3="-0.80067"
                        z3="-1.55173"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.23987"
                        y3="0.24824"
                        z3="-1.95318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <formula concise="C 24 H 30 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.16039999999964</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/C24H30Cl2O4/c1-20(2)29-13-19(28)23(30-20)10-8-16-17-6-5-14-11-15(27)7-9-21(14,3)24(17,26)18(25)12-22(16,23)4/h7,9,11,16-18H,5-6,8,10,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,18,19,17,27,13,23,15,26,12,25,20,28,8,9,14,21,24,16,7,11,10,2,1,6,5,4,3/E:(1,2)/CRV:7.3,9.3,11.3,14.3,15.3,19.3,27.1,28.1/rA:60ClClOOO1O1CCCCCCCCCCCCCC3C3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s3s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s17;s16s19;s5s11;s16;s16;s3s4;s4s21;s20;s23;s6s26s27;s24;s24;s8;s9;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22420.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=000020854-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000020854</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">35 35 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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="60">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000470 0.000124 0.077997 0.022234</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.566230e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3637.6628074946</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">864</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">120</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C24H30Cl2O4</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="-1.761978"
                                 y3="0.358162"
                                 z3="-1.739972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.116649"
                                 y3="3.040847"
                                 z3="0.346619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.454091"
                                 y3="0.905629"
                                 z3="-0.447499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.3337"
                                 y3="0.348102"
                                 z3="0.933487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.404194"
                                 y3="-2.710073"
                                 z3="0.251029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.993466"
                                 y3="0.041505"
                                 z3="-1.09216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.489417"
                                 y3="-0.232395"
                                 z3="0.553472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.591919"
                                 y3="-1.419756"
                                 z3="0.098573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.906493"
                                 y3="-1.244365"
                                 z3="0.485093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.597342"
                                 y3="0.137851"
                                 z3="0.167748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.799021"
                                 y3="-0.419183"
                                 z3="-0.334093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.814477"
                                 y3="1.108429"
                                 z3="0.145554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.935618"
                                 y3="-1.691948"
                                 z3="-1.407033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.618266"
                                 y3="1.22389"
                                 z3="0.688405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.246095"
                                 y3="-0.9103"
                                 z3="-1.706929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.109165"
                                 y3="0.169423"
                                 z3="0.719624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.73557"
                                 y3="-2.454121"
                                 z3="0.006037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.815163"
                                 y3="-0.233796"
                                 z3="2.065809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.136928"
                                 y3="-2.442236"
                                 z3="0.651054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.837304"
                                 y3="-1.136164"
                                 z3="0.345139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.710493"
                                 y3="-1.486683"
                                 z3="0.298864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.095473"
                                 y3="0.286976"
                                 z3="2.293474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.883572"
                                 y3="1.395004"
                                 z3="0.244334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.923627"
                                 y3="0.965107"
                                 z3="-0.344247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.01344"
                                 y3="-1.079914"
                                 z3="0.992678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.082033"
                                 y3="-1.139304"
                                 z3="-0.220969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.126688"
                                 y3="1.35872"
                                 z3="-0.310022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.824834"
                                 y3="0.085499"
                                 z3="-0.581252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.259723"
                                 y3="2.446659"
                                 z3="-0.207715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.604981"
                                 y3="0.295129"
                                 z3="-1.556392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.922531"
                                 y3="-2.31529"
                                 z3="0.662027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.919307"
                                 y3="-1.280941"
                                 z3="1.598897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.77613"
                                 y3="1.215533"
                                 z3="-0.951109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.409651"
                                 y3="1.951089"
                                 z3="0.531609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.129617"
                                 y3="-1.364941"
                                 z3="-2.081279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.086199"
                                 y3="-2.773672"
                                 z3="-1.556908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.630691"
                                 y3="1.189504"
                                 z3="1.79063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.981767"
                                 y3="-1.528577"
                                 z3="-2.24866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.051239"
                                 y3="-0.010427"
                                 z3="-2.315848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.198969"
                                 y3="-3.381644"
                                 z3="0.282232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.827122"
                                 y3="-2.437487"
                                 z3="-1.094996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.164569"
                                 y3="-1.227529"
                                 z3="2.402144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.600482"
                                 y3="0.511864"
                                 z3="2.28931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.933099"
                                 y3="0.021352"
                                 z3="2.680689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.024424"
                                 y3="-2.575956"
                                 z3="1.74802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.744383"
                                 y3="-3.288669"
                                 z3="0.28532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.491578"
                                 y3="-0.503228"
                                 z3="2.773573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.711651"
                                 y3="1.272231"
                                 z3="2.610877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.12986"
                                 y3="0.196545"
                                 z3="2.665803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.409518"
                                 y3="2.360417"
                                 z3="0.435861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.932614"
                                 y3="-1.32989"
                                 z3="2.066525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.831265"
                                 y3="-1.69875"
                                 z3="0.567079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.587909"
                                 y3="-2.087202"
                                 z3="-0.44387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.655122"
                                 y3="2.280048"
                                 z3="-0.580585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.350488"
                                 y3="2.581124"
                                 z3="-0.120625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.89307"
                                 y3="3.001993"
                                 z3="-1.086241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.776955"
                                 y3="2.848717"
                                 z3="0.697086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.325722"
                                 y3="0.838228"
                                 z3="-2.47484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.70173"
                                 y3="0.336419"
                                 z3="-1.438811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.310104"
                                 y3="-0.760445"
                                 z3="-1.689011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 30 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">423.16039999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H30Cl2O4/c1-20(2)29-13-19(28)23(30-20)10-8-16-17-6-5-14-11-15(27)7-9-21(14,3)24(17,26)18(25)12-22(16,23)4/h7,9,11,16-18H,5-6,8,10,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,18,19,17,27,13,23,15,26,12,25,20,28,8,9,14,21,24,16,7,11,10,2,1,6,5,4,3/E:(1,2)/CRV:7.3,9.3,11.3,14.3,15.3,19.3,27.1,28.1/rA:60ClClOOO1O1CCCCCCCCCCCCCC3C3CC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s3s7;s7;s8;s2s10s12;s11s13;s10;s9;s7;s17;s16s19;s5s11;s16;s16;s3s4;s4s21;s20;s23;s6s26s27;s24;s24;s8;s9;s12;s12;s13;s13;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3316016 0.0815800 0.0748733</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= 30876 NPrTT= 153346 LenC2= 25864 LenP2D= 78024.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 376 RedAO= T EigKep= 5.52D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 342 343 343 343 344 MxSgAt= 60 MxSgA2= 60.</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">-2151.15494597350</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2150.51955397595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.635391997545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2150.90268700469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.383133028742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.30784380145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.405156796754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.70542809102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397584289572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.74480365791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039375566893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75272377953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007920121622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75498367076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002259891229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75515620540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172534633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75522631905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070113657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75524353574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017216689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75565650459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412968850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75565686006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75565751677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000656712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75565838600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000869229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75565849870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75565850740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75565850834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75565850859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75565850879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2151.75565850865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000144</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">-2151.75565851</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">2.142957419802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.233077579837e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.398399912564e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2538978940.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      448686 IEndB=      448686 NGot=  4160749568 MDV=  1648561757</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1648561757 LenY=  1648419940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  70876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 4160748588 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=2538547922.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 5.73D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 180 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 3.64D+02 3.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 1.06D+00 5.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 9.27D-04 3.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 9.88D-08 1.89D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 1.31D-11 2.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 4.76D-15 3.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 841 with 183 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 282.63 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">367.566 -2.117 259.777 21.227 -3.764 220.555</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">595.713 -8.727 485.403 95.541 -15.101 435.715</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">PT10339.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T20:03:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="120">-100.69557 -100.69224 -18.78668 -18.78465 -18.78152 -18.73570 -10.02328 -10.01606 -10.00371 -9.98650 -9.98477 -9.97285 -9.97272 -9.96166 -9.94085 -9.93896 -9.93758 -9.92048 -9.91854 -9.91850 -9.91649 -9.91321 -9.91217 -9.90952 -9.90844 -9.90719 -9.90663 -9.90385 -9.89703 -9.89691 -9.17456 -9.17121 -7.00004 -6.99655 -6.98691 -6.98656 -6.98351 -6.98343 -0.99363 -0.97644 -0.92683 -0.92513 -0.83442 -0.79681 -0.78045 -0.75919 -0.74495 -0.73156 -0.71479 -0.71024 -0.69753 -0.67985 -0.67470 -0.66251 -0.64326 -0.64225 -0.62249 -0.61313 -0.59242 -0.57412 -0.55915 -0.55484 -0.53968 -0.53100 -0.50789 -0.49793 -0.48849 -0.46838 -0.46407 -0.45683 -0.44687 -0.44035 -0.43416 -0.43250 -0.42483 -0.42050 -0.41383 -0.41319 -0.40885 -0.39871 -0.39754 -0.38857 -0.38615 -0.38017 -0.37684 -0.37304 -0.37015 -0.36586 -0.36248 -0.35815 -0.35377 -0.35083 -0.34576 -0.34442 -0.34168 -0.33860 -0.33771 -0.33537 -0.33100 -0.32850 -0.32720 -0.32048 -0.31578 -0.30960 -0.30250 -0.30076 -0.29781 -0.29374 -0.28911 -0.27964 -0.26383 -0.26112 -0.25714 -0.25232 -0.24451 -0.23619 -0.23260 -0.23039 -0.21191 -0.18616</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="256">-0.10065 -0.09713 -0.06091 -0.03965 -0.03222 0.03257 0.04257 0.04508 0.05224 0.05717 0.06370 0.07957 0.08082 0.08223 0.08445 0.08900 0.09054 0.09845 0.10315 0.10688 0.10907 0.11149 0.11493 0.11673 0.12131 0.12364 0.12558 0.12831 0.13111 0.13569 0.13981 0.14163 0.14434 0.14986 0.15169 0.15382 0.15691 0.16127 0.16538 0.16875 0.17197 0.17631 0.17899 0.18067 0.18791 0.18913 0.19186 0.19622 0.19861 0.20115 0.20594 0.20675 0.21457 0.21657 0.22089 0.22349 0.22510 0.22625 0.23326 0.23684 0.24825 0.25308 0.25859 0.26316 0.26737 0.27332 0.27613 0.28154 0.28315 0.28794 0.29425 0.29999 0.30689 0.30970 0.31309 0.32344 0.32486 0.32951 0.33901 0.34003 0.34576 0.34865 0.35587 0.35799 0.35858 0.36344 0.36631 0.37239 0.37682 0.37774 0.38443 0.38636 0.39406 0.40129 0.40302 0.40718 0.41668 0.42039 0.42431 0.43390 0.43995 0.44490 0.44721 0.45046 0.46235 0.46751 0.47245 0.47996 0.48263 0.48505 0.48896 0.49913 0.50784 0.51299 0.52493 0.53006 0.53438 0.53980 0.54228 0.54797 0.55767 0.56352 0.57374 0.57658 0.58760 0.59382 0.60463 0.61137 0.62142 0.63526 0.63772 0.64978 0.65950 0.67127 0.68436 0.70689 0.71513 0.73003 0.74468 0.74561 0.76829 0.77703 0.78080 0.79437 0.80335 0.80883 0.82117 0.82924 0.84115 0.84304 0.85197 0.87286 0.87997 0.89219 0.89372 0.90613 0.91678 0.92546 0.93034 0.93258 0.94027 0.94447 0.95436 0.96614 0.97933 0.98492 0.98725 0.99214 1.01846 1.02105 1.02891 1.03928 1.04807 1.05126 1.05496 1.06370 1.06959 1.08469 1.08737 1.09871 1.10704 1.10766 1.11590 1.13397 1.14081 1.14579 1.15220 1.17065 1.17597 1.17907 1.18312 1.19685 1.21531 1.22560 1.23005 1.25082 1.26215 1.26458 1.27843 1.28083 1.29868 1.30554 1.33027 1.34496 1.36871 1.37829 1.39037 1.41175 1.42200 1.46168 1.49925 1.50705 1.53734 1.61321 1.72023 1.72357 1.74437 1.91239 5.89341 5.92015 5.95508 5.97845 5.98430 6.01105 8.80642 8.84294 22.34908 22.41314 22.47118 22.49481 22.53747 22.54538 22.56506 22.57770 22.59112 22.60334 22.61506 22.62237 22.63099 22.63293 22.65071 22.67042 22.68234 22.68616 22.70292 22.71040 22.73601 22.75824 22.76888 22.77138 41.53384 41.54513 41.57465 41.62305 217.70324 217.74203</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">Cl Cl O O O O 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 H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.036786 -0.029626 -0.289359 -0.233873 -0.184130 -0.248154 0.300276 -0.165788 -0.097205 -0.068223 0.218452 -0.409845 -0.474627 -0.575368 -0.547595 0.118150 -0.443738 -0.822630 -0.659013 0.627691 0.059322 -0.780340 -0.118127 0.291216 -0.414603 -0.647823 -0.410248 0.180307 -0.712227 -0.693452 0.249204 0.214161 0.276385 0.253930 0.242274 0.235789 0.289631 0.226272 0.254577 0.224117 0.250744 0.229912 0.254476 0.213201 0.215804 0.246965 0.220155 0.246427 0.261183 0.257242 0.255018 0.242632 0.261082 0.252491 0.220547 0.222602 0.245236 0.239108 0.236975 0.229225</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl O O O O 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="30">-0.036786 -0.029626 -0.289359 -0.233873 -0.184130 -0.248154 0.300276 0.083416 0.116956 -0.068223 0.218452 0.120471 0.003436 -0.285738 -0.066745 0.118150 0.031123 -0.125040 -0.196244 0.627691 0.059322 -0.052575 0.139116 0.291216 0.083047 -0.386741 -0.157758 0.180307 -0.023841 0.011856</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.78295558e+00 -6.90786147e-01 1.25083582e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.67566146e+02 -2.11687130e+00 2.59777115e+02 2.12269404e+01 -3.76434558e+00 2.20555027e+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">-10.1682 -3.7020 -0.0013 0.0012 0.0013 12.3235 21.6728 33.8157 36.4208</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">21.3463 33.6681 36.2202 48.6066 54.7921 81.8996 89.2348 119.2492 137.8356 145.4081 154.1367 160.7938 173.8392 184.9584 194.2457 197.7033 201.5251 203.0618 215.9439 230.6289 235.6464 242.6272 245.0428 254.2023 263.1733 276.7807 288.1802 296.4844 314.9418 325.6300 334.5716 344.2062 353.5059 392.5651 402.6220 417.0355 426.2520 446.0659 449.5868 466.9391 476.9756 488.6762 497.8760 507.7297 515.5226 524.0267 554.9709 567.1889 587.0992 603.6428 623.1983 648.6470 665.2731 678.2915 689.0491 694.4771 720.1202 739.9918 766.2301 786.6045 797.2190 814.7602 826.6423 836.2341 854.0066 871.4346 897.9456 907.6142 916.0366 917.3399 926.8158 932.1248 940.6283 948.5570 953.0134 973.8721 981.9074 986.8711 995.5685 999.8348 1003.4909 1013.6873 1027.2166 1034.3790 1043.4283 1056.5951 1069.2820 1089.0680 1098.4902 1105.2745 1115.6289 1127.9956 1137.2276 1138.4143 1151.2055 1159.3115 1167.3753 1171.7833 1182.8246 1188.8825 1199.5221 1208.7090 1219.8640 1224.7551 1245.1665 1248.7884 1252.8969 1270.8438 1279.2028 1287.3708 1293.4426 1294.7606 1305.7461 1313.9452 1321.4544 1323.3969 1333.2631 1334.9506 1349.0184 1350.8240 1356.7447 1379.4360 1381.6820 1391.9210 1393.8424 1394.7536 1428.4025 1451.4474 1455.3509 1458.7150 1460.0772 1463.9952 1466.7041 1470.7042 1476.4598 1477.6359 1479.7085 1480.3081 1481.6202 1482.7710 1559.7529 1598.2934 1616.6228 1666.7058 2926.3061 2957.8909 2966.2235 2972.3735 2985.5850 2987.7595 2995.1149 2995.7693 3012.8946 3020.4662 3036.0063 3040.2155 3048.4385 3048.5613 3056.8922 3062.7461 3063.4528 3070.2937 3076.8630 3085.4512 3090.9850 3094.2830 3102.6662 3103.2666 3106.3074 3118.8231 3122.8140 3127.8253 3142.7963 3179.1458</array>
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            </molecule>
         </module>
      </module>
   </module>
</module>
