<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219083</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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)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="-2.24577"
                        y3="4.77093"
                        z3="-0.63686"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.13279"
                        y3="0.00498"
                        z3="0.33227"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.98503"
                        y3="0.58965"
                        z3="-1.2716"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.62879"
                        y3="0.41359"
                        z3="1.40962"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.6729"
                        y3="1.18914"
                        z3="2.13802"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.69046"
                        y3="-0.68653"
                        z3="-1.03898"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.27785"
                        y3="-0.27772"
                        z3="-0.66502"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.50629"
                        y3="-0.35497"
                        z3="-0.29738"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.70486"
                        y3="-0.7675"
                        z3="0.6100"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.01532"
                        y3="-1.54987"
                        z3="-1.13565"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.36138"
                        y3="0.2392"
                        z3="0.53869"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.77237"
                        y3="-1.17384"
                        z3="-1.9585"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.14001"
                        y3="0.55945"
                        z3="-0.33296"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.92943"
                        y3="-1.24617"
                        z3="-0.18883"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.41855"
                        y3="-0.45089"
                        z3="-1.79943"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.24451"
                        y3="0.37482"
                        z3="1.4620"/>
                  <atom elementType="C"
                        id="a17"
                        x3="8.14336"
                        y3="-0.61709"
                        z3="0.50833"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.75602"
                        y3="-0.44139"
                        z3="-0.80812"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.09932"
                        y3="-0.48402"
                        z3="-1.55276"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.68437"
                        y3="1.04953"
                        z3="-0.36748"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.77394"
                        y3="-1.39071"
                        z3="0.0834"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.97725"
                        y3="1.30375"
                        z3="0.14826"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.08024"
                        y3="-1.36381"
                        z3="0.61329"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.83271"
                        y3="2.14988"
                        z3="-0.60722"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.99134"
                        y3="-2.54543"
                        z3="0.28856"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.40374"
                        y3="2.59388"
                        z3="0.44908"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.59622"
                        y3="-2.44287"
                        z3="1.3274"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.29806"
                        y3="3.43305"
                        z3="-0.32402"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.52118"
                        y3="-3.6337"
                        z3="0.9846"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.56179"
                        y3="3.68615"
                        z3="0.20577"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.81742"
                        y3="-3.59082"
                        z3="1.50571"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.35581"
                        y3="-1.57018"
                        z3="1.30636"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.7775"
                        y3="-2.39925"
                        z3="-0.46621"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.81345"
                        y3="-1.88705"
                        z3="-1.82394"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.68777"
                        y3="1.15111"
                        z3="1.08168"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.06795"
                        y3="-0.48071"
                        z3="1.3306"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.0579"
                        y3="-0.41996"
                        z3="-2.72686"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.40008"
                        y3="-2.07378"
                        z3="-2.49275"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.30892"
                        y3="0.91423"
                        z3="0.31528"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.38564"
                        y3="1.38635"
                        z3="-1.03566"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.85885"
                        y3="-0.89758"
                        z3="-1.24239"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.99665"
                        y3="-2.34519"
                        z3="-0.22277"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.43184"
                        y3="0.48793"
                        z3="-2.39392"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.2830"
                        y3="-1.28336"
                        z3="-2.52545"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.70462"
                        y3="-1.31504"
                        z3="1.14964"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.82428"
                        y3="-0.08019"
                        z3="-0.17128"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.09987"
                        y3="1.47908"
                        z3="-0.88203"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.66761"
                        y3="-1.31076"
                        z3="-0.11874"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.70043"
                        y3="0.44649"
                        z3="-0.14752"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.13076"
                        y3="0.28834"
                        z3="-2.35676"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.22705"
                        y3="-1.46309"
                        z3="-2.07182"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.82588"
                        y3="2.01562"
                        z3="-0.99847"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.96474"
                        y3="-2.59818"
                        z3="-0.07608"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.39904"
                        y3="2.7650"
                        z3="0.86734"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.60485"
                        y3="-2.3989"
                        z3="1.74328"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.90862"
                        y3="-4.52437"
                        z3="1.12841"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.88741"
                        y3="4.70074"
                        z3="0.4249"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.21838"
                        y3="-4.4419"
                        z3="2.05117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <formula concise="C24H27ClN2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.7863999999997</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/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,31,18,25,27,30,26,14,10,11,15,19,12,13,17,24,28,9,21,20,23,22,16,8,1,6,7,5,3,4,2/E:(9,10)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58ClSOOO1NNCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s6s10;s6s11;s9;s6;s4s5s9;s4s14;s15;s7s18;s7;s7;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s3;s18;s18;s19;s19;s24;s25;s26;s27;s29;s30;s31;/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-6033.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=000219083.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219083</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">3 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 29 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">28 22 23 8 47 16 17 16 12 13 15 19 20 21 9 10 11 14 16 32 12 33 34 13 35 36 37 38 39 40 17 41 42 18 43 44 45 46 19 48 49 50 51 22 24 23 25 26 27 28 52 29 53 30 54 31 55 30 31 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.7306 1.7481 1.7494 1.439 0.9778 1.3858 1.4627 1.2029 1.5012 1.501 1.5005 1.4898 1.4196 1.43 1.5589 1.54 1.5372 1.5385 1.5238 1.1185 1.5373 1.1073 1.1065 1.5343 1.1104 1.1097 1.1137 1.1108 1.1121 1.1126 1.5347 1.112 1.1016 1.537 1.1113 1.1129 1.1016 1.1017 1.5365 1.113 1.1081 1.1153 1.1155 1.415 1.4119 1.4099 1.4099 1.3917 1.393 1.394 1.0885 1.3963 1.0907 1.4004 1.0931 1.3986 1.0919 1.3935 1.3977 1.0905 1.0879 1.0875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">22 8 16 12 12 13 19 19 20 3 3 3 9 9 10 8 8 8 14 14 16 8 8 8 12 12 33 8 8 8 13 13 35 6 6 6 10 10 37 6 6 6 11 11 39 9 9 9 17 17 41 6 6 6 18 18 43 4 4 5 4 4 4 14 14 45 15 15 15 19 19 48 7 7 7 18 18 50 7 7 22 7 7 23 2 2 20 2 2 21 20 20 28 21 21 29 22 22 30 23 23 31 1 1 24 25 25 31 26 26 28 27 27 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">23 47 17 13 15 15 20 21 21 9 10 11 10 11 11 14 16 32 16 32 32 12 33 34 33 34 34 13 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 5 9 9 14 45 46 45 46 46 19 48 49 48 49 49 18 50 51 50 51 51 22 24 24 23 25 25 20 26 26 21 27 27 28 52 52 29 53 53 30 54 54 31 55 55 24 30 30 31 56 56 28 57 57 29 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">101.5667 111.4982 110.7926 109.9826 110.5767 111.2159 118.7419 118.588 121.2396 108.1805 104.2936 111.2414 110.894 110.9994 111.0099 113.0849 113.5385 108.2017 103.985 110.3884 107.4815 111.0595 109.5461 110.1861 109.7284 108.951 107.2904 111.3822 111.3762 109.5314 109.9002 109.2886 105.1612 109.5266 112.8076 108.4239 109.1214 109.2833 107.6103 109.4126 108.3712 112.7049 109.2886 109.7665 107.2196 105.4376 110.1151 112.0233 110.616 112.0034 106.7046 108.7765 113.1808 108.4447 110.4226 109.4088 106.5234 118.4887 110.7076 130.8013 106.8869 105.4851 104.7221 114.0644 114.1049 110.6703 110.816 109.5075 110.5558 110.3619 110.7949 104.6335 113.514 108.1414 107.9527 110.7806 110.4855 105.613 120.3983 121.3518 118.2297 120.2154 121.4001 118.3724 120.588 117.6073 121.6917 120.7967 117.747 121.4029 118.7833 121.5227 119.6924 120.0158 120.8907 119.0861 120.0823 120.4554 119.4598 119.662 120.4118 119.9255 118.1565 118.6689 123.173 120.9214 119.286 119.7907 118.0107 120.8291 121.1601 119.6078 120.0653 120.3263</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="179">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="179">23 23 22 22 47 47 47 17 17 16 16 16 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 20 20 20 21 21 21 19 19 21 21 19 19 20 20 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 8 8 8 16 16 16 32 32 32 8 8 14 14 32 32 8 8 8 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 41 41 41 42 42 42 6 6 6 43 43 43 44 44 44 15 15 15 48 48 48 49 49 49 7 7 24 24 7 7 22 22 7 7 25 25 7 7 23 23 2 2 20 20 2 2 21 21 20 20 52 52 21 21 53 53 22 22 54 54 23 23 55 55 1 1 24 24 25 25 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="179">2 2 2 2 3 3 3 4 4 4 4 4 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="179">22 22 23 23 8 8 8 16 16 17 17 17 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="179">20 26 21 27 9 10 11 5 9 14 45 46 10 37 38 10 37 38 11 39 40 11 39 40 18 43 44 18 43 44 18 50 51 18 50 51 22 24 22 24 23 25 23 25 14 16 32 14 16 32 14 16 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 17 41 42 17 41 42 17 41 42 4 5 4 5 4 5 6 37 38 6 37 38 6 37 38 6 39 40 6 39 40 6 39 40 4 45 46 4 45 46 4 45 46 19 48 49 19 48 49 19 48 49 7 50 51 7 50 51 7 50 51 2 26 2 26 28 52 28 52 2 27 2 27 29 53 29 53 30 54 30 54 31 55 31 55 1 30 1 30 31 56 31 56 28 57 28 57 29 58 29 58 26 57 26 57 27 58 27 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="179">29.531 -154.2698 -28.3701 154.2505 -77.2001 164.6979 44.9632 -178.0875 2.4149 7.1972 -114.558 128.601 62.784 -58.9632 -178.0423 -173.9988 64.2541 -54.8251 -62.6611 178.2557 59.7603 174.497 55.4139 -63.0815 160.3381 -76.5347 41.4317 -77.1624 45.9648 163.9313 85.0755 -38.2723 -152.0929 -81.453 155.1991 41.3786 162.5704 -15.7655 -31.2718 150.3923 -161.2881 17.4259 32.5334 -148.7526 -52.3019 65.8763 -174.9042 61.4966 179.6749 -61.1057 -174.6134 -56.4352 62.7843 -67.7324 170.8987 53.0878 176.0423 54.6734 -63.1375 52.1583 -69.2106 172.9785 63.3788 -59.7007 -175.604 -176.1055 60.815 -55.0884 -52.2817 -175.3612 68.7355 138.0722 18.7217 -99.8559 14.462 -104.8885 136.5338 -100.5513 140.0983 21.5206 -134.156 46.4273 -10.8415 169.7418 106.2135 -73.2031 -57.2629 66.6729 -175.9052 63.999 -172.0652 -54.6432 -178.8085 -54.8727 62.5492 57.273 175.787 -66.8875 -178.8075 -60.2935 57.032 -63.886 54.628 171.9534 -13.5857 102.5912 -128.8491 105.4318 -138.3913 -9.8316 -135.6704 -19.4935 109.0662 -168.7387 -46.7602 68.0171 66.4949 -171.5266 -56.7493 -50.4386 71.5399 -173.6829 -171.5942 -49.7037 66.9803 66.9285 -171.181 -54.497 -48.4879 73.4026 -169.9134 -3.9479 -179.9893 174.4391 -1.6023 178.5279 -1.9373 0.157 179.6918 1.6605 178.9431 -177.0919 0.1907 -177.7939 3.2039 0.943 -178.0591 -174.2301 5.1978 1.9245 -178.6476 176.1552 -3.5412 -1.2074 179.0963 -179.4807 0.9927 0.9758 -178.5508 -1.0717 179.436 177.9484 -1.5439 -0.7589 179.2438 179.8075 -0.1898 1.0819 -179.2201 -179.2203 0.4777 179.7773 -0.2254 -0.6984 179.2989 0.048 -179.6492 179.5378 -0.1594</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="179">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">348</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 30876 NPrTT= 154465 LenC2= 22891 LenP2D= 67573.</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= 380 RedAO= T EigKep= 4.56D-04 NBF= 380</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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 15 out of a maximum of 348</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="168">0.00119 0.00231 0.00334 0.00480 0.00506 0.00553 0.00749 0.00853 0.00934 0.01113 0.01193 0.01375 0.01579 0.01652 0.01745 0.01801 0.01867 0.01965 0.02009 0.02044 0.02098 0.02106 0.02113 0.02122 0.02125 0.02128 0.02130 0.02146 0.02148 0.02158 0.02171 0.02328 0.02430 0.03097 0.03253 0.03416 0.03687 0.03876 0.04083 0.04172 0.04292 0.04433 0.04672 0.04775 0.04969 0.04990 0.05038 0.05246 0.05267 0.05362 0.05418 0.05669 0.05762 0.05837 0.06161 0.06717 0.06845 0.07275 0.07885 0.07988 0.08085 0.08148 0.08371 0.08772 0.08892 0.08970 0.09330 0.09367 0.09887 0.11271 0.11283 0.12093 0.12362 0.13052 0.13604 0.14107 0.14870 0.15317 0.15598 0.15991 0.15995 0.15998 0.16001 0.16011 0.16041 0.16108 0.16582 0.18600 0.19657 0.20037 0.20296 0.21967 0.21994 0.22211 0.22499 0.22666 0.22857 0.23478 0.23853 0.24006 0.24180 0.24582 0.24944 0.25000 0.25656 0.26266 0.27338 0.27606 0.27790 0.27951 0.28280 0.28434 0.28577 0.28905 0.29360 0.29723 0.29770 0.31062 0.31617 0.31707 0.31830 0.32039 0.32133 0.32218 0.32241 0.32294 0.32334 0.32386 0.32415 0.32512 0.32546 0.32644 0.32711 0.32748 0.32895 0.32996 0.33092 0.33347 0.33501 0.33513 0.33641 0.33986 0.34456 0.34592 0.34759 0.34996 0.35073 0.35107 0.35196 0.35589 0.39470 0.39775 0.40783 0.41281 0.41485 0.42250 0.44094 0.44527 0.44992 0.45602 0.45991 0.46084 0.46448 0.46716 0.48183 0.51723 0.59398 0.99539</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07785714D-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">0.00145501 0.00000092</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="355">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="355">3.45268 3.45763 3.46397 2.79915 1.87870 2.65557 2.83649 2.35498 2.81346 2.81157 2.80116 2.80096 2.69056 2.70344 2.95074 2.91843 2.93197 2.92533 2.91799 2.09808 2.90961 2.09191 2.08828 2.90790 2.08883 2.09237 2.11127 2.09082 2.08560 2.11610 2.91574 2.08754 2.08178 2.91702 2.12429 2.09576 2.08815 2.07919 2.93874 2.08758 2.08719 2.09087 2.08777 2.69645 2.69321 2.69159 2.68952 2.65970 2.66126 2.65702 2.06027 2.66778 2.06284 2.67336 2.06906 2.67073 2.07001 2.65104 2.66451 2.06986 2.06414 2.06803 1.72020 1.88327 1.90460 1.92187 1.93895 1.96979 2.05845 2.06917 2.13693 1.90337 1.83769 1.93308 1.94021 1.93981 1.90727 2.03074 1.95915 1.89368 1.78394 1.91798 1.87093 1.94893 1.89903 1.91139 1.90838 1.90226 1.89305 1.95222 1.91522 1.89644 1.92277 1.89429 1.88122 1.94065 1.94343 1.88990 1.89691 1.90835 1.88352 1.93294 1.90542 1.93609 1.89693 1.91229 1.87894 1.79543 1.90221 1.97878 1.92563 1.95726 1.90218 1.97834 1.94903 1.87031 1.90445 1.89783 1.85916 2.12026 1.91362 2.24867 1.82887 1.87707 1.85622 1.97027 2.00143 1.91985 1.92539 1.89188 1.93541 1.94217 1.90912 1.85902 2.02417 1.87119 1.88255 1.90739 1.91757 1.85302 2.12629 2.10877 2.04805 2.12412 2.11432 2.04470 2.10377 2.05857 2.11614 2.10509 2.05450 2.12011 2.09585 2.11710 2.07023 2.11843 2.09788 2.06684 2.11598 2.08072 2.08610 2.10349 2.07870 2.10076 2.05838 2.08081 2.14389 2.10441 2.07887 2.09979 2.04522 2.11684 2.12109 2.07429 2.09777 2.11112 0.54496 -2.69945 -0.53507 2.69489 -1.24270 2.95707 0.89735 -3.07376 0.03261 0.33331 -1.76729 2.45964 1.05083 -1.06736 -3.13544 -3.03702 1.12797 -0.94011 -1.05035 -3.13834 1.07707 3.05510 0.96711 -1.10067 2.97151 -1.15204 0.87767 -1.14328 1.01635 3.04607 1.45223 -0.68372 -2.67274 -1.48834 2.65891 0.66989 2.88771 -0.24046 -0.46322 2.69180 -2.87823 0.25248 0.47393 -2.67854 -1.19481 0.85144 2.91576 0.82375 2.86999 -1.34887 2.95237 -1.28457 0.77975 -1.16994 3.00521 0.93871 3.05451 0.94647 -1.12003 0.90708 -1.20095 3.01573 1.10381 -1.03563 -3.08854 -3.06066 1.08308 -0.96982 -0.91300 -3.05244 1.17784 2.69885 0.65510 -1.46674 0.55811 -1.48564 2.67570 -1.42420 2.81523 0.69339 -2.56866 0.53436 -0.38004 2.72299 1.63680 -1.54336 -0.99298 1.15220 -3.07893 1.10960 -3.02841 -0.97635 -3.10693 -0.96176 1.09030 0.99716 3.09024 -1.14415 3.13229 -1.05781 0.99098 -1.09495 0.99814 3.04693 -0.55517 1.48231 -2.58349 1.47188 -2.77383 -0.55643 -2.68736 -0.64988 1.56751 -2.91647 -0.78595 1.24890 1.18290 -2.96977 -0.93491 -0.83838 1.29214 -2.95620 -2.82092 -0.70420 1.32238 1.36170 -2.80477 -0.77818 -0.68755 1.42917 -2.82743 -0.13349 3.11435 2.99512 -0.04023 3.12898 -0.01433 0.00023 3.14011 0.11346 -3.11986 -3.01766 0.03220 -3.12670 0.02440 0.00449 -3.12760 -2.98782 0.12390 0.05019 -3.12127 3.00806 -0.11006 -0.04436 3.12071 -3.12478 0.03191 0.01848 -3.10801 -0.02954 3.12847 3.10272 -0.02247 -0.01794 3.11559 -3.12957 0.00395 0.01852 -3.12107 3.13634 -0.00325 3.13392 0.00041 -0.02296 3.12672 0.01781 -3.12581 -3.14039 -0.00082</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">0.000070 0.000012 0.005835 0.001455</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">-2.327414e-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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 29 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">28 22 23 8 47 16 17 16 12 13 15 19 20 21 9 10 11 14 16 32 12 33 34 13 35 36 37 38 39 40 17 41 42 18 43 44 45 46 19 48 49 50 51 22 24 23 25 26 27 28 52 29 53 30 54 31 55 30 31 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.8271 1.8297 1.8331 1.4812 0.9942 1.4053 1.501 1.2462 1.4888 1.4878 1.4823 1.4822 1.4238 1.4306 1.5615 1.5444 1.5515 1.548 1.5441 1.1103 1.5397 1.107 1.1051 1.5388 1.1054 1.1072 1.1172 1.1064 1.1037 1.1198 1.5429 1.1047 1.1016 1.5436 1.1241 1.109 1.105 1.1003 1.5551 1.1047 1.1045 1.1064 1.1048 1.4269 1.4252 1.4243 1.4232 1.4075 1.4083 1.406 1.0902 1.4117 1.0916 1.4147 1.0949 1.4133 1.0954 1.4029 1.41 1.0953 1.0923 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">22 8 16 12 12 13 19 19 20 3 3 3 9 9 10 8 8 8 14 14 16 8 8 8 12 12 33 8 8 8 13 13 35 6 6 6 10 10 37 6 6 6 11 11 39 9 9 9 17 17 41 6 6 6 18 18 43 4 4 5 4 4 4 14 14 45 15 15 15 19 19 48 7 7 7 18 18 50 7 7 22 7 7 23 2 2 20 2 2 21 20 20 28 21 21 29 22 22 30 23 23 31 1 1 24 25 25 31 26 26 28 27 27 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">23 47 17 13 15 15 20 21 21 9 10 11 10 11 11 14 16 32 16 32 32 12 33 34 33 34 34 13 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 5 9 9 14 45 46 45 46 46 19 48 49 48 49 49 18 50 51 50 51 51 22 24 24 23 25 25 20 26 26 21 27 27 28 52 52 29 53 53 30 54 54 31 55 55 24 30 30 31 56 56 28 57 57 29 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">98.5604 107.9032 109.1257 110.115 111.0936 112.8609 117.9407 118.5547 122.4373 109.055 105.292 110.7572 111.1659 111.1431 109.2788 116.3526 112.2513 108.4998 102.2124 109.892 107.1962 111.6657 108.8065 109.5143 109.342 108.9914 108.4639 111.8539 109.7341 108.658 110.1665 108.535 107.7858 111.1912 111.3504 108.2835 108.6848 109.3405 107.918 110.7491 109.1727 110.9299 108.6858 109.5664 107.6556 102.8703 108.9883 113.3755 110.3304 112.1428 108.9871 113.3504 111.6714 107.1609 109.1171 108.7379 106.522 121.4818 109.6422 128.8394 104.7863 107.5483 106.3536 112.8883 114.6734 109.9991 110.3166 108.3965 110.8909 111.2783 109.3845 106.5141 115.9763 107.2114 107.8622 109.2854 109.8688 106.1701 121.8276 120.8238 117.3443 121.703 121.1415 117.1528 120.5374 117.9472 121.2457 120.6127 117.7142 121.4731 120.0836 121.3009 118.6155 121.3769 120.1996 118.4213 121.2369 119.2163 119.5249 120.5211 119.1006 120.3646 117.9365 119.2219 122.8361 120.5738 119.1107 120.3088 117.1826 121.2862 121.5295 118.8481 120.1936 120.9582</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="178">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">23 23 22 22 47 47 47 17 17 16 16 16 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 20 20 20 21 21 21 19 19 21 21 19 19 20 20 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 8 8 8 16 16 16 32 32 32 8 8 14 14 32 32 8 8 8 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 41 41 41 42 42 42 6 6 6 43 43 43 44 44 44 15 15 15 48 48 48 49 49 49 7 7 24 24 7 7 22 22 7 7 25 25 7 7 23 23 2 2 20 20 2 2 21 21 20 20 52 52 21 21 53 53 22 22 54 54 23 23 55 55 1 1 24 24 25 25 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">2 2 2 2 3 3 3 4 4 4 4 4 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">22 22 23 23 8 8 8 16 16 17 17 17 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">20 26 21 27 9 10 11 5 9 14 45 46 10 37 38 10 37 38 11 39 40 11 39 40 18 43 44 18 43 44 18 50 51 18 50 51 22 24 22 24 23 25 23 25 14 16 32 14 16 32 14 16 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 17 41 42 17 41 42 17 41 42 4 5 4 5 4 5 6 37 38 6 37 38 6 37 38 6 39 40 6 39 40 6 39 40 4 45 46 4 45 46 4 45 46 19 48 49 19 48 49 19 48 49 7 50 51 7 50 51 7 50 51 2 26 2 26 28 52 28 52 2 27 2 27 29 53 29 53 30 54 30 54 31 55 31 55 1 30 1 30 31 56 31 56 28 57 28 57 29 58 29 58 26 57 26 57 27 58 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">31.2237 -154.667 -30.6574 154.4058 -71.2017 169.4274 51.4145 -176.1138 1.8682 19.0973 -101.258 140.9273 60.2082 -61.1551 -179.6474 -174.0085 64.6281 -53.8642 -60.1807 -179.8139 61.7114 175.0442 55.4111 -63.0637 170.2549 -66.0071 50.2871 -65.5052 58.2327 174.5269 83.2065 -39.174 -153.1365 -85.2754 152.3442 38.3816 165.4536 -13.7771 -26.5407 154.2287 -164.9103 14.4662 27.1542 -153.4693 -68.4576 48.7837 167.0605 47.1971 164.4385 -77.2847 169.1582 -73.6005 44.6763 -67.0326 172.1857 53.784 175.0105 54.2288 -64.173 51.9721 -68.8096 172.7886 63.2434 -59.3375 -176.9601 -175.3632 62.056 -55.5667 -52.3112 -174.892 67.4853 154.6326 37.5343 -84.038 31.9772 -85.1211 153.3065 -81.6008 161.3009 39.7285 -147.1735 30.6168 -21.7746 156.0158 93.7817 -88.4279 -56.8933 66.0162 -176.4096 63.5757 -173.5148 -55.9407 -178.0142 -55.1047 62.4695 57.1328 177.0578 -65.5552 179.4669 -60.6081 56.7789 -62.7358 57.1892 174.5762 -31.8089 84.9298 -148.0229 84.3327 -158.9286 -31.8813 -153.9742 -37.2354 89.8119 -167.1013 -45.0316 71.557 67.7752 -170.155 -53.5665 -48.0358 74.0339 -169.3775 -161.6266 -40.3479 75.767 78.0197 -160.7015 -44.5867 -39.3935 81.8852 -161.9999 -7.6483 178.439 171.6079 -2.3047 179.2774 -0.8209 0.0133 179.9149 6.5011 -178.755 -172.8992 1.8447 -179.1466 1.3979 0.2572 -179.1982 -171.1898 7.099 2.8756 -178.8357 172.3493 -6.306 -2.5414 178.8033 -179.0368 1.8283 1.0589 -178.076 -1.6924 179.2479 177.7725 -1.2872 -1.0279 178.5101 -179.3114 0.2266 1.0608 -178.8242 179.6991 -0.1859 179.5601 0.0233 -1.3156 179.1476 1.0203 -179.0956 -179.9313</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="178">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.245766"
                                 y3="4.770932"
                                 z3="-0.636862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.132789"
                                 y3="0.004977"
                                 z3="0.332268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.985025"
                                 y3="0.589645"
                                 z3="-1.271604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.62879"
                                 y3="0.413591"
                                 z3="1.409615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.672903"
                                 y3="1.189143"
                                 z3="2.138024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.690462"
                                 y3="-0.686527"
                                 z3="-1.038984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.277853"
                                 y3="-0.27772"
                                 z3="-0.665016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.506293"
                                 y3="-0.354967"
                                 z3="-0.297382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.704856"
                                 y3="-0.767498"
                                 z3="0.610004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.015321"
                                 y3="-1.549865"
                                 z3="-1.135651">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                           </atom>
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                                 y3="-1.390706"
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                           </atom>
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                                 y3="1.303751"
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                           </atom>
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                                 id="a23"
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                           </atom>
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                                 id="a24"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.99134"
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.403738"
                                 y3="2.59388"
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.596223"
                                 y3="-2.442867"
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
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                                 y3="3.433053"
                                 z3="-0.324016">
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.521182"
                                 y3="-3.633702"
                                 z3="0.984604">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.561788"
                                 y3="3.686145"
                                 z3="0.205772">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.81742"
                                 y3="-3.590822"
                                 z3="1.505705">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.355806"
                                 y3="-1.570184"
                                 z3="1.30636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.777501"
                                 y3="-2.399251"
                                 z3="-0.466207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.813445"
                                 y3="-1.887052"
                                 z3="-1.823939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.68777"
                                 y3="1.151114"
                                 z3="1.081682">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.067954"
                                 y3="-0.480707"
                                 z3="1.330601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.0579"
                                 y3="-0.41996"
                                 z3="-2.726858">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.400078"
                                 y3="-2.073785"
                                 z3="-2.492745">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.308919"
                                 y3="0.914234"
                                 z3="0.315277">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.385642"
                                 y3="1.386351"
                                 z3="-1.035663">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.858846"
                                 y3="-0.897584"
                                 z3="-1.242391">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.996654"
                                 y3="-2.34519"
                                 z3="-0.222768">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.43184"
                                 y3="0.487932"
                                 z3="-2.393916">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.283001"
                                 y3="-1.28336"
                                 z3="-2.525452">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.704619"
                                 y3="-1.315043"
                                 z3="1.149637">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.824284"
                                 y3="-0.080185"
                                 z3="-0.171279">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.099869"
                                 y3="1.479076"
                                 z3="-0.882031">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.667605"
                                 y3="-1.31076"
                                 z3="-0.118744">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.700431"
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                                 z3="-0.147521">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.130758"
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                                 z3="-2.356761">
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.227049"
                                 y3="-1.463085"
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.825875"
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                           </atom>
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                                 id="a53"
                                 x3="-1.964742"
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                           </atom>
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                                 id="a54"
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                              </property>
                           </atom>
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                                 id="a55"
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                                 y3="-2.398896"
                                 z3="1.74328">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.908622"
                                 y3="-4.524368"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.887411"
                                 y3="4.700744"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.218378"
                                 y3="-4.441899"
                                 z3="2.051173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C24H27ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.7863999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,31,18,25,27,30,26,14,10,11,15,19,12,13,17,24,28,9,21,20,23,22,16,8,1,6,7,5,3,4,2/E:(9,10)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58ClSOOO1NNCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s6s10;s6s11;s9;s6;s4s5s9;s4s14;s15;s7s18;s7;s7;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s3;s18;s18;s19;s19;s24;s25;s26;s27;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2044632 0.0498898 0.0433007</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9833 -4.5440 -2.5467</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5738</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.6189 -193.9675 -205.3689</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.6907 -19.6685 -5.5260</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.6995 3.3510 -8.0505 -19.6907 -19.6685 -5.5260</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">248.9936 -121.2222 5.2887 38.0759 -153.2126 -35.9079 4.3489 -51.0190 30.2292 -35.9319</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23550.9155 -5247.8592 -1518.5007 -626.4058 -1027.7038 588.7736 165.5727 -19.0764 192.5732 -4683.3633 -4738.7638 -1132.3215 -254.5712 -188.0507 129.4760</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="-1.950208"
                                 y3="4.642493"
                                 z3="-1.026616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.314248"
                                 y3="0.085952"
                                 z3="0.214377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.836408"
                                 y3="1.088517"
                                 z3="-0.984331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.91342"
                                 y3="0.35438"
                                 z3="1.27598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.965658"
                                 y3="1.468084"
                                 z3="1.844124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.735413"
                                 y3="-0.71425"
                                 z3="-0.981698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.333581"
                                 y3="-0.406561"
                                 z3="-0.620594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.568495"
                                 y3="-0.179602"
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                           </atom>
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                                 x3="5.87073"
                                 y3="-0.637471"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.159172"
                                 y3="-1.188319"
                                 z3="-1.362718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="3.396353"
                                 y3="-0.007727"
                                 z3="0.734634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.811447"
                                 y3="-0.813271"
                                 z3="-2.005872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.07678"
                                 y3="0.331914"
                                 z3="0.019612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.040475"
                                 y3="-1.095731"
                                 z3="-0.441865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.413754"
                                 y3="-0.494871"
                                 z3="-1.615995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.503954"
                                 z3="1.278042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.279099"
                                 y3="-0.838484"
                                 z3="0.441488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.766851"
                                 y3="-0.621708"
                                 z3="-0.629664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.112073"
                                 y3="-0.704555"
                                 z3="-1.405479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.699786"
                                 y3="0.958578"
                                 z3="-0.448991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.939519"
                                 y3="-1.463648"
                                 z3="0.129089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.994592"
                                 y3="1.337666"
                                 z3="0.015559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.262996"
                                 y3="-1.353004"
                                 z3="0.64375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.781404"
                                 y3="2.004897"
                                 z3="-0.753856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.24441"
                                 y3="-2.679871"
                                 z3="0.380531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.332904"
                                 y3="2.689697"
                                 z3="0.211735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.845363"
                                 y3="-2.386181"
                                 z3="1.403116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.16461"
                                 y3="3.348105"
                                 z3="-0.593014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.844102"
                                 y3="-3.733097"
                                 z3="1.104449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.422772"
                                 y3="3.726539"
                                 z3="-0.101225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.144408"
                                 y3="-3.592023"
                                 z3="1.631137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.608173"
                                 y3="-1.44448"
                                 z3="1.178467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.081553"
                                 y3="-2.195317"
                                 z3="-0.909556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.93664"
                                 y3="-1.216681"
                                 z3="-2.147521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.645535"
                                 y3="0.779936"
                                 z3="1.469017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.262152"
                                 y3="-0.956755"
                                 z3="1.288984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.934905"
                                 y3="0.148707"
                                 z3="-2.560459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.524519"
                                 y3="-1.593002"
                                 z3="-2.736517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.27158"
                                 y3="0.389836"
                                 z3="0.772171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.161201"
                                 y3="1.337613"
                                 z3="-0.465541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.071158"
                                 y3="-0.455643"
                                 z3="-1.341676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.96471"
                                 y3="-2.149488"
                                 z3="-0.75402">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.359846"
                                 y3="0.504332"
                                 z3="-2.128188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.299796"
                                 y3="-1.262141"
                                 z3="-2.408622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.495914"
                                 y3="-1.673932"
                                 z3="1.131453">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.188763"
                                 y3="-0.562042"
                                 z3="-0.112283">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.935049"
                                 y3="1.808361"
                                 z3="-0.305758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.60664"
                                 y3="-1.520637"
                                 z3="-0.007881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.795494"
                                 y3="0.23812"
                                 z3="0.063004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.088058"
                                 y3="0.003635"
                                 z3="-2.255243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.229767"
                                 y3="-1.710599"
                                 z3="-1.846626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.774706"
                                 y3="1.788424"
                                 z3="-1.112106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.222622"
                                 y3="-2.81294"
                                 z3="0.020189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.329826"
                                 y3="2.942043"
                                 z3="0.587601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.858771"
                                 y3="-2.251869"
                                 z3="1.796658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.279692"
                                 y3="-4.657837"
                                 z3="1.265767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.693204"
                                 y3="4.776903"
                                 z3="0.028063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.609623"
                                 y3="-4.398848"
                                 z3="2.205783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C24H27ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.7863999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,31,18,25,27,30,26,14,10,11,15,19,12,13,17,24,28,9,21,20,23,22,16,8,1,6,7,5,3,4,2/E:(9,10)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58ClSOOO1NNCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s6s10;s6s11;s9;s6;s4s5s9;s4s14;s15;s7s18;s7;s7;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s3;s18;s18;s19;s19;s24;s25;s26;s27;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2067164 0.0482251 0.0417940</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= 350 352 352 352 353 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 30876 NPrTT= 154465 LenC2= 22672 LenP2D= 66797.</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= 380 RedAO= T EigKep= 5.04D-04 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 345 345 347 349 350 MxSgAt= 58 MxSgA2= 58.</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">-2121.61172983734</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.64724966731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035519829966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.04163111890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.394381451591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.66064217323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.380988945672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.16409951743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.503457344197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19107441478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026974897353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19455380713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003479392348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19504144896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000487641837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19505661335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015164382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19488525140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000171361949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19490253036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017278960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19489736380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005166554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19490422355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006859743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19490444488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19490445727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19490445777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19490445776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.19490445778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-2122.19490446</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.114902398164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.152491985496e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.017239843906e+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=      456426 IEndB=      456426 NGot=   939524096 MDV=   939229091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939229091 LenY=   939084250</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">7.80278838e-01 -1.78775804e+00 -1.00196365e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">17 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027622325 0.034622257 -0.008203172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048373112 0.000545618 -0.004935179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005054710 0.008677346 -0.022797421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009213271 0.005346970 0.001886119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040516076 0.044655337 0.037591466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001315418 0.008423599 -0.016619396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002362990 -0.001970698 -0.005911382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949355 -0.008885640 0.013051916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002994892 -0.014045939 0.001569784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755648 -0.005965561 -0.000739067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007691509 0.003719591 0.007570961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002435755 -0.003936933 0.004776359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006758956 -0.008623060 0.005928682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032864 -0.008970468 -0.014567748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003679509 -0.010064312 0.011626652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023744923 -0.028946729 -0.021546554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013483207 -0.001915228 -0.000771744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001809850 -0.001485403 0.002352389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009517742 0.000703522 0.000012014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004781455 -0.005179271 -0.004315610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006919627 0.006142889 -0.007454312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013895655 0.009172297 0.000233092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012313075 -0.011491832 0.004500706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000594606 -0.006976560 -0.000597935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005713591 0.001477501 -0.003841764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003864839 0.007563747 0.003893270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005091310 -0.004629937 0.005659136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014205072 -0.014072628 0.003608520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004837263 -0.011129500 0.002026347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004619061 0.005311419 0.001997329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002789386 -0.008926077 0.004500762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000863020 0.005960421 -0.002547358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001400072 0.001467231 0.000361165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000774561 0.001812398 0.000771605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000826110 -0.002560491 -0.003587213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006766 -0.000197309 -0.002961556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000565745 0.002241376 0.000337156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057421 0.002307203 0.001993638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004372813 -0.001400819 -0.002304986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000146512 0.000578731 -0.004682679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000628050 0.001066068 0.006235189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001214799 -0.000569636 0.001127789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001733815 0.004223328 -0.001702415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001232148 0.001037527 0.002893548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002355458 -0.003223912 -0.003111979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002302319 -0.005091938 -0.002023475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421329 0.010457468 0.006103477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003522186 0.005277690 -0.006150178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001645428 -0.000637405 -0.002693853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000310087 -0.002363549 0.005029402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738301 0.003812756 0.004212341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000797511 0.000454849 -0.000603281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001918250 -0.001024197 -0.000779813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001180336 -0.001266462 0.000221521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002143870 0.001583444 0.000247881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002053186 -0.002712289 0.000424138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000342203 0.003461324 0.000247713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001928823 -0.003840128 0.002458003</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048373112</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009745180</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">-2122.22136011168</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22139213200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032020320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22139121258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000919421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22139256082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001348237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22139257314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22139259088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22139259241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22139259258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22139259256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-2122.22139259</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">2.113625506051e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.144981868540e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.980381074871e+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=      456426 IEndB=      456426 NGot=   939524096 MDV=   939229091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939229091 LenY=   939084250</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="380">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380</array>
                     <array dataType="xsd:string" dictRef="x:label" size="380">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="380">-100.702170 -88.102977 -18.815061 -18.772098 -18.762615 -14.049858 -13.993696 -10.038557 -9.973669 -9.973590 -9.971556 -9.968973 -9.964803 -9.949144 -9.947586 -9.944784 -9.939402 -9.929653 -9.926462 -9.922697 -9.921910 -9.920479 -9.919646 -9.918233 -9.915436 -9.913706 -9.912820 -9.909574 -9.906791 -9.903255 -9.898250 -9.181187 -7.704647 -7.006920 -6.993199 -6.992940 -5.727743 -5.723088 -5.713569 -1.016780 -0.951017 -0.933201 -0.897568 -0.846545 -0.811608 -0.789834 -0.772821 -0.761801 -0.732703 -0.726745 -0.707528 -0.704532 -0.689615 -0.680561 -0.677325 -0.669430 -0.637844 -0.617257 -0.594623 -0.582648 -0.577109 -0.566033 -0.556694 -0.548466 -0.535052 -0.513646 -0.508769 -0.503986 -0.497655 -0.479269 -0.472494 -0.459339 -0.450151 -0.443797 -0.436928 -0.431663 -0.424402 -0.419368 -0.417539 -0.416179 -0.410287 -0.405426 -0.402486 -0.398917 -0.391980 -0.388824 -0.384466 -0.381543 -0.379557 -0.365561 -0.360769 -0.359112 -0.355692 -0.348654 -0.346814 -0.343036 -0.339185 -0.333795 -0.329621 -0.326626 -0.320600 -0.316329 -0.312832 -0.310333 -0.307506 -0.302030 -0.298198 -0.296267 -0.289149 -0.278681 -0.274002 -0.269170 -0.261670 -0.261260 -0.240254 -0.233779 -0.230056 -0.229641 -0.206505 -0.171203 -0.165805 -0.059973 -0.057521 -0.050513 -0.045013 -0.023480 -0.016514 0.002019 0.025605 0.027160 0.047558 0.059650 0.064188 0.074413 0.078686 0.084310 0.086672 0.088203 0.092249 0.096669 0.098744 0.103483 0.105026 0.113665 0.117892 0.118912 0.126490 0.128536 0.131039 0.131548 0.134795 0.136876 0.142314 0.145837 0.146263 0.151423 0.156023 0.157812 0.164037 0.168852 0.169541 0.173755 0.180356 0.183369 0.185833 0.191646 0.192615 0.198903 0.201596 0.206058 0.210542 0.210845 0.217487 0.222468 0.226746 0.230065 0.232742 0.239555 0.240720 0.244831 0.256811 0.257653 0.264593 0.265695 0.272415 0.275809 0.281517 0.284309 0.288492 0.291530 0.299642 0.303716 0.306464 0.310843 0.319050 0.320087 0.324903 0.325825 0.331403 0.338879 0.343973 0.347459 0.348053 0.353942 0.356058 0.362649 0.363121 0.365841 0.367513 0.368423 0.373992 0.379130 0.381729 0.383422 0.385401 0.387904 0.390102 0.396631 0.402062 0.406013 0.408079 0.409554 0.414900 0.422356 0.423739 0.433501 0.435689 0.440214 0.446282 0.449741 0.457633 0.460213 0.465817 0.470585 0.475734 0.479134 0.489177 0.501085 0.504463 0.507618 0.513146 0.518437 0.524815 0.530958 0.535222 0.541978 0.554955 0.558110 0.570641 0.577544 0.593462 0.603953 0.610620 0.625551 0.628100 0.640014 0.649316 0.657916 0.664645 0.672781 0.681169 0.687634 0.693179 0.694236 0.712053 0.720652 0.732792 0.741574 0.758332 0.762841 0.773927 0.788081 0.793341 0.805882 0.821076 0.827362 0.844297 0.852188 0.865542 0.868075 0.873188 0.878582 0.879635 0.883851 0.890095 0.916097 0.924579 0.931332 0.937855 0.946095 0.951393 0.955879 0.962372 0.965065 0.988612 0.994997 0.999859 1.008115 1.012699 1.023583 1.030614 1.040997 1.048993 1.057994 1.075423 1.077917 1.082190 1.097962 1.107419 1.113415 1.118191 1.133101 1.142386 1.147775 1.162287 1.165180 1.168368 1.188017 1.194904 1.200927 1.213159 1.224324 1.245375 1.252772 1.263398 1.272990 1.300648 1.336104 1.348183 1.357366 1.378459 1.429871 1.461965 1.475702 1.484396 1.529583 1.597136 1.624249 1.645446 1.730845 1.786423 5.120085 5.155605 5.266211 5.876435 5.909682 5.914750 7.516080 8.827695 22.263194 22.319472 22.390976 22.483565 22.510671 22.519339 22.531053 22.548659 22.565491 22.583787 22.586408 22.595796 22.614263 22.623634 22.650842 22.657093 22.664440 22.669269 22.679159 22.685274 22.694898 22.709320 22.777590 22.781664 31.551674 31.557247 41.483912 41.548920 41.564988 191.786772 217.730631</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="380">137.016884 121.095838 29.115748 29.116828 29.117626 22.046556 22.049010 15.956404 15.958428 15.960926 15.956094 15.955993 15.956109 15.958024 15.954104 15.954055 15.955498 15.958134 15.956258 15.954800 15.953194 15.957624 15.957520 15.954790 15.954824 15.954368 15.955558 15.955955 15.956338 15.955511 15.955341 21.398115 18.391960 20.479131 20.497570 20.497479 17.451866 17.459364 17.472783 2.464069 2.709118 2.490150 1.801968 1.713292 1.852282 1.597586 2.182892 1.596877 1.742310 1.719398 1.625553 1.636490 1.428937 1.881098 1.664009 1.708537 1.835670 1.839186 1.467618 1.613708 1.503272 1.485392 1.473487 1.498849 1.445576 1.612969 1.626040 1.643871 1.523470 1.134024 1.270441 1.403072 1.186759 1.409081 1.216925 1.247386 1.420410 1.282954 1.338496 1.532810 1.367180 1.228108 1.320170 1.338173 1.350062 1.364703 1.618863 1.442680 1.774958 1.328427 1.226632 1.566041 1.618166 1.349883 1.159933 1.427529 1.313163 1.382394 1.388684 1.320980 1.516634 1.678026 1.962380 1.255238 1.493801 1.188689 1.644926 1.657990 1.720278 1.475814 1.807254 2.392428 2.290119 1.574645 1.189792 2.336547 2.240661 1.550276 1.552509 1.673646 1.745732 2.257026 1.536378 1.505211 1.441690 1.836106 2.390203 2.021075 2.363248 2.078561 1.643115 1.350530 1.346921 1.331850 1.470412 1.618796 1.406591 1.347845 1.209913 1.616474 1.803166 1.503500 1.523232 1.415309 1.439065 1.373988 1.350548 1.272792 1.537846 1.421721 1.238945 1.375571 1.298332 1.310314 1.409621 1.333329 1.434085 1.463656 1.588771 1.492959 1.304050 1.463954 1.598749 1.515208 1.571340 1.366504 1.511456 1.411125 1.400061 1.408702 1.471137 1.298267 1.424000 1.468359 1.428582 1.537890 1.526959 1.423968 1.689382 1.472442 1.642469 1.721559 1.523440 1.771720 1.620252 1.603561 1.455693 1.408019 1.556700 1.686236 1.958036 1.924845 1.711815 1.862071 1.818523 1.909299 1.633953 1.576927 1.847419 1.526404 1.716619 2.019867 1.686149 1.813062 1.824697 1.654271 1.920690 1.995116 1.753377 1.738916 1.940230 1.726742 1.813101 1.749317 1.866385 1.714812 1.909891 1.753414 1.936886 2.017351 1.977860 1.819329 2.085585 2.359302 2.083604 2.067074 2.061657 2.109003 2.093421 1.874703 2.099908 1.989433 2.239820 2.062634 2.129966 2.414253 2.173909 2.227539 2.413738 2.366511 2.458096 2.161698 2.206908 2.066854 2.081038 2.160455 2.055566 2.163581 2.033884 1.949516 2.143060 3.208024 3.211614 2.785260 2.690293 2.220979 2.408154 2.290950 2.216280 2.629421 2.265347 2.469045 2.407852 2.508808 2.563913 2.543350 2.376010 2.597444 2.467552 2.418968 2.487911 2.715236 2.590287 2.371877 2.690906 2.703407 2.694394 2.761680 2.744651 2.812951 2.687979 2.630923 2.721679 2.820125 2.590745 2.782532 2.819589 2.866522 2.892953 2.984607 2.925491 2.946127 2.979347 2.974858 2.949169 3.014966 2.877739 2.966557 2.988671 2.941883 2.808740 2.942831 2.858868 2.839365 2.760429 2.823629 2.765917 2.951016 2.815843 2.814703 2.887374 3.025576 2.808794 2.703830 2.898234 2.752688 2.794263 2.817931 2.920570 2.883111 2.980485 2.978841 2.865864 2.810309 2.841444 2.865941 2.878043 2.946487 2.886451 2.880921 2.890170 3.102102 3.090690 3.075083 2.991891 3.096441 4.103304 3.856007 4.953671 5.369444 5.192834 13.848414 13.874889 13.874447 16.519208 16.520450 16.576532 29.825287 34.865291 57.407991 57.409135 57.408103 57.406227 57.408107 57.406787 57.411533 57.406706 57.405247 57.400843 57.406918 57.413340 57.398183 57.399925 57.390984 57.388878 57.393454 57.384559 57.373998 57.397331 57.401526 57.392342 57.383464 57.385291 80.070002 80.071800 105.849574 105.840017 105.844264 495.361886 561.942628</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.113625506051D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17120.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T12:00:57.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="380">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="380">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
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                             rows="380">0.74381 1.22405 0.97432 1.00991 1.08562 0.92710 1.79586 1.79131 1.80189 0.22757 0.22779 0.22763 0.83922 0.78291 0.91004 0.80295 0.69861 0.95420 0.74100 1.22740 0.97722 1.00697 1.07653 0.85633 1.79769 1.79046 1.81044 0.21068 0.21138 0.20873 0.69714 0.60862 0.85760 0.50007 0.24175 0.88858 1.13227 0.85948 0.93717 0.92494 1.30979 1.00547 1.15237 0.51264 0.22061 0.41290 1.13240 0.85924 0.95795 0.87204 1.05747 1.17599 1.19146 0.20464 0.35671 0.38327 1.13244 0.85921 0.97425 0.83148 1.26320 1.09525 1.05625 0.38751 0.28416 0.30380 1.15954 0.83069 0.83964 0.79256 0.89606 1.04312 1.03007 0.07557 0.19847 0.21556 1.15909 0.83114 0.80541 0.76367 1.07374 0.94444 1.07743 0.29410 0.02887 0.27469 1.17448 0.81391 0.74338 0.47995 0.87093 0.81944 0.81835 -0.00559 -0.04216 -0.00675 1.17428 0.81398 0.72327 0.61607 0.88809 0.87889 0.88134 0.07996 0.16060 0.11109 1.17425 0.81408 0.72345 0.64400 0.89790 0.88284 0.89694 0.10736 0.16141 0.16330 1.17423 0.81411 0.71833 0.66564 0.86456 0.92765 0.89482 0.06681 0.28111 0.15335 1.17434 0.81415 0.72923 0.64852 0.83572 0.92448 0.86623 0.07048 0.18548 0.14256 1.17432 0.81413 0.72779 0.64852 0.90478 0.82916 0.89627 0.10761 0.11211 0.14631 1.17422 0.81423 0.72082 0.63811 0.83583 0.92886 0.92543 0.05018 0.20544 0.18507 1.17435 0.81415 0.73038 0.63695 0.81365 0.93652 0.87577 0.02036 0.22273 0.12136 1.17457 0.81382 0.80344 0.24493 0.80735 0.85573 0.81207 0.06808 0.12374 0.13860 1.17439 0.81415 0.74839 0.61871 0.91364 0.82579 0.85763 0.10258 0.13578 0.13985 1.17426 0.81412 0.72351 0.62854 0.85300 0.93243 0.88727 0.03151 0.23213 0.12622 1.17433 0.81420 0.72826 0.69229 0.81045 0.95881 0.85901 0.05539 0.28376 0.13269 1.17434 0.81394 0.76362 0.28100 0.91507 0.84549 0.82864 -0.25230 -0.07851 0.13858 1.17433 0.81395 0.76229 0.28686 0.91166 0.85679 0.82240 -0.20353 -0.05185 0.12499 1.17424 0.81389 0.73870 0.65529 0.88081 0.91048 0.86325 0.02000 0.10393 0.26843 1.17425 0.81386 0.74038 0.65476 0.88831 0.88690 0.87552 0.02276 0.09312 0.22932 1.17426 0.81400 0.74569 0.50200 0.92223 0.89882 0.83976 0.20724 -0.10409 0.25069 1.17430 0.81405 0.75070 0.50732 0.92119 0.89643 0.83089 0.16610 0.02033 0.21320 1.17434 0.81405 0.75242 0.52216 0.92572 0.90892 0.79917 0.20282 -0.04762 0.21011 1.17434 0.81405 0.75225 0.52317 0.92701 0.89634 0.81179 0.20497 -0.00511 0.18333 1.17436 0.81389 0.74803 0.66281 0.88611 0.85860 0.85478 0.01293 -0.03250 0.22303 1.17437 0.81409 0.75254 0.53434 0.90851 0.91208 0.80522 0.04839 0.14444 0.18475 1.17432 0.81409 0.74963 0.51127 0.88439 0.94556 0.81151 0.01294 0.16273 0.20095 1.17436 0.81415 0.75362 0.51431 0.90095 0.90963 0.81812 0.02531 0.11735 0.21923 0.50609 0.22104 0.51189 0.27826 0.51346 0.26974 0.50547 0.22673 0.50991 0.26930 0.51035 0.27701 0.51548 0.27921 0.51524 0.27538 0.51248 0.29531 0.50574 0.22760 0.51463 0.24735 0.51462 0.29363 0.51430 0.28011 0.51678 0.25838 0.51570 0.25044 0.49076 0.16151 0.51136 0.25711 0.51577 0.24095 0.51075 0.24691 0.51025 0.24266 0.51540 0.21519 0.51925 0.24523 0.51443 0.23207 0.51592 0.23341 0.51843 0.25123 0.51409 0.22574 0.51892 0.24527</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">Cl S O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.024791 0.291390 -0.467649 -0.191172 -0.187550 -0.081282 -0.252589 0.334070 -0.327562 -0.465540 -0.560604 -0.391190 -0.361000 -0.478175 -0.346213 0.157664 -0.330905 -0.402987 -0.509180 0.570131 0.502110 -0.429001 -0.379196 -0.250584 -0.294509 -0.262096 -0.282143 -0.202056 -0.278730 -0.267390 -0.247042 0.272869 0.209859 0.216805 0.267801 0.220785 0.212637 0.205313 0.209384 0.192210 0.266661 0.238012 0.191751 0.205587 0.224835 0.233861 0.347734 0.231530 0.243276 0.242333 0.247098 0.269409 0.235518 0.253500 0.250679 0.230338 0.260170 0.235817</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="380">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380</array>
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                               delimiter="|"
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                            size="3">6.95507443e-01 -2.31855439e+00 -6.13536776e-01</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000001497 -0.000001917 -0.000002334</array>
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                  </atom>
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                        y3="0.08595177"
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                        y3="1.08851699"
                        z3="-0.98433086"/>
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                        z3="1.27597996"/>
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                        z3="1.84412449"/>
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                        z3="-0.98169836"/>
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                        z3="-0.62059377"/>
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                        y3="-0.17960239"
                        z3="-0.26726447"/>
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                        y3="-1.188319"
                        z3="-1.36271841"/>
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                        y3="-2.38618058"
                        z3="1.40311595"/>
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                        x3="-3.16461044"
                        y3="3.34810478"
                        z3="-0.59301448"/>
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                        x3="-3.84410234"
                        y3="-3.73309651"
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                        x3="-4.42277187"
                        y3="3.72653903"
                        z3="-0.1012246"/>
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                        x3="-5.14440768"
                        y3="-3.59202267"
                        z3="1.63113721"/>
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                        y3="-1.44447953"
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                        y3="-2.19531695"
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                        y3="-0.95675515"
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                        x3="2.93490496"
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                        z3="-2.56045948"/>
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                        id="a54"
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                        id="a55"
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                        id="a56"
                        x3="-3.27969176"
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                        id="a57"
                        x3="-4.69320396"
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                        z3="0.02806321"/>
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                        id="a58"
                        x3="-5.60962267"
                        y3="-4.39884796"
                        z3="2.20578329"/>
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               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.7863999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,31,18,25,27,30,26,14,10,11,15,19,12,13,17,24,28,9,21,20,23,22,16,8,1,6,7,5,3,4,2/E:(9,10)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58ClSOOO1NNCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s6s10;s6s11;s9;s6;s4s5s9;s4s14;s15;s7s18;s7;s7;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s3;s18;s18;s19;s19;s24;s25;s26;s27;s29;s30;s31;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219083</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H27ClN2O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.95021"
                        y3="4.64249"
                        z3="-1.02662"/>
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                        id="a2"
                        x3="-6.31425"
                        y3="0.08595"
                        z3="0.21438"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.83641"
                        y3="1.08852"
                        z3="-0.98433"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.91342"
                        y3="0.35438"
                        z3="1.27598"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.96566"
                        y3="1.46808"
                        z3="1.84412"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.73541"
                        y3="-0.71425"
                        z3="-0.9817"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.33358"
                        y3="-0.40656"
                        z3="-0.62059"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.5685"
                        y3="-0.1796"
                        z3="-0.26726"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.87073"
                        y3="-0.63747"
                        z3="0.4626"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.15917"
                        y3="-1.18832"
                        z3="-1.36272"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.39635"
                        y3="-0.00773"
                        z3="0.73463"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81145"
                        y3="-0.81327"
                        z3="-2.00587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.07678"
                        y3="0.33191"
                        z3="0.01961"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.04047"
                        y3="-1.09573"
                        z3="-0.44187"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.41375"
                        y3="-0.49487"
                        z3="-1.6160"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.51614"
                        y3="0.50395"
                        z3="1.27804"/>
                  <atom elementType="C"
                        id="a17"
                        x3="8.2791"
                        y3="-0.83848"
                        z3="0.44149"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.76685"
                        y3="-0.62171"
                        z3="-0.62966"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.11207"
                        y3="-0.70456"
                        z3="-1.40548"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.69979"
                        y3="0.95858"
                        z3="-0.44899"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.93952"
                        y3="-1.46365"
                        z3="0.12909"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.99459"
                        y3="1.33767"
                        z3="0.01556"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.2630"
                        y3="-1.3530"
                        z3="0.64375"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.7814"
                        y3="2.0049"
                        z3="-0.75386"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.24441"
                        y3="-2.67987"
                        z3="0.38053"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.3329"
                        y3="2.6897"
                        z3="0.21174"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.84536"
                        y3="-2.38618"
                        z3="1.40312"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.16461"
                        y3="3.34811"
                        z3="-0.59301"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.8441"
                        y3="-3.7331"
                        z3="1.10445"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.42277"
                        y3="3.72654"
                        z3="-0.10123"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.14441"
                        y3="-3.59202"
                        z3="1.63114"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.60817"
                        y3="-1.44448"
                        z3="1.17847"/>
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                        id="a33"
                        x3="4.08155"
                        y3="-2.19532"
                        z3="-0.90956"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.93664"
                        y3="-1.21668"
                        z3="-2.14752"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.64554"
                        y3="0.77994"
                        z3="1.46902"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.26215"
                        y3="-0.95676"
                        z3="1.28898"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.93491"
                        y3="0.14871"
                        z3="-2.56046"/>
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                        id="a38"
                        x3="2.52452"
                        y3="-1.5930"
                        z3="-2.73652"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.27158"
                        y3="0.38984"
                        z3="0.77217"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.1612"
                        y3="1.33761"
                        z3="-0.46554"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.07116"
                        y3="-0.45564"
                        z3="-1.34168"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.96471"
                        y3="-2.14949"
                        z3="-0.75402"/>
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                        id="a43"
                        x3="0.35985"
                        y3="0.50433"
                        z3="-2.12819"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.2998"
                        y3="-1.26214"
                        z3="-2.40862"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.49591"
                        y3="-1.67393"
                        z3="1.13145"/>
                  <atom elementType="H"
                        id="a46"
                        x3="9.18876"
                        y3="-0.56204"
                        z3="-0.11228"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.93505"
                        y3="1.80836"
                        z3="-0.30576"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.60664"
                        y3="-1.52064"
                        z3="-0.00788"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.79549"
                        y3="0.23812"
                        z3="0.0630"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.08806"
                        y3="0.00364"
                        z3="-2.25524"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.22977"
                        y3="-1.7106"
                        z3="-1.84663"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.77471"
                        y3="1.78842"
                        z3="-1.11211"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.22262"
                        y3="-2.81294"
                        z3="0.02019"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.32983"
                        y3="2.94204"
                        z3="0.5876"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.85877"
                        y3="-2.25187"
                        z3="1.79666"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.27969"
                        y3="-4.65784"
                        z3="1.26577"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.6932"
                        y3="4.7769"
                        z3="0.02806"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.60962"
                        y3="-4.39885"
                        z3="2.20578"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <formula concise="C24H27ClN2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.7863999999997</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/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,31,18,25,27,30,26,14,10,11,15,19,12,13,17,24,28,9,21,20,23,22,16,8,1,6,7,5,3,4,2/E:(9,10)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58ClSOOO1NNCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s6s10;s6s11;s9;s6;s4s5s9;s4s14;s15;s7s18;s7;s7;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s3;s18;s18;s19;s19;s24;s25;s26;s27;s29;s30;s31;/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-29076.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=000219083-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">000219083</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">3 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000508 0.000116 0.084710 0.022461</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.126782e-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">3233.5906504796</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">876</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">121</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C24H27ClN2O3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.98124"
                                 y3="4.526851"
                                 z3="0.148094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.223519"
                                 y3="-0.286856"
                                 z3="-0.274124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.896257"
                                 y3="1.195792"
                                 z3="0.691021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.992885"
                                 y3="0.163984"
                                 z3="-1.42138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.016948"
                                 y3="1.112501"
                                 z3="-2.164946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.843601"
                                 y3="-0.660396"
                                 z3="1.010401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.23149"
                                 y3="-0.550973"
                                 z3="0.621489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.662139"
                                 y3="-0.183258"
                                 z3="0.203681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.976392"
                                 y3="-0.725875"
                                 z3="-0.441662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.278716"
                                 y3="-0.998854"
                                 z3="1.457819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.486525"
                                 y3="-0.216686"
                                 z3="-0.808284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.921216"
                                 y3="-0.553886"
                                 z3="2.032158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.15805"
                                 y3="0.206503"
                                 z3="-0.15717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.157181"
                                 y3="-0.991284"
                                 z3="0.523563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.516244"
                                 y3="-0.369572"
                                 z3="1.602675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.592162"
                                 y3="0.274681"
                                 z3="-1.443691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-8.38919"
                                 y3="-0.857725"
                                 z3="-0.395672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.660007"
                                 y3="-0.694704"
                                 z3="0.657431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.003083"
                                 y3="-0.677777"
                                 z3="1.441162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.633256"
                                 y3="0.754359"
                                 z3="0.219183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.809029"
                                 y3="-1.736582"
                                 z3="0.067054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.937264"
                                 y3="1.014204"
                                 z3="-0.298583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.134627"
                                 y3="-1.750451"
                                 z3="-0.453816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.742818"
                                 y3="1.860981"
                                 z3="0.336062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.08211"
                                 y3="-2.95948"
                                 z3="0.025738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.310787"
                                 y3="2.303126"
                                 z3="-0.722951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.689224"
                                 y3="-2.913568"
                                 z3="-1.021991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.161011"
                                 y3="3.146125"
                                 z3="-0.051808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.653523"
                                 y3="-4.136694"
                                 z3="-0.504004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.428353"
                                 y3="3.401593"
                                 z3="-0.596437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.956748"
                                 y3="-4.122065"
                                 z3="-1.042043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.735537"
                                 y3="-1.650495"
                                 z3="-1.007111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.227814"
                                 y3="-2.070446"
                                 z3="1.184824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.056166"
                                 y3="-0.871667"
                                 z3="2.232785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.715431"
                                 y3="0.439158"
                                 z3="-1.668105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.377604"
                                 y3="-1.250058"
                                 z3="-1.190706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.019057"
                                 y3="0.492001"
                                 z3="2.412629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.654371"
                                 y3="-1.203542"
                                 z3="2.887081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.352082"
                                 y3="0.11325"
                                 z3="-0.905346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.215766"
                                 y3="1.282492"
                                 z3="0.147537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.170502"
                                 y3="-0.205427"
                                 z3="1.299813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.108876"
                                 y3="-1.977274"
                                 z3="1.012516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.435832"
                                 y3="0.701082"
                                 z3="1.935673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.421945"
                                 y3="-0.991812"
                                 z3="2.515841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.628272"
                                 y3="-1.793462"
                                 z3="-0.93258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-9.290943"
                                 y3="-0.466676"
                                 z3="0.09879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.976416"
                                 y3="1.790543"
                                 z3="-0.101578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.475888"
                                 y3="-1.682699"
                                 z3="0.198823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.710749"
                                 y3="0.032173"
                                 z3="-0.172623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.998181"
                                 y3="0.166366"
                                 z3="2.156429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.094635"
                                 y3="-1.595688"
                                 z3="2.049147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.731016"
                                 y3="1.735521"
                                 z3="0.722275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.057411"
                                 y3="-3.002055"
                                 z3="0.399616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.313746"
                                 y3="2.461136"
                                 z3="-1.132723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.705557"
                                 y3="-2.875261"
                                 z3="-1.428821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.064957"
                                 y3="-5.060444"
                                 z3="-0.50614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.726152"
                                 y3="4.406706"
                                 z3="-0.903317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.400285"
                                 y3="-5.027476"
                                 z3="-1.467618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C24H27ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.7863999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,31,18,25,27,30,26,14,10,11,15,19,12,13,17,24,28,9,21,20,23,22,16,8,1,6,7,5,3,4,2/E:(9,10)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58ClSOOO1NNCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s6s10;s6s11;s9;s6;s4s5s9;s4s14;s15;s7s18;s7;s7;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s3;s18;s18;s19;s19;s24;s25;s26;s27;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2067164 0.0482251 0.0417940</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 154465 LenC2= 22672 LenP2D= 66797.</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= 380 RedAO= T EigKep= 5.04D-04 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 352 353 353 353 354 MxSgAt= 58 MxSgA2= 58.</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">-2121.65739343564</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.63879084378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018602591864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.03865796574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399867121962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.54447316943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.494184796309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.17045816657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.625984997137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.21314004488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042681878310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22028577420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007145729321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22096552564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000679751445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22099445049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028924846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22100031745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005866958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22119616242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195844977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22121065322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014490800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22120933194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001321288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22121091583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001583895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22121094579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22121094818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22121094856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2122.22121094870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</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">-2122.22121095</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.113626483557e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.144981971374e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.980381368752e+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=      457054 IEndB=      457054 NGot=   402653184 MDV=   402357551</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402357551 LenY=   402212710</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 402652220 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= 600000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.13D-14 1.00D-09 XBig12= 8.28D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.13D-14 1.00D-09 XBig12= 2.28D+02 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.13D-14 1.00D-09 XBig12= 1.66D+00 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.13D-14 1.00D-09 XBig12= 1.43D-03 2.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 3.13D-14 1.00D-09 XBig12= 2.45D-07 2.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 3.13D-14 1.00D-09 XBig12= 3.33D-11 3.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.13D-14 1.00D-09 XBig12= 6.51D-15 5.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.25D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 827 with 177 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 313.21 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">365.477 -12.712 376.945 -32.052 1.433 197.207</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">591.802 -12.328 732.178 -89.227 -0.680 350.884</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">PT15735.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T13:06:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-100.70216 -88.10299 -18.81507 -18.77211 -18.76260 -14.04986 -13.99370 -10.03856 -9.97367 -9.97356 -9.97156 -9.96897 -9.96478 -9.94914 -9.94759 -9.94478 -9.93939 -9.92966 -9.92646 -9.92269 -9.92191 -9.92045 -9.91965 -9.91823 -9.91543 -9.91369 -9.91281 -9.90956 -9.90679 -9.90322 -9.89824 -9.18118 -7.70466 -7.00691 -6.99319 -6.99293 -5.72775 -5.72309 -5.71358 -1.01679 -0.95103 -0.93320 -0.89757 -0.84654 -0.81160 -0.78982 -0.77282 -0.76179 -0.73270 -0.72674 -0.70753 -0.70453 -0.68961 -0.68056 -0.67732 -0.66943 -0.63784 -0.61725 -0.59462 -0.58265 -0.57710 -0.56604 -0.55669 -0.54846 -0.53505 -0.51364 -0.50876 -0.50399 -0.49765 -0.47927 -0.47249 -0.45933 -0.45014 -0.44379 -0.43692 -0.43166 -0.42440 -0.41937 -0.41754 -0.41618 -0.41028 -0.40542 -0.40249 -0.39891 -0.39198 -0.38882 -0.38447 -0.38154 -0.37956 -0.36556 -0.36077 -0.35912 -0.35569 -0.34866 -0.34681 -0.34304 -0.33918 -0.33380 -0.32962 -0.32663 -0.32060 -0.31633 -0.31284 -0.31033 -0.30751 -0.30203 -0.29820 -0.29627 -0.28915 -0.27868 -0.27400 -0.26917 -0.26168 -0.26126 -0.24025 -0.23379 -0.23005 -0.22964 -0.20651 -0.17121 -0.16581</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="259">-0.05998 -0.05752 -0.05052 -0.04501 -0.02348 -0.01651 0.00202 0.02561 0.02715 0.04756 0.05965 0.06418 0.07441 0.07869 0.08431 0.08667 0.08820 0.09225 0.09668 0.09874 0.10350 0.10503 0.11368 0.11789 0.11891 0.12649 0.12853 0.13104 0.13156 0.13480 0.13687 0.14232 0.14585 0.14626 0.15142 0.15603 0.15781 0.16405 0.16886 0.16956 0.17376 0.18034 0.18336 0.18583 0.19163 0.19261 0.19889 0.20160 0.20606 0.21056 0.21083 0.21748 0.22246 0.22675 0.23008 0.23274 0.23957 0.24070 0.24485 0.25682 0.25766 0.26459 0.26570 0.27240 0.27580 0.28150 0.28432 0.28848 0.29151 0.29963 0.30372 0.30646 0.31084 0.31906 0.32010 0.32491 0.32581 0.33140 0.33890 0.34398 0.34746 0.34804 0.35396 0.35605 0.36265 0.36313 0.36583 0.36752 0.36846 0.37399 0.37916 0.38173 0.38342 0.38541 0.38793 0.39016 0.39664 0.40207 0.40605 0.40809 0.40962 0.41491 0.42235 0.42374 0.43349 0.43569 0.44023 0.44630 0.44972 0.45764 0.46020 0.46583 0.47058 0.47573 0.47913 0.48918 0.50110 0.50445 0.50764 0.51315 0.51845 0.52483 0.53098 0.53522 0.54199 0.55498 0.55812 0.57063 0.57756 0.59349 0.60396 0.61061 0.62556 0.62811 0.64003 0.64931 0.65794 0.66469 0.67280 0.68120 0.68764 0.69320 0.69425 0.71207 0.72064 0.73276 0.74158 0.75833 0.76284 0.77396 0.78812 0.79336 0.80590 0.82111 0.82737 0.84430 0.85219 0.86553 0.86805 0.87318 0.87857 0.87963 0.88385 0.89008 0.91609 0.92459 0.93133 0.93784 0.94609 0.95139 0.95586 0.96239 0.96508 0.98862 0.99496 0.99991 1.00814 1.01270 1.02362 1.03059 1.04101 1.04900 1.05799 1.07542 1.07793 1.08220 1.09794 1.10743 1.11342 1.11824 1.13311 1.14240 1.14778 1.16233 1.16520 1.16838 1.18801 1.19490 1.20094 1.21316 1.22434 1.24538 1.25278 1.26341 1.27300 1.30063 1.33609 1.34819 1.35736 1.37847 1.42988 1.46196 1.47570 1.48439 1.52956 1.59714 1.62425 1.64546 1.73084 1.78643 5.12011 5.15561 5.26622 5.87637 5.90967 5.91476 7.51610 8.82771 22.26320 22.31948 22.39098 22.48357 22.51067 22.51934 22.53106 22.54866 22.56550 22.58379 22.58641 22.59581 22.61427 22.62364 22.65085 22.65710 22.66445 22.66927 22.67917 22.68528 22.69490 22.70933 22.77760 22.78166 31.55168 31.55725 41.48390 41.54891 41.56499 191.78677 217.73064</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">Cl S O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.067061 0.221828 -0.471959 -0.199373 -0.232731 -0.067315 -0.238299 0.313198 -0.292185 -0.464628 -0.541865 -0.397411 -0.362543 -0.474348 -0.339347 0.189888 -0.322428 -0.418590 -0.518241 0.544191 0.500373 -0.378922 -0.340320 -0.246726 -0.318122 -0.260602 -0.272739 -0.155942 -0.259469 -0.279519 -0.250016 0.264496 0.208306 0.216278 0.262894 0.205042 0.214741 0.205217 0.214613 0.193867 0.259597 0.239901 0.177559 0.212402 0.221192 0.241710 0.354427 0.230325 0.247674 0.245983 0.250276 0.275041 0.242609 0.249146 0.245242 0.228147 0.260719 0.233818</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl S O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.067061 0.221828 -0.117532 -0.199373 -0.232731 -0.067315 -0.238299 0.313198 -0.027689 -0.040043 -0.073928 0.022547 0.045938 0.025150 0.050613 0.189888 0.140474 0.059410 -0.021982 0.544191 0.500373 -0.378922 -0.340320 0.028315 -0.075513 -0.011456 -0.027497 -0.155942 -0.031322 -0.018800 -0.016198</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">-7.55992732e-01 -2.15939049e+00 9.99883460e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.65476926e+02 -1.27118130e+01 3.76945252e+02 -3.20518449e+01 1.43303172e+00 1.97206973e+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">-17.8231 -7.2173 -3.9848 0.0003 0.0008 0.0011 1.6356 8.6147 17.9283</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        y3="-2.251869"
                        z3="1.796658"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.279692"
                        y3="-4.657837"
                        z3="1.265767"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.693204"
                        y3="4.776903"
                        z3="0.028063"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.609623"
                        y3="-4.398848"
                        z3="2.205783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.7863999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,31,18,25,27,30,26,14,10,11,15,19,12,13,17,24,28,9,21,20,23,22,16,8,1,6,7,5,3,4,2/E:(9,10)(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58ClSOOO1NNCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s6s10;s6s11;s9;s6;s4s5s9;s4s14;s15;s7s18;s7;s7;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s3;s18;s18;s19;s19;s24;s25;s26;s27;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
