<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.86161"
                        y3="-2.44127"
                        z3="0.32313"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.99201"
                        y3="-0.34417"
                        z3="2.47644"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.39925"
                        y3="-0.11899"
                        z3="-2.24317"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.26197"
                        y3="0.05371"
                        z3="0.52327"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.09144"
                        y3="-0.0819"
                        z3="-0.03209"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5592"
                        y3="0.39044"
                        z3="0.16271"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07868"
                        y3="0.76869"
                        z3="0.35247"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.14924"
                        y3="-0.45089"
                        z3="0.48489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.79676"
                        y3="0.26447"
                        z3="-0.86296"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.15349"
                        y3="-0.89524"
                        z3="1.26942"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.02658"
                        y3="-0.5676"
                        z3="1.29571"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.72434"
                        y3="-0.45258"
                        z3="-1.13444"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.21024"
                        y3="0.87555"
                        z3="-0.77553"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.56932"
                        y3="-0.2918"
                        z3="1.36016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.39264"
                        y3="1.65754"
                        z3="0.12623"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.49979"
                        y3="-1.83359"
                        z3="0.65237"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.32573"
                        y3="-1.76704"
                        z3="-0.74882"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.4976"
                        y3="0.23124"
                        z3="-0.06988"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.6590"
                        y3="2.30327"
                        z3="-1.09083"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.86059"
                        y3="2.22793"
                        z3="1.32075"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.04383"
                        y3="-2.95759"
                        z3="1.25169"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.69345"
                        y3="-2.82391"
                        z3="-1.56523"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.41964"
                        y3="-4.03429"
                        z3="0.42394"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.24759"
                        y3="-3.96872"
                        z3="-0.95866"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.41118"
                        y3="3.48069"
                        z3="-1.11383"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.6119"
                        y3="3.40513"
                        z3="1.29281"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.41849"
                        y3="-0.83159"
                        z3="0.05985"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.00939"
                        y3="1.52172"
                        z3="-0.30707"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.89459"
                        y3="4.03271"
                        z3="0.07584"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.79486"
                        y3="-0.62317"
                        z3="-0.03631"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.38582"
                        y3="1.73097"
                        z3="-0.41363"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.28036"
                        y3="0.66548"
                        z3="-0.27592"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.97231"
                        y3="1.40995"
                        z3="1.25452"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.76021"
                        y3="1.40689"
                        z3="-0.49939"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.32828"
                        y3="-1.17885"
                        z3="-0.3352"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.37501"
                        y3="-0.98417"
                        z3="1.43525"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.12382"
                        y3="0.9706"
                        z3="-1.39608"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.83169"
                        y3="-0.67366"
                        z3="-1.46024"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.20737"
                        y3="-1.90172"
                        z3="0.79901"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.74768"
                        y3="-1.02389"
                        z3="2.29593"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.61831"
                        y3="1.01137"
                        z3="-1.80026"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.15495"
                        y3="1.87638"
                        z3="-0.29326"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.53935"
                        y3="0.65843"
                        z3="1.9386"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.2370"
                        y3="-0.99118"
                        z3="1.90611"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.27284"
                        y3="1.89992"
                        z3="-2.03088"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.6339"
                        y3="1.76069"
                        z3="2.28371"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.1782"
                        y3="-3.00603"
                        z3="2.33322"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.55841"
                        y3="-2.76984"
                        z3="-2.64641"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.8512"
                        y3="-4.92857"
                        z3="0.8759"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.54494"
                        y3="-4.81197"
                        z3="-1.58378"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.61692"
                        y3="3.9699"
                        z3="-2.06498"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.97471"
                        y3="3.83534"
                        z3="2.22541"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.33244"
                        y3="2.36882"
                        z3="-0.40216"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.48249"
                        y3="4.94804"
                        z3="0.05563"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.48379"
                        y3="-1.46228"
                        z3="0.06716"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.76407"
                        y3="2.73577"
                        z3="-0.60066"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.35213"
                        y3="0.83514"
                        z3="-0.35658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
               </bondArray>
               <formula concise="C27H25ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.75409999999965</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/C27H25ClN2O2/c28-23-12-6-7-13-24(23)30-18-16-29(17-19-30)15-14-27(20-8-2-1-3-9-20)25(31)21-10-4-5-11-22(21)26(27)32/h1-13H,14-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,25,26,23,24,32,31,19,20,21,22,30,28,7,8,9,10,13,14,15,16,17,27,18,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(21,22)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s1s18;s18;s25s26;s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;s32;/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-21982.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=000210715.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">3 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">27 11 12 8 9 10 13 14 18 7 11 12 15 8 33 34 35 36 13 37 38 14 39 40 16 17 41 42 43 44 19 20 17 21 22 27 28 25 45 26 46 23 47 24 48 24 49 50 29 51 29 52 30 31 53 54 32 55 32 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.7235 1.2022 1.2026 1.4992 1.5007 1.5007 1.4986 1.5017 1.4411 1.5398 1.5556 1.5558 1.5171 1.5391 1.1119 1.111 1.1111 1.1129 1.5424 1.1116 1.1127 1.5417 1.1123 1.1113 1.4968 1.496 1.1113 1.1123 1.1128 1.1104 1.4033 1.404 1.4135 1.3851 1.3852 1.4123 1.4084 1.3974 1.0934 1.3968 1.0941 1.4091 1.0909 1.4091 1.0909 1.3948 1.091 1.091 1.3978 1.0892 1.3981 1.0892 1.3954 1.3963 1.0885 1.0881 1.3978 1.0906 1.398 1.0898 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">8 8 9 13 13 14 7 7 7 11 11 12 6 6 6 8 8 33 4 4 4 7 7 35 4 4 4 13 13 37 4 4 4 14 14 39 2 2 6 3 3 6 5 5 5 9 9 41 5 5 5 10 10 43 6 6 19 11 11 17 12 12 16 5 5 27 15 15 25 15 15 26 16 16 23 17 17 24 21 21 24 22 22 23 19 19 29 20 20 29 1 1 18 18 18 31 25 25 26 27 27 32 28 28 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">9 10 10 14 18 18 11 12 15 12 15 15 8 33 34 33 34 34 7 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 6 16 16 6 17 17 9 41 42 41 42 42 10 43 44 43 44 44 19 20 20 17 21 21 16 22 22 27 28 28 25 45 45 26 46 46 23 47 47 24 48 48 24 49 49 23 50 50 29 51 51 29 52 52 18 30 30 31 53 53 26 54 54 32 55 55 32 56 56 31 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">111.043 111.0451 109.6569 110.1688 114.9547 113.2004 110.5121 109.7491 109.0272 103.9837 111.5206 111.9755 113.3653 109.4894 108.7975 109.2352 110.368 105.2675 107.6947 113.023 109.2918 110.9992 109.3092 106.4782 109.2604 108.4506 112.8692 109.2867 109.6151 107.286 109.1059 112.9972 108.3936 109.5471 109.0441 107.6737 126.3153 126.0447 107.6268 126.1333 126.1589 107.6887 108.2914 108.6389 112.8908 109.4298 109.6022 107.9435 108.6292 111.8342 109.5608 109.8815 109.5485 107.3636 120.629 120.1303 119.1891 110.3224 128.6477 121.0298 110.2657 128.6944 121.0399 118.0549 123.9249 117.91 120.2771 120.5891 119.1303 120.308 120.4166 119.2734 118.0748 120.889 121.0361 118.0706 120.894 121.0353 120.8946 119.2401 119.8653 120.8902 119.241 119.8688 120.3263 119.6366 120.0367 120.2957 119.6635 120.0405 120.4121 117.9517 121.6312 120.5566 120.1178 119.3242 119.5804 120.2183 120.2004 119.4806 120.1078 120.4098 120.5984 119.5649 119.836 119.8204 119.9064 120.2732</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="168">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 14 18 18 18 13 13 13 18 18 18 13 13 14 14 11 11 11 12 12 12 15 15 15 7 7 12 12 15 15 7 7 11 11 15 15 7 7 11 11 12 12 6 6 6 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 6 6 3 3 6 6 6 6 20 20 6 6 19 19 11 11 21 21 11 11 17 17 12 12 16 16 5 5 28 28 5 5 27 27 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 21 21 49 49 19 19 51 51 20 20 52 52 1 1 18 18 18 18 53 53 27 27 55 55 28 28 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="168">7 35 36 7 35 36 13 37 38 13 37 38 14 39 40 14 39 40 9 41 42 9 41 42 10 43 44 10 43 44 27 28 27 28 8 33 34 8 33 34 8 33 34 2 16 2 16 2 16 3 17 3 17 3 17 19 20 19 20 19 20 4 35 36 4 35 36 4 35 36 5 41 42 5 41 42 5 41 42 5 43 44 5 43 44 5 43 44 17 21 17 21 16 22 16 22 25 45 25 45 26 46 26 46 12 22 12 22 23 47 23 47 24 48 24 48 1 30 1 30 31 53 31 53 29 51 29 51 29 52 29 52 24 49 24 49 23 50 23 50 22 50 22 50 26 54 26 54 25 54 25 54 32 55 32 55 32 56 32 56 31 57 31 57 30 57 30 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="168">-84.5341 38.4414 156.819 153.1755 -83.8491 34.5285 176.057 57.0173 -61.713 -60.8501 -179.8899 61.3798 -176.3928 61.4887 -57.7663 60.5157 -61.6029 179.1422 -61.1776 -179.944 60.3639 169.4895 50.7231 -68.969 61.1465 -60.2985 -179.2161 -168.5798 69.9752 -48.9424 -152.7574 23.3413 79.4213 -104.4801 53.7666 -68.4813 176.9658 -60.3405 177.4115 62.8586 176.6768 54.4289 -60.124 57.8266 -120.9134 175.5342 -3.2057 -63.6196 117.6404 -57.028 121.454 -175.2623 3.2197 64.1973 -117.3207 90.7218 -86.6462 -146.9737 35.6583 -30.9192 151.7128 174.3757 50.1684 -66.9886 -63.2351 172.5576 55.4006 52.0447 -72.1626 170.6804 60.4571 178.7213 -63.0884 178.9767 -62.7592 55.4312 -63.7064 54.5577 172.7481 -60.0252 62.6087 -179.6703 64.1506 -173.2155 -55.4946 -178.2444 -55.6105 62.1105 -176.6521 3.4559 2.0922 -177.7999 176.3565 -3.7041 -2.125 177.8143 -179.0666 0.2476 -1.6741 177.6402 179.0716 -0.3999 1.6658 -177.8058 0.0204 -179.9244 179.9219 -0.0228 179.871 -0.0464 -0.0108 -179.9282 -179.8934 0.0422 0.0402 179.9758 -2.5765 176.5936 -178.9135 0.2566 -175.8752 4.5612 0.2287 -179.3349 0.5933 -179.6214 -178.7309 1.0544 -0.5757 179.6362 178.9019 -0.8862 0.026 -179.9289 179.9432 -0.0116 -0.025 179.9331 -179.9605 -0.0023 -0.0081 -179.966 179.9464 -0.0115 0.5136 -179.8265 -179.2708 0.3891 -0.5222 179.8178 179.2651 -0.3949 178.7455 -0.7694 -0.4444 -179.9593 -0.5264 179.7963 179.0407 -0.6366 0.1443 -179.7286 179.6577 -0.2152 0.3363 -179.7913 -179.9873 -0.1149</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="168">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30381 NPrTT= 154481 LenC2= 23217 LenP2D= 69349.</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= 378 RedAO= T EigKep= 3.65D-04 NBF= 378</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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 12 out of a maximum of 342</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="165">0.00252 0.00262 0.00397 0.00477 0.00552 0.00612 0.00625 0.00736 0.00965 0.01047 0.01346 0.01451 0.01562 0.01725 0.01760 0.01805 0.02022 0.02026 0.02052 0.02057 0.02064 0.02071 0.02083 0.02088 0.02107 0.02108 0.02114 0.02116 0.02120 0.02121 0.02121 0.02124 0.02129 0.02137 0.02155 0.02159 0.02166 0.02513 0.02626 0.02723 0.02970 0.03673 0.04044 0.04370 0.04474 0.04562 0.04730 0.04781 0.05330 0.05406 0.05579 0.05941 0.06075 0.06220 0.07702 0.07926 0.08465 0.08579 0.08761 0.08843 0.08910 0.08930 0.09134 0.09717 0.12325 0.12561 0.12657 0.12747 0.14742 0.15188 0.15832 0.15953 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16022 0.16033 0.16216 0.17944 0.18721 0.20189 0.20782 0.21487 0.21965 0.21995 0.22000 0.22019 0.22068 0.22589 0.22644 0.23412 0.24241 0.24488 0.24752 0.24881 0.24929 0.25035 0.25815 0.26614 0.26846 0.27149 0.28284 0.28407 0.28871 0.29504 0.29890 0.30810 0.31060 0.31544 0.32085 0.32198 0.32236 0.32312 0.32320 0.32346 0.32361 0.32395 0.32429 0.32451 0.32474 0.32536 0.32583 0.32963 0.33044 0.33524 0.34479 0.34683 0.34695 0.34699 0.34706 0.34726 0.34829 0.34899 0.34906 0.34952 0.34997 0.35034 0.35070 0.36460 0.38259 0.38977 0.41468 0.41649 0.41893 0.42536 0.43404 0.43603 0.45166 0.45263 0.45344 0.45832 0.45936 0.45999 0.46317 0.46883 0.47069 0.47743 0.50204 0.83601 1.03636</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17054582D-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">0.00144621 0.00000098</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000039 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="337">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="337">3.47112 2.37983 2.38102 2.79672 2.80238 2.80588 2.79467 2.81108 2.67537 2.94637 2.94046 2.93968 2.94077 2.91906 2.08620 2.08879 2.11784 2.08962 2.90907 2.08692 2.11498 2.90298 2.11341 2.08915 2.81967 2.81976 2.08659 2.10799 2.10551 2.07855 2.68160 2.68261 2.67942 2.66409 2.66444 2.70005 2.70260 2.67011 2.06814 2.66905 2.06869 2.67169 2.06830 2.67170 2.06824 2.69006 2.07008 2.07011 2.67012 2.07103 2.67082 2.07096 2.65549 2.66328 2.06775 2.07068 2.67218 2.06778 2.66901 2.07046 2.06815 1.97806 1.98088 1.92091 1.94691 2.07033 2.08487 1.96963 1.95229 1.89665 1.78816 1.92514 1.93070 1.98643 1.89782 1.86367 1.90555 1.92961 1.87732 1.94357 1.94509 1.88332 1.92152 1.89948 1.86835 1.93329 1.91143 1.93960 1.90048 1.89687 1.88102 1.92139 1.95260 1.89651 1.89641 1.90462 1.89161 2.19676 2.19486 1.89131 2.19353 2.19711 1.89242 1.91633 1.90371 1.94946 1.90142 1.89646 1.89581 1.92593 1.91166 1.91749 1.89858 1.91581 1.89397 2.10849 2.09719 2.07488 1.91600 2.25167 2.11530 1.91472 2.25384 2.11446 2.14322 2.12030 2.01889 2.10185 2.09430 2.08700 2.10272 2.09149 2.08895 2.05740 2.10169 2.12410 2.05743 2.10199 2.12377 2.11061 2.09166 2.08091 2.11114 2.09134 2.08070 2.10260 2.08490 2.09569 2.10180 2.08535 2.09603 2.10553 2.03212 2.14385 2.13092 2.07091 2.08110 2.08245 2.10029 2.10044 2.09263 2.08256 2.10755 2.10232 2.08391 2.09681 2.07714 2.09288 2.11308 -1.37836 0.77476 2.82125 2.69694 -1.43313 0.61336 3.01766 0.92121 -1.15505 -1.02630 -3.12274 1.08418 -3.02377 1.14893 -0.93887 1.02173 -1.08875 3.10664 -0.98449 -3.06685 1.12054 2.77036 0.68800 -1.40780 0.99246 -1.09718 3.10722 -2.76809 1.42545 -0.65334 -2.75496 0.34256 1.04871 -2.13695 0.93384 -1.19429 3.06796 -1.07173 3.08333 1.06239 3.07487 0.94674 -1.07419 0.82776 -2.29051 2.93005 -0.18821 -1.29728 1.86765 -0.82488 2.30092 -2.93914 0.18666 1.29214 -1.86524 1.56307 -1.49981 -2.55243 0.66788 -0.58654 2.63377 2.99169 0.82518 -1.21756 -1.16766 2.94903 0.90628 0.89433 -1.27217 2.96827 1.00068 3.08445 -1.13611 3.10365 -1.09577 0.96686 -1.13491 0.94886 3.01149 -1.00063 1.09689 -3.11638 1.14322 -3.04244 -0.97253 -3.08059 -0.98307 1.08684 -2.99171 0.12733 0.12659 -3.03756 3.00374 -0.11839 -0.12202 3.03904 -3.07633 0.05541 -0.01246 3.11928 3.07728 -0.05617 0.01290 -3.12056 -0.00288 3.12107 -3.12399 -0.00003 -3.12313 0.01811 -0.00636 3.13489 3.12654 -0.01432 0.00635 -3.13450 0.05726 3.13425 -3.04263 0.03436 -3.11252 0.05373 -0.01203 -3.12896 0.00360 -3.14102 -3.12819 0.01038 -0.00446 3.14093 3.12901 -0.00879 0.00640 -3.13815 -3.13483 0.00380 -0.00628 3.13820 3.13457 -0.00413 -0.00010 3.13862 -3.13875 -0.00002 0.00500 -3.14057 -3.13355 0.00406 -0.00457 3.14100 3.13320 -0.00441 3.05147 -0.05848 -0.02805 -3.13799 -0.01637 -3.13926 3.10042 -0.02247 -0.00209 -3.13027 3.10740 -0.02078 0.02363 -3.13154 -3.13680 -0.00879</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000048 0.000011 0.007800 0.001447</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">-2.754212e-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">27 11 12 8 9 10 13 14 18 7 11 12 15 8 33 34 35 36 13 37 38 14 39 40 16 17 41 42 43 44 19 20 17 21 22 27 28 25 45 26 46 23 47 24 48 24 49 50 29 51 29 52 30 31 53 54 32 55 32 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8368 1.2593 1.26 1.48 1.483 1.4848 1.4789 1.4876 1.4157 1.5592 1.556 1.5556 1.5562 1.5447 1.104 1.1053 1.1207 1.1058 1.5394 1.1044 1.1192 1.5362 1.1184 1.1055 1.4921 1.4922 1.1042 1.1155 1.1142 1.0999 1.419 1.4196 1.4179 1.4098 1.41 1.4288 1.4302 1.413 1.0944 1.4124 1.0947 1.4138 1.0945 1.4138 1.0945 1.4235 1.0954 1.0955 1.413 1.0959 1.4133 1.0959 1.4052 1.4093 1.0942 1.0958 1.4141 1.0942 1.4124 1.0956 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">8 8 9 13 13 14 7 7 7 11 11 12 6 6 6 8 8 33 4 4 4 7 7 35 4 4 4 13 13 37 4 4 4 14 14 39 2 2 6 3 3 6 5 5 5 9 9 41 5 5 5 10 10 43 6 6 19 11 11 17 12 12 16 5 5 27 15 15 25 15 15 26 16 16 23 17 17 24 21 21 24 22 22 23 19 19 29 20 20 29 1 1 18 18 18 31 25 25 26 27 27 32 28 28 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">9 10 10 14 18 18 11 12 15 12 15 15 8 33 34 33 34 34 7 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 6 16 16 6 17 17 9 41 42 41 42 42 10 43 44 43 44 44 19 20 20 17 21 21 16 22 22 27 28 28 25 45 45 26 46 46 23 47 47 24 48 48 24 49 49 23 50 50 29 51 51 29 52 52 18 30 30 31 53 53 26 54 54 32 55 55 32 56 56 31 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">113.3342 113.4958 110.0602 111.5498 118.6213 119.454 112.8515 111.8579 108.6699 102.4541 110.3022 110.6208 113.8142 108.7373 106.7803 109.1802 110.5584 107.5627 111.3586 111.4455 107.9061 110.0949 108.8323 107.0488 110.7694 109.5167 111.1309 108.8895 108.6825 107.7745 110.0877 111.8756 108.6619 108.6563 109.1269 108.3815 125.8649 125.7561 108.3642 125.6802 125.8853 108.4276 109.7974 109.0747 111.6956 108.9434 108.6594 108.6221 110.3478 109.53 109.8639 108.7805 109.7678 108.5162 120.8075 120.1603 118.8817 109.7785 129.0113 121.1977 109.7056 129.1354 121.1497 122.7975 121.4842 115.674 120.4269 119.9943 119.5764 120.4771 119.8335 119.6877 117.8801 120.4181 121.7019 117.8821 120.435 121.6829 120.9289 119.8434 119.2274 120.9595 119.8247 119.2156 120.4699 119.4559 120.074 120.4244 119.4818 120.0934 120.6381 116.432 122.8334 122.0924 118.6544 119.2383 119.3153 120.3377 120.3466 119.8991 119.3217 120.7539 120.454 119.399 120.1383 119.0115 119.9132 121.0707</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="167">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 14 18 18 18 13 13 13 18 18 18 13 13 14 14 11 11 11 12 12 12 15 15 15 7 7 12 12 15 15 7 7 11 11 15 15 7 7 11 11 12 12 6 6 6 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 6 6 3 3 6 6 6 6 20 20 6 6 19 19 11 11 21 21 11 11 17 17 12 12 16 16 5 5 28 28 5 5 27 27 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 21 21 49 49 19 19 51 51 20 20 52 52 1 1 18 18 18 18 53 53 27 27 55 55 28 28 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
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                     </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="5.861612"
                                 y3="-2.441274"
                                 z3="0.323129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.992012"
                                 y3="-0.344166"
                                 z3="2.476437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.39925"
                                 y3="-0.118986"
                                 z3="-2.243171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.261973"
                                 y3="0.053712"
                                 z3="0.52327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.091438"
                                 y3="-0.081903"
                                 z3="-0.032085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.559204"
                                 y3="0.39044"
                                 z3="0.162712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.078675"
                                 y3="0.768689"
                                 z3="0.352466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.149239"
                                 y3="-0.450886"
                                 z3="0.484885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.796764"
                                 y3="0.264473"
                                 z3="-0.86296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.153493"
                                 y3="-0.895243"
                                 z3="1.269421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.026583"
                                 y3="-0.567598"
                                 z3="1.295714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.724342"
                                 y3="-0.452581"
                                 z3="-1.134437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.210244"
                                 y3="0.875553"
                                 z3="-0.775533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.569316"
                                 y3="-0.291797"
                                 z3="1.360159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.392644"
                                 y3="1.657536"
                                 z3="0.126231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.499788"
                                 y3="-1.833589"
                                 z3="0.652366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.325734"
                                 y3="-1.767036"
                                 z3="-0.748819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.497598"
                                 y3="0.231243"
                                 z3="-0.069875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.659003"
                                 y3="2.303272"
                                 z3="-1.090835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.860585"
                                 y3="2.227928"
                                 z3="1.320751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.043828"
                                 y3="-2.957589"
                                 z3="1.251689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.693448"
                                 y3="-2.823913"
                                 z3="-1.565233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.419635"
                                 y3="-4.034288"
                                 z3="0.423941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.247589"
                                 y3="-3.968723"
                                 z3="-0.958661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.411185"
                                 y3="3.480691"
                                 z3="-1.113833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.611897"
                                 y3="3.405132"
                                 z3="1.292813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.418487"
                                 y3="-0.831586"
                                 z3="0.059848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.009395"
                                 y3="1.521718"
                                 z3="-0.307065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.894594"
                                 y3="4.032707"
                                 z3="0.075841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.794857"
                                 y3="-0.623168"
                                 z3="-0.036305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.38582"
                                 y3="1.730974"
                                 z3="-0.413628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.280363"
                                 y3="0.665479"
                                 z3="-0.275922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.972312"
                                 y3="1.409949"
                                 z3="1.254516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.76021"
                                 y3="1.406891"
                                 z3="-0.499385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.328282"
                                 y3="-1.178851"
                                 z3="-0.335197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.375012"
                                 y3="-0.984165"
                                 z3="1.435248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.123816"
                                 y3="0.9706"
                                 z3="-1.396076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.83169"
                                 y3="-0.673655"
                                 z3="-1.460237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.207371"
                                 y3="-1.901715"
                                 z3="0.799007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.747684"
                                 y3="-1.023895"
                                 z3="2.295932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.618308"
                                 y3="1.011372"
                                 z3="-1.800262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.154947"
                                 y3="1.876378"
                                 z3="-0.293256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.539351"
                                 y3="0.658428"
                                 z3="1.938598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.2370"
                                 y3="-0.991176"
                                 z3="1.906107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.272844"
                                 y3="1.899922"
                                 z3="-2.030876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.633895"
                                 y3="1.760685"
                                 z3="2.283712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.178202"
                                 y3="-3.006031"
                                 z3="2.333219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.558414"
                                 y3="-2.769842"
                                 z3="-2.646414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.8512"
                                 y3="-4.928572"
                                 z3="0.875897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.544938"
                                 y3="-4.811972"
                                 z3="-1.583775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.616915"
                                 y3="3.969898"
                                 z3="-2.064984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.974713"
                                 y3="3.835344"
                                 z3="2.225412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.332442"
                                 y3="2.368817"
                                 z3="-0.402156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.482488"
                                 y3="4.948041"
                                 z3="0.055634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.483789"
                                 y3="-1.462283"
                                 z3="0.067164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.764071"
                                 y3="2.735774"
                                 z3="-0.600663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="9.352132"
                                 y3="0.835136"
                                 z3="-0.356578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                        </bondArray>
                        <formula concise="C27H25ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.75409999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H25ClN2O2/c28-23-12-6-7-13-24(23)30-18-16-29(17-19-30)15-14-27(20-8-2-1-3-9-20)25(31)21-10-4-5-11-22(21)26(27)32/h1-13H,14-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,25,26,23,24,32,31,19,20,21,22,30,28,7,8,9,10,13,14,15,16,17,27,18,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(21,22)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s1s18;s18;s25s26;s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2233252 0.0552564 0.0484442</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-10.00124 -10.00085 -9.95145 -9.94301 -9.93708 -9.93671 -9.93485 -9.93475 -9.93438 -9.93413 -9.92908 -9.92440 -9.92199 -9.92164 -9.91925 -9.91754 -9.91689 -9.90944 -9.90591 -9.90527 -9.90443 -9.90212 -9.89859 -9.89842 -9.89796 -9.89483 -9.89437 -9.18186 -7.00712 -6.99400 -6.99296 -1.00441 -1.00120 -0.86840 -0.83519 -0.82599 -0.80884 -0.79065 -0.76464 -0.76203 -0.72106 -0.71394 -0.69307 -0.69095 -0.67540 -0.67426 -0.66391 -0.64591 -0.61417 -0.60063 -0.58647 -0.58134 -0.55306 -0.55065 -0.54334 -0.53705 -0.53174 -0.51488 -0.51025 -0.49971 -0.47858 -0.46940 -0.45690 -0.44642 -0.44141 -0.43411 -0.43172 -0.42350 -0.42014 -0.41452 -0.41101 -0.40747 -0.40468 -0.39942 -0.39758 -0.39552 -0.39174 -0.38753 -0.38498 -0.38135 -0.37545 -0.36568 -0.35970 -0.35713 -0.35570 -0.35051 -0.34813 -0.33813 -0.33636 -0.33065 -0.32865 -0.32568 -0.32015 -0.31904 -0.31064 -0.30840 -0.30391 -0.29855 -0.29262 -0.29085 -0.28413 -0.26200 -0.26144 -0.26017 -0.23773 -0.23432 -0.22402 -0.21625 -0.21460 -0.20654 -0.17484 -0.17237</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.11565 -0.09830 -0.03864 -0.03448 -0.03359 -0.03176 -0.01621 -0.01468 0.02700 0.07183 0.07994 0.08408 0.08924 0.09074 0.09403 0.10185 0.10312 0.10605 0.10777 0.10935 0.11245 0.11725 0.12334 0.12428 0.12737 0.13018 0.13198 0.13663 0.13849 0.13955 0.14672 0.14933 0.15026 0.15570 0.16161 0.16989 0.17214 0.17434 0.17881 0.18515 0.19026 0.19237 0.19518 0.19617 0.19863 0.20331 0.20803 0.21100 0.21463 0.21795 0.22349 0.22659 0.23066 0.23231 0.23443 0.24166 0.24779 0.25305 0.25766 0.26120 0.26601 0.26745 0.27748 0.27961 0.28187 0.28403 0.29278 0.29533 0.30045 0.30306 0.30884 0.31154 0.31703 0.32106 0.32391 0.32619 0.33095 0.33120 0.33582 0.33988 0.34276 0.34792 0.35048 0.35296 0.35707 0.35967 0.36339 0.36776 0.36970 0.37243 0.37264 0.37647 0.37784 0.38650 0.38806 0.39447 0.39650 0.40050 0.40252 0.40810 0.40862 0.40965 0.41765 0.41930 0.42758 0.43173 0.43480 0.43670 0.44055 0.44870 0.45144 0.45280 0.46300 0.46794 0.47400 0.48038 0.48234 0.48875 0.49743 0.50049 0.50349 0.50471 0.51293 0.52493 0.53592 0.54537 0.55031 0.55331 0.56297 0.57155 0.58652 0.59893 0.59965 0.60651 0.61053 0.61110 0.61484 0.61779 0.62316 0.63315 0.63725 0.64490 0.64907 0.65732 0.66087 0.67328 0.68773 0.70541 0.70763 0.71565 0.72749 0.73355 0.74506 0.74634 0.75683 0.77182 0.77774 0.79621 0.80502 0.81607 0.82761 0.83642 0.84302 0.85270 0.85815 0.86405 0.87839 0.88594 0.89470 0.91240 0.91899 0.92424 0.92704 0.92912 0.93741 0.94399 0.95275 0.96512 0.97863 0.98105 0.99073 0.99854 1.01387 1.01618 1.02382 1.03280 1.04766 1.06366 1.06971 1.08272 1.09456 1.10149 1.10806 1.11953 1.12956 1.13698 1.14023 1.15168 1.15826 1.16314 1.17591 1.17842 1.19290 1.21980 1.23135 1.23766 1.24414 1.25411 1.28364 1.29191 1.30167 1.32971 1.33217 1.33615 1.36877 1.41702 1.44864 1.45679 1.46486 1.52607 1.53727 1.58305 1.62992 1.74561 1.78687 5.89305 5.91389 5.94830 8.89499 22.28290 22.30296 22.38485 22.49294 22.51783 22.54285 22.55989 22.56301 22.57161 22.57624 22.58220 22.58989 22.60505 22.62823 22.64049 22.66445 22.66759 22.67831 22.68128 22.68186 22.69440 22.70619 22.71139 22.75842 22.78690 22.79381 22.80956 31.55202 31.59262 41.55769 41.57726 217.81496</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="378">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.021143"
                                 y3="-0.704932"
                                 z3="1.283812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.651845"
                                 y3="-0.554953"
                                 z3="-1.109154">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.279853"
                                 y3="1.011811"
                                 z3="-0.630024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.670471"
                                 y3="-0.198602"
                                 z3="1.467196">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.419828"
                                 y3="1.542811"
                                 z3="0.138391">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.652989"
                                 y3="-1.871922"
                                 z3="0.601697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.435336"
                                 y3="-1.785829"
                                 z3="-0.796739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.596842"
                                 y3="0.303912"
                                 z3="-0.057564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.663651"
                                 y3="2.208891"
                                 z3="-1.090662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.94181"
                                 y3="2.099611"
                                 z3="1.33535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.353206"
                                 y3="-2.957458"
                                 z3="1.166296">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.911841"
                                 y3="-2.783423"
                                 z3="-1.671803">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.840013"
                                 y3="-3.956551"
                                 z3="0.292422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.621521"
                                 y3="-3.87032"
                                 z3="-1.111584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.426418"
                                 y3="3.397893"
                                 z3="-1.121163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.704116"
                                 y3="3.288093"
                                 z3="1.299654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.545847"
                                 y3="-0.727397"
                                 z3="0.220427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.138591"
                                 y3="1.520063"
                                 z3="-0.579891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.953007"
                                 y3="3.942133"
                                 z3="0.071725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.929059"
                                 y3="-0.559166"
                                 z3="0.038564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.52104"
                                 y3="1.693715"
                                 z3="-0.791878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.429724"
                                 y3="0.661157"
                                 z3="-0.471052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.006814"
                                 y3="1.375249"
                                 z3="1.335055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.755052"
                                 y3="1.367562"
                                 z3="-0.42946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.202321"
                                 y3="-1.192438"
                                 z3="-0.202574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.241926"
                                 y3="-0.93222"
                                 z3="1.568335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.206104"
                                 y3="1.037772"
                                 z3="-1.25376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.981729"
                                 y3="-0.580082"
                                 z3="-1.342021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.394874"
                                 y3="-1.837005"
                                 z3="0.836092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.881073"
                                 y3="-1.028411"
                                 z3="2.364131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.675534"
                                 y3="1.167065"
                                 z3="-1.649112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.167812"
                                 y3="2.005735"
                                 z3="-0.136158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.57876"
                                 y3="0.734392"
                                 z3="2.069295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.360092"
                                 y3="-0.881759"
                                 z3="1.984444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.25215"
                                 y3="1.807058"
                                 z3="-2.021754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.746406"
                                 y3="1.609426"
                                 z3="2.294469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.508502"
                                 y3="-3.014229"
                                 z3="2.248231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.731451"
                                 y3="-2.708547"
                                 z3="-2.748702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.391347"
                                 y3="-4.812618"
                                 z3="0.696357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.008733"
                                 y3="-4.66172"
                                 z3="-1.762569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.605403"
                                 y3="3.898938"
                                 z3="-2.079287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.099747"
                                 y3="3.703341"
                                 z3="2.233491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.456276"
                                 y3="2.346955"
                                 z3="-0.798948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.545048"
                                 y3="4.863804"
                                 z3="0.045444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.604393"
                                 y3="-1.389384"
                                 z3="0.266566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.88845"
                                 y3="2.645134"
                                 z3="-1.192174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="9.50605"
                                 y3="0.788622"
                                 z3="-0.622789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                        </bondArray>
                        <formula concise="C27H25ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.75409999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H25ClN2O2/c28-23-12-6-7-13-24(23)30-18-16-29(17-19-30)15-14-27(20-8-2-1-3-9-20)25(31)21-10-4-5-11-22(21)26(27)32/h1-13H,14-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,25,26,23,24,32,31,19,20,21,22,30,28,7,8,9,10,13,14,15,16,17,27,18,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(21,22)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s1s18;s18;s25s26;s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2254954 0.0527596 0.0469301</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= 344 345 346 346 351 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30381 NPrTT= 154481 LenC2= 22952 LenP2D= 68439.</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= 378 RedAO= T EigKep= 3.69D-04 NBF= 378</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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= 343 343 345 346 346 MxSgAt= 57 MxSgA2= 57.</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">-1761.53102901557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1761.55878227177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027753256202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1761.87625017822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317467906444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1761.89821561951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021965441292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02132005135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123104431836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02527427955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003954228204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02594842707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000674147520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02600516805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056740985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02601685482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011686768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02589791425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000118940573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02591235389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014439641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02590976975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002584140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02591277866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003008907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02591287098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02591287359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02591287367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.02591287378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</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">-1762.02591287</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.755418338971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.041863286306e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.753590249560e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      451852 IEndB=      451852 NGot=   402653184 MDV=   402361235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402361235 LenY=   402217910</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.63888860e-01 -5.93366556e-01 -1.36406894e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014623852 -0.043800705 0.006212903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003336565 0.013710354 0.083515060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023788631 0.021806125 -0.078506035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002073412 -0.019521245 -0.004658038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000448850 0.018774624 0.005464738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686157 -0.006015956 -0.001420991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008611976 0.006973912 0.003372522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004827442 0.010658277 0.007592241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001303263 0.011929908 0.005098022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001205769 0.009384787 0.006530581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002056627 -0.017406231 -0.081260878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021476177 -0.024817216 0.076689921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000619124 -0.008685507 -0.005035824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002039984 -0.011987544 -0.001153373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001598871 -0.002765113 -0.000502861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004682899 0.013314814 -0.005445003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003061472 0.012586918 0.007658428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013726771 -0.008334396 -0.003857851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002699911 -0.001421884 -0.011609279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001236201 -0.002326465 0.011836874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005223998 -0.010331437 0.010754457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002393848 -0.009268122 -0.012618701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003802783 -0.005145290 0.016243630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000394728 -0.003446426 -0.017029916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001499252 0.004889819 -0.007589868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002880401 0.004420841 0.007545327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012963904 0.027406317 -0.002178398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005490732 0.003561708 -0.001104744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006156923 0.009012721 -0.000185775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006214332 -0.004336770 0.001688019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004773185 0.010490412 -0.001948201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010016602 0.002974069 -0.000872244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001164925 -0.004444874 -0.001881883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002680014 -0.003405125 0.000465613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002083473 -0.001892615 -0.003696383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003146876 0.002873922 -0.002452448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002831565 -0.001924456 0.001691619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947544 -0.003249575 0.001465634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744282 -0.000815350 -0.003119273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000354943 0.001370053 -0.002952260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000500162 -0.001215563 0.003751785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001683920 0.000034476 0.002243117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000913129 0.001930096 -0.002310323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002205275 0.002082277 -0.003770565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301238 -0.000681105 0.000549760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000265998 -0.000467203 -0.000852043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157011 0.000364774 0.002726994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000525623 0.000598989 -0.002615156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001306055 -0.002811309 0.000669347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001085103 -0.002729693 -0.001235040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000787608 0.002103610 -0.004026009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001428683 0.001807628 0.003920813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003399859 0.002097026 -0.000761555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002976698 0.004583610 -0.000129486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000932884 -0.002641087 0.000120314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001399962 0.003755685 -0.000529979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004667672 0.000390512 -0.000497336</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083515060</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014548923</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">-1762.05036888152</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05041499816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046116637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05041424980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000748362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05041522031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000970515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05041529346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05041530612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05041530837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05041530848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05041530854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1762.05041531</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.754161427235e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.034178893898e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.715874534546e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      451852 IEndB=      451852 NGot=   402653184 MDV=   402361235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402361235 LenY=   402217910</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="378">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378</array>
                     <array dataType="xsd:string" dictRef="x:label" size="378">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="378">-100.696535 -18.775582 -18.775058 -14.010762 -13.991562 -10.005421 -10.005138 -9.957676 -9.952319 -9.943831 -9.943546 -9.943284 -9.942954 -9.941371 -9.941360 -9.941295 -9.928633 -9.927051 -9.922198 -9.920954 -9.919019 -9.917837 -9.912767 -9.908123 -9.908039 -9.907936 -9.907627 -9.906386 -9.905162 -9.905108 -9.904637 -9.902896 -9.175565 -7.001170 -6.987784 -6.987280 -0.971593 -0.967248 -0.872646 -0.835769 -0.824042 -0.791335 -0.787460 -0.761821 -0.751391 -0.720287 -0.713068 -0.695553 -0.693398 -0.675684 -0.673737 -0.663278 -0.647814 -0.616920 -0.604693 -0.589120 -0.584663 -0.552459 -0.552213 -0.543609 -0.538764 -0.531429 -0.517617 -0.509202 -0.499794 -0.478792 -0.469057 -0.454962 -0.443168 -0.440829 -0.435524 -0.430128 -0.424611 -0.419959 -0.415466 -0.412710 -0.406651 -0.403650 -0.399003 -0.396072 -0.391146 -0.390980 -0.388925 -0.378790 -0.377308 -0.376244 -0.366608 -0.359865 -0.353663 -0.351884 -0.350618 -0.342741 -0.336342 -0.334477 -0.328437 -0.325226 -0.323830 -0.320234 -0.316607 -0.312117 -0.308249 -0.306288 -0.302652 -0.296935 -0.291013 -0.280447 -0.261028 -0.260539 -0.259378 -0.243511 -0.235630 -0.227502 -0.219143 -0.217582 -0.209815 -0.170653 -0.165816 -0.125888 -0.106086 -0.041957 -0.040425 -0.039869 -0.033884 -0.027640 -0.024936 -0.011329 0.071963 0.079439 0.083814 0.087976 0.090619 0.091848 0.092243 0.095040 0.101491 0.105361 0.107501 0.113196 0.117833 0.119981 0.120642 0.126220 0.130045 0.131305 0.131810 0.135592 0.139573 0.144534 0.146037 0.148205 0.154391 0.158650 0.165856 0.168100 0.174810 0.176143 0.181359 0.185710 0.187400 0.189095 0.192088 0.196796 0.199495 0.203704 0.209117 0.210997 0.213694 0.217367 0.223026 0.225342 0.228252 0.230489 0.241750 0.243568 0.247764 0.252532 0.258917 0.261344 0.263674 0.270973 0.277269 0.278677 0.281957 0.288240 0.290946 0.294412 0.299918 0.307721 0.308239 0.312900 0.315537 0.317455 0.321290 0.327056 0.328877 0.330708 0.335740 0.338738 0.340988 0.348934 0.351305 0.354781 0.355916 0.359820 0.363385 0.365002 0.368595 0.370415 0.375417 0.377377 0.379928 0.383973 0.390320 0.392623 0.394805 0.397908 0.401186 0.404664 0.405754 0.408312 0.414952 0.418952 0.421635 0.428299 0.432699 0.435539 0.438841 0.441052 0.446330 0.453841 0.462148 0.467961 0.475115 0.478769 0.484609 0.486156 0.493390 0.499559 0.505793 0.508361 0.510682 0.529693 0.533679 0.536109 0.541934 0.555212 0.561780 0.569933 0.585671 0.588427 0.590633 0.595462 0.598389 0.604688 0.612747 0.613813 0.618808 0.622533 0.635315 0.638428 0.647528 0.653768 0.657711 0.672319 0.687557 0.698885 0.705374 0.717618 0.724702 0.737763 0.742002 0.753469 0.767157 0.789386 0.794401 0.802731 0.818689 0.821391 0.827073 0.835481 0.844940 0.850402 0.861028 0.869856 0.885824 0.891749 0.904285 0.915317 0.916309 0.923856 0.929156 0.941097 0.947021 0.951806 0.968044 0.973137 0.976033 0.981916 0.995820 1.003041 1.015305 1.017065 1.033288 1.045239 1.058958 1.061584 1.078777 1.092933 1.096186 1.114002 1.124780 1.130192 1.134384 1.147848 1.148946 1.159052 1.165103 1.166225 1.176451 1.191698 1.211055 1.225375 1.226868 1.237035 1.250911 1.274849 1.281960 1.294866 1.318693 1.326471 1.329860 1.360479 1.417680 1.443925 1.446435 1.468083 1.520594 1.539188 1.577316 1.612317 1.733681 1.787530 5.896951 5.919707 5.954373 8.840465 22.272650 22.290959 22.374923 22.484952 22.514374 22.539795 22.548374 22.552147 22.560821 22.572953 22.574848 22.582361 22.598858 22.622490 22.634291 22.650355 22.654011 22.669888 22.673047 22.680141 22.688822 22.693103 22.694516 22.739181 22.766580 22.774302 22.783316 31.552962 31.579483 41.553687 41.576566 217.744149</array>
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                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.75409999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H25ClN2O2/c28-23-12-6-7-13-24(23)30-18-16-29(17-19-30)15-14-27(20-8-2-1-3-9-20)25(31)21-10-4-5-11-22(21)26(27)32/h1-13H,14-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,25,26,23,24,32,31,19,20,21,22,30,28,7,8,9,10,13,14,15,16,17,27,18,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(21,22)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s1s18;s18;s25s26;s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;s32;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H25ClN2O2)]</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="5.98744"
                        y3="-2.39602"
                        z3="0.74753"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.89865"
                        y3="-0.55791"
                        z3="2.52854"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.1700"
                        y3="-0.25162"
                        z3="-2.23315"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.35653"
                        y3="0.05215"
                        z3="0.62212"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.2027"
                        y3="0.13072"
                        z3="0.11771"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.50983"
                        y3="0.28168"
                        z3="0.19461"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.03836"
                        y3="0.73825"
                        z3="0.43395"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.04246"
                        y3="-0.43033"
                        z3="0.60342"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.89281"
                        y3="0.35124"
                        z3="-0.72773"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.28416"
                        y3="-0.85004"
                        z3="1.35028"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.02114"
                        y3="-0.70493"
                        z3="1.28381"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.65185"
                        y3="-0.55495"
                        z3="-1.10915"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.27985"
                        y3="1.01181"
                        z3="-0.63002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.67047"
                        y3="-0.1986"
                        z3="1.4672"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.41983"
                        y3="1.54281"
                        z3="0.13839"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.65299"
                        y3="-1.87192"
                        z3="0.6017"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.43534"
                        y3="-1.78583"
                        z3="-0.79674"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.59684"
                        y3="0.30391"
                        z3="-0.05756"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.66365"
                        y3="2.20889"
                        z3="-1.09066"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.94181"
                        y3="2.09961"
                        z3="1.33535"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.35321"
                        y3="-2.95746"
                        z3="1.1663"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.91184"
                        y3="-2.78342"
                        z3="-1.6718"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.84001"
                        y3="-3.95655"
                        z3="0.29242"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.62152"
                        y3="-3.87032"
                        z3="-1.11158"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.42642"
                        y3="3.39789"
                        z3="-1.12116"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.70412"
                        y3="3.28809"
                        z3="1.29965"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.54585"
                        y3="-0.7274"
                        z3="0.22043"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.13859"
                        y3="1.52006"
                        z3="-0.57989"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.95301"
                        y3="3.94213"
                        z3="0.07173"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.92906"
                        y3="-0.55917"
                        z3="0.03856"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.52104"
                        y3="1.69372"
                        z3="-0.79188"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.42972"
                        y3="0.66116"
                        z3="-0.47105"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.00681"
                        y3="1.37525"
                        z3="1.33506"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.75505"
                        y3="1.36756"
                        z3="-0.42946"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.20232"
                        y3="-1.19244"
                        z3="-0.20257"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.24193"
                        y3="-0.93222"
                        z3="1.56834"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.2061"
                        y3="1.03777"
                        z3="-1.25376"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.98173"
                        y3="-0.58008"
                        z3="-1.34202"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.39487"
                        y3="-1.83701"
                        z3="0.83609"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.88107"
                        y3="-1.02841"
                        z3="2.36413"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.67553"
                        y3="1.16707"
                        z3="-1.64911"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.16781"
                        y3="2.00574"
                        z3="-0.13616"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.57876"
                        y3="0.73439"
                        z3="2.06929"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.36009"
                        y3="-0.88176"
                        z3="1.98444"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.25215"
                        y3="1.80706"
                        z3="-2.02175"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.74641"
                        y3="1.60943"
                        z3="2.29447"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.5085"
                        y3="-3.01423"
                        z3="2.24823"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.73145"
                        y3="-2.70855"
                        z3="-2.7487"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.39135"
                        y3="-4.81262"
                        z3="0.69636"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.00873"
                        y3="-4.66172"
                        z3="-1.76257"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.6054"
                        y3="3.89894"
                        z3="-2.07929"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.09975"
                        y3="3.70334"
                        z3="2.23349"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.45628"
                        y3="2.34696"
                        z3="-0.79895"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.54505"
                        y3="4.8638"
                        z3="0.04544"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.60439"
                        y3="-1.38938"
                        z3="0.26657"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.88845"
                        y3="2.64513"
                        z3="-1.19217"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.50605"
                        y3="0.78862"
                        z3="-0.62279"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
               </bondArray>
               <formula concise="C27H25ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.75409999999965</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/C27H25ClN2O2/c28-23-12-6-7-13-24(23)30-18-16-29(17-19-30)15-14-27(20-8-2-1-3-9-20)25(31)21-10-4-5-11-22(21)26(27)32/h1-13H,14-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,25,26,23,24,32,31,19,20,21,22,30,28,7,8,9,10,13,14,15,16,17,27,18,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(21,22)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s1s18;s18;s25s26;s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;s32;/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-22918.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=000210715-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">3 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000152 0.000042 0.070159 0.022849</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.180542e-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">3109.7025836636</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">378</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">880</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">378</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H25ClN2O2</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="-5.685557"
                                 y3="-2.258518"
                                 z3="-0.500905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.209693"
                                 y3="-0.597547"
                                 z3="-2.405897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.498046"
                                 y3="-0.016634"
                                 z3="2.332724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.034574"
                                 y3="0.154441"
                                 z3="-0.526048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.878474"
                                 y3="0.284937"
                                 z3="-0.019549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.834794"
                                 y3="0.375785"
                                 z3="-0.122173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.366355"
                                 y3="0.830252"
                                 z3="-0.383148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3605"
                                 y3="-0.337759"
                                 z3="-0.483709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.564304"
                                 y3="0.533765"
                                 z3="0.806117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.971711"
                                 y3="-0.779746"
                                 z3="-1.199642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.334776"
                                 y3="-0.6750"
                                 z3="-1.155169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.97399"
                                 y3="-0.386978"
                                 z3="1.226435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.946235"
                                 y3="1.19921"
                                 z3="0.674795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.353038"
                                 y3="-0.124517"
                                 z3="-1.349624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.755164"
                                 y3="1.630508"
                                 z3="-0.139691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.959207"
                                 y3="-1.806762"
                                 z3="-0.409801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.746516"
                                 y3="-1.63998"
                                 z3="0.982088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.270621"
                                 y3="0.479278"
                                 z3="0.149251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.00812"
                                 y3="2.362941"
                                 z3="1.049105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.2780"
                                 y3="2.114438"
                                 z3="-1.367558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.648875"
                                 y3="-2.928225"
                                 z3="-0.913929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.217574"
                                 y3="-2.590434"
                                 z3="1.91092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.130219"
                                 y3="-3.880328"
                                 z3="0.013773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.916707"
                                 y3="-3.713086"
                                 z3="1.411218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.780596"
                                 y3="3.545417"
                                 z3="1.010368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.050027"
                                 y3="3.296692"
                                 z3="-1.401077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.228802"
                                 y3="-0.558209"
                                 z3="-0.06754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.800895"
                                 y3="1.727442"
                                 z3="0.603382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.30795"
                                 y3="4.0170"
                                 z3="-0.212735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.610044"
                                 y3="-0.368535"
                                 z3="0.108088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.181239"
                                 y3="1.924224"
                                 z3="0.808778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.099241"
                                 y3="0.882736"
                                 z3="0.549187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.33724"
                                 y3="1.415549"
                                 z3="-1.318739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.090794"
                                 y3="1.509675"
                                 z3="0.444031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.516628"
                                 y3="-1.054397"
                                 z3="0.363667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.552953"
                                 y3="-0.895011"
                                 z3="-1.419217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.870455"
                                 y3="1.243227"
                                 z3="1.290714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.658906"
                                 y3="-0.360584"
                                 z3="1.472302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.088859"
                                 y3="-1.73513"
                                 z3="-0.630193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.573168"
                                 y3="-1.018459"
                                 z3="-2.202823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.337541"
                                 y3="1.415075"
                                 z3="1.684493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.827639"
                                 y3="2.162675"
                                 z3="0.125239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.255595"
                                 y3="0.772169"
                                 z3="-2.003742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.049749"
                                 y3="-0.830086"
                                 z3="-1.825641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.596209"
                                 y3="2.017786"
                                 z3="2.002485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.075709"
                                 y3="1.572466"
                                 z3="-2.296922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.800412"
                                 y3="-3.047331"
                                 z3="-1.991321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.041075"
                                 y3="-2.45333"
                                 z3="2.982326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.673359"
                                 y3="-4.762385"
                                 z3="-0.342538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.299465"
                                 y3="-4.469607"
                                 z3="2.104903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.966554"
                                 y3="4.098311"
                                 z3="1.938168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.44617"
                                 y3="3.655216"
                                 z3="-2.357915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.111232"
                                 y3="2.559721"
                                 z3="0.773579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.907525"
                                 y3="4.933755"
                                 z3="-0.240131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.292781"
                                 y3="-1.204698"
                                 z3="-0.070869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.5397"
                                 y3="2.899751"
                                 z3="1.155591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.174031"
                                 y3="1.02747"
                                 z3="0.696251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                        </bondArray>
                        <formula concise="C27H25ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.75409999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H25ClN2O2/c28-23-12-6-7-13-24(23)30-18-16-29(17-19-30)15-14-27(20-8-2-1-3-9-20)25(31)21-10-4-5-11-22(21)26(27)32/h1-13H,14-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,25,26,23,24,32,31,19,20,21,22,30,28,7,8,9,10,13,14,15,16,17,27,18,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(21,22)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s1s18;s18;s25s26;s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2254954 0.0527596 0.0469301</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= 30381 NPrTT= 154481 LenC2= 22952 LenP2D= 68439.</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= 378 RedAO= T EigKep= 3.69D-04 NBF= 378</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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= 343 344 344 346 346 MxSgAt= 57 MxSgA2= 57.</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">-1761.56748415659</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1761.71965470284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152170546249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1761.83397119252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114316489686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1760.94361205406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.890359138462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1761.97821870389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.034606649828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.04723346740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069014763510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05043490227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003201434871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05050485909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069956819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05055155249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046693401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05055981735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008264861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05036790213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000191915220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05038025066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012348533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05037597763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004273037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05038070801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004730382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05038088420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05038088783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05038088810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05038088817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.05038088812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-1762.05038089</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.754161564266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.034178899796e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.715874469139e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      452476 IEndB=      452476 NGot=   402653184 MDV=   402360611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402360611 LenY=   402217286</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 402652232 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 620000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 7.02D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 2.67D+02 4.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 8.15D-01 9.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 4.75D-04 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 9.07D-08 2.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 1.26D-11 2.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 5.26D-15 4.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 819 with 174 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 330.62 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">389.450 -21.923 345.206 -12.809 12.366 257.197</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">576.814 -51.584 642.200 -37.423 46.227 602.323</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">PT16773.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T20:53:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-100.69653 -18.77558 -18.77506 -14.01077 -13.99158 -10.00542 -10.00514 -9.95768 -9.95232 -9.94383 -9.94355 -9.94329 -9.94296 -9.94137 -9.94136 -9.94130 -9.92863 -9.92705 -9.92220 -9.92096 -9.91902 -9.91784 -9.91277 -9.90812 -9.90804 -9.90793 -9.90762 -9.90639 -9.90516 -9.90510 -9.90463 -9.90289 -9.17556 -7.00117 -6.98778 -6.98728 -0.97159 -0.96725 -0.87265 -0.83577 -0.82404 -0.79134 -0.78746 -0.76182 -0.75139 -0.72029 -0.71307 -0.69555 -0.69340 -0.67568 -0.67374 -0.66328 -0.64781 -0.61692 -0.60470 -0.58912 -0.58466 -0.55246 -0.55221 -0.54361 -0.53876 -0.53143 -0.51762 -0.50920 -0.49979 -0.47879 -0.46905 -0.45496 -0.44317 -0.44083 -0.43553 -0.43013 -0.42461 -0.41996 -0.41547 -0.41271 -0.40665 -0.40365 -0.39900 -0.39607 -0.39115 -0.39098 -0.38893 -0.37879 -0.37731 -0.37624 -0.36661 -0.35987 -0.35366 -0.35189 -0.35062 -0.34274 -0.33634 -0.33448 -0.32844 -0.32523 -0.32383 -0.32023 -0.31661 -0.31212 -0.30825 -0.30629 -0.30265 -0.29693 -0.29101 -0.28045 -0.26103 -0.26054 -0.25938 -0.24351 -0.23563 -0.22750 -0.21914 -0.21758 -0.20982 -0.17066 -0.16582</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.12589 -0.10609 -0.04195 -0.04042 -0.03986 -0.03389 -0.02764 -0.02494 -0.01133 0.07196 0.07945 0.08381 0.08798 0.09062 0.09185 0.09224 0.09504 0.10149 0.10536 0.10750 0.11319 0.11783 0.11997 0.12064 0.12622 0.13005 0.13130 0.13181 0.13559 0.13957 0.14453 0.14604 0.14820 0.15439 0.15865 0.16586 0.16809 0.17481 0.17614 0.18136 0.18571 0.18739 0.18909 0.19208 0.19679 0.19949 0.20370 0.20912 0.21099 0.21369 0.21737 0.22302 0.22534 0.22825 0.23049 0.24175 0.24357 0.24775 0.25254 0.25892 0.26134 0.26368 0.27097 0.27726 0.27866 0.28193 0.28824 0.29096 0.29441 0.29991 0.30772 0.30823 0.31290 0.31553 0.31745 0.32130 0.32706 0.32888 0.33071 0.33575 0.33874 0.34098 0.34895 0.35131 0.35478 0.35592 0.35982 0.36339 0.36502 0.36859 0.37042 0.37542 0.37737 0.37992 0.38398 0.39032 0.39262 0.39481 0.39789 0.40122 0.40466 0.40575 0.40831 0.41494 0.41897 0.42164 0.42830 0.43270 0.43554 0.43885 0.44106 0.44633 0.45384 0.46215 0.46796 0.47511 0.47877 0.48461 0.48616 0.49340 0.49955 0.50578 0.50836 0.51070 0.52969 0.53368 0.53611 0.54193 0.55521 0.56179 0.56993 0.58567 0.58844 0.59063 0.59546 0.59839 0.60470 0.61274 0.61382 0.61881 0.62254 0.63531 0.63844 0.64752 0.65377 0.65773 0.67233 0.68756 0.69889 0.70538 0.71762 0.72471 0.73774 0.74200 0.75347 0.76715 0.78939 0.79439 0.80274 0.81870 0.82139 0.82707 0.83548 0.84494 0.85041 0.86104 0.86985 0.88581 0.89175 0.90428 0.91531 0.91631 0.92385 0.92915 0.94110 0.94700 0.95181 0.96804 0.97314 0.97603 0.98192 0.99582 1.00303 1.01531 1.01707 1.03328 1.04524 1.05894 1.06159 1.07878 1.09294 1.09619 1.11400 1.12477 1.13019 1.13437 1.14784 1.14894 1.15905 1.16510 1.16622 1.17645 1.19170 1.21106 1.22538 1.22686 1.23703 1.25090 1.27484 1.28196 1.29486 1.31870 1.32647 1.32986 1.36048 1.41768 1.44392 1.44643 1.46808 1.52060 1.53919 1.57731 1.61230 1.73368 1.78753 5.89698 5.91971 5.95437 8.84046 22.27265 22.29096 22.37492 22.48495 22.51438 22.53979 22.54837 22.55215 22.56083 22.57295 22.57485 22.58236 22.59886 22.62249 22.63429 22.65036 22.65401 22.66989 22.67305 22.68014 22.68883 22.69310 22.69452 22.73919 22.76658 22.77430 22.78332 31.55295 31.57948 41.55369 41.57657 217.74415</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.067497 -0.174125 -0.173240 -0.080010 -0.166173 -0.053287 -0.458078 -0.355019 -0.368423 -0.365421 -0.096359 -0.118734 -0.422725 -0.403683 0.419821 0.267598 0.275616 0.532835 -0.399601 -0.393933 -0.382622 -0.385215 -0.211129 -0.210301 -0.238100 -0.239390 -0.297367 -0.340534 -0.239674 -0.222050 -0.242707 -0.247784 0.255803 0.240449 0.197174 0.229692 0.212665 0.197466 0.195750 0.211481 0.227524 0.203508 0.214091 0.230821 0.277638 0.279470 0.279612 0.279752 0.241594 0.241625 0.226594 0.227059 0.249001 0.229370 0.250812 0.225844 0.232516</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.067497 -0.174125 -0.173240 -0.080010 -0.166173 -0.053287 0.038174 0.071847 0.041709 0.041809 -0.096359 -0.118734 0.008306 0.041229 0.419821 0.267598 0.275616 0.532835 -0.121963 -0.114463 -0.103010 -0.105463 0.030465 0.031324 -0.011505 -0.012330 -0.297367 -0.091534 -0.010305 0.028761 -0.016863 -0.015267</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.10485983e+00 -3.41050739e-01 3.51215808e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.89449718e+02 -2.19232283e+01 3.45206448e+02 -1.28089435e+01 1.23655774e+01 2.57197275e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.5112 -0.6498 -0.0009 -0.0003 0.0010 3.9621 11.8036 16.7576 22.7018</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">11.7536 16.1066 22.4946 24.5769 27.2751 41.3309 64.2018 82.4171 86.9149 105.2051 110.3756 130.1460 146.3660 164.7920 175.1115 183.5601 207.8652 222.4154 230.7081 237.5487 245.9769 267.3603 284.5461 297.2611 305.9717 322.3571 327.3332 373.2597 378.5434 402.9617 403.2766 407.2902 447.1738 448.2447 457.0461 472.1892 490.6682 514.3587 525.1951 530.0263 548.7152 564.5255 591.4673 614.8028 620.8198 657.0181 659.4006 680.0440 683.8746 703.4182 707.9992 711.2234 730.9815 749.9169 752.6595 769.5004 775.0741 786.5214 802.4303 839.4741 847.4933 852.0997 862.3713 873.2309 910.4206 921.7565 926.9183 933.6711 939.0580 955.3063 961.3734 969.3953 983.4502 988.8321 989.3092 1000.2369 1003.8686 1011.0915 1011.8625 1013.1993 1032.6452 1042.0910 1050.6992 1064.5276 1069.7147 1078.0125 1082.1887 1092.5148 1107.3384 1120.7575 1129.1553 1143.0986 1151.1922 1165.1798 1170.3648 1174.9245 1175.1476 1180.6360 1182.8925 1203.5693 1204.6604 1234.0339 1239.8840 1247.8009 1265.8061 1276.8531 1281.8546 1296.7629 1301.4857 1312.9254 1329.5961 1339.1761 1344.9593 1358.5080 1364.5316 1373.6710 1374.7156 1377.7755 1394.0373 1407.7334 1427.9694 1434.0869 1448.5632 1452.0464 1453.1009 1454.8557 1455.5761 1460.0690 1465.7740 1480.6505 1481.3050 1482.4151 1559.0093 1584.0544 1587.4224 1600.5465 1605.2133 1606.0261 1621.0912 1644.6202 2845.2959 2867.1490 2878.8406 2903.5972 2922.5790 3014.5382 3029.8464 3037.8485 3049.0327 3055.0347 3082.1960 3100.2018 3124.7818 3132.8965 3134.9027 3137.7133 3149.1161 3150.4621 3151.4548 3157.0613 3161.0454 3162.8285 3166.4862 3172.3983 3174.3998</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">6.2284 5.9992 4.8927 5.4587 4.7815 6.2114 4.8457 4.1545 4.4896 4.5166 5.5048 5.0075 7.6351 6.7310 4.6361 3.1045 3.1071 4.2878 5.9541 4.5388 5.1223 2.2144 5.0414 5.2355 3.3875 2.6917 8.5593 3.1459 4.5454 2.9755 2.8946 2.9615 3.3740 4.4034 4.2040 3.1600 3.9978 4.1813 7.4640 7.1447 3.6565 5.9993 5.0062 6.3132 2.8788 4.1993 4.1861 5.8784 4.3204 3.6556 1.9287 3.5919 4.1247 1.5099 1.6282 1.9055 2.8981 1.4740 3.4397 1.4813 1.7314 2.4383 1.2651 5.7057 1.4713 3.5049 1.4672 1.5978 2.6389 2.9199 2.9115 1.3362 1.5254 2.0975 2.3940 1.3231 3.2028 4.5108 1.3627 2.0730 2.3898 2.3176 1.7839 2.2953 2.5424 2.0665 2.3652 1.9204 2.2342 1.8759 4.0742 2.7472 3.0640 2.3370 1.1617 1.1639 1.2709 2.0176 2.0210 1.1446 1.1309 1.4356 1.4393 2.9923 1.5365 1.4147 1.5907 1.4236 1.2408 1.3301 1.3740 1.3156 1.5929 1.6155 2.3671 3.0411 2.4240 1.5319 1.4126 7.8677 2.4620 2.2616 1.1307 2.4868 1.3652 1.5865 1.1153 1.1491 1.1158 2.3339 1.8030 1.2409 5.9065 7.8717 6.0887 7.6740 5.8769 6.7699 9.2987 12.2276 1.0704 1.0708 1.0692 1.0685 1.0711 1.0606 1.0868 1.0899 1.0902 1.0904 1.1030 1.0900 1.0848 1.0856 1.0887 1.0864 1.0928 1.0893 1.0902 1.0952 1.0940 1.0956 1.1010 1.1004 1.1003</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0005 0.0009 0.0015 0.0019 0.0021 0.0063 0.0118 0.0166 0.0200 0.0295 0.0395 0.0500 0.0964 0.1077 0.0838 0.0616 0.0791 0.1250 0.1867 0.1509 0.1826 0.0933 0.2405 0.2726 0.1868 0.1648 0.5403 0.2582 0.3838 0.2847 0.2774 0.2895 0.3975 0.5213 0.5174 0.4151 0.5671 0.6518 1.2130 1.1826 0.6487 1.1265 1.0318 1.4060 0.6537 1.0680 1.0724 1.6017 1.1905 1.0657 0.5696 1.0705 1.2986 0.5003 0.5434 0.6648 1.0258 0.5372 1.3049 0.6150 0.7327 1.0431 0.5543 2.5634 0.7185 1.7545 0.7427 0.8207 1.3711 1.5700 1.5854 0.7398 0.8692 1.2084 1.3805 0.7799 1.9017 2.7170 0.8220 1.2538 1.5015 1.4829 1.1603 1.5325 1.7141 1.4149 1.6320 1.3505 1.6141 1.3883 3.0605 2.1150 2.3924 1.8694 0.9375 0.9467 1.0341 1.6570 1.6661 0.9769 0.9670 1.2880 1.3036 2.7450 1.4505 1.3589 1.5400 1.4105 1.2384 1.3509 1.4312 1.3901 1.6976 1.7567 2.5967 3.3810 2.6991 1.7134 1.6174 9.1863 2.9578 2.7404 1.3979 3.0892 1.6984 1.9784 1.3923 1.4433 1.4124 3.0147 2.3310 1.6067 8.4582 11.6374 9.0398 11.5826 8.9221 10.2882 14.3975 19.4860 5.1056 5.1864 5.2210 5.3074 5.3904 5.6787 5.8782 5.9261 5.9715 5.9958 6.1739 6.1723 6.2406 6.2778 6.3037 6.3020 6.3849 6.3701 6.3793 6.4313 6.4408 6.4571 6.5044 6.5248 6.5328</array>
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         </module>
      </module>
   </module>
</module>
