<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264725</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="-4.85524"
                        y3="0.48115"
                        z3="-2.91871"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.44557"
                        y3="-0.80017"
                        z3="-0.57482"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.7670"
                        y3="1.57686"
                        z3="0.44516"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.47026"
                        y3="2.5186"
                        z3="-0.62484"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.70072"
                        y3="2.00386"
                        z3="1.82468"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.34531"
                        y3="1.17064"
                        z3="0.44071"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.18963"
                        y3="0.18842"
                        z3="0.21862"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.0547"
                        y3="-1.36205"
                        z3="0.04702"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.72182"
                        y3="-2.29587"
                        z3="1.24596"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.47708"
                        y3="-2.08418"
                        z3="-1.19091"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.67509"
                        y3="-3.72496"
                        z3="0.65239"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.58087"
                        y3="-3.58701"
                        z3="-0.87846"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.47625"
                        y3="0.03742"
                        z3="0.21165"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7320"
                        y3="-2.1696"
                        z3="2.38243"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48555"
                        y3="2.12865"
                        z3="-0.69955"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.64882"
                        y3="0.93375"
                        z3="1.12422"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.5703"
                        y3="1.69659"
                        z3="-1.69857"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.78852"
                        y3="0.51636"
                        z3="0.17977"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.91888"
                        y3="1.49272"
                        z3="-0.99569"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.35851"
                        y3="0.91912"
                        z3="0.15633"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.90044"
                        y3="0.96988"
                        z3="-1.12873"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.07246"
                        y3="0.35131"
                        z3="1.21476"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.17313"
                        y3="0.43272"
                        z3="-1.34969"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.34626"
                        y3="-0.18507"
                        z3="0.99618"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.88855"
                        y3="-0.14298"
                        z3="-0.29069"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.16831"
                        y3="-1.30195"
                        z3="-0.07707"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.70544"
                        y3="-2.03406"
                        z3="1.63054"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.02082"
                        y3="-1.81205"
                        z3="-2.10796"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.41826"
                        y3="-1.80212"
                        z3="-1.35362"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.81138"
                        y3="-4.2786"
                        z3="1.05631"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.56846"
                        y3="-4.30695"
                        z3="0.93449"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7087"
                        y3="-4.13227"
                        z3="-1.27662"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.46864"
                        y3="-4.02798"
                        z3="-1.36337"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.71881"
                        y3="-2.55675"
                        z3="2.10566"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.86338"
                        y3="-1.11724"
                        z3="2.68438"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.40137"
                        y3="-2.72371"
                        z3="3.26853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.73147"
                        y3="3.12147"
                        z3="-0.25776"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.50351"
                        y3="2.26665"
                        z3="-1.2155"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.50403"
                        y3="0.17832"
                        z3="1.93447"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.90755"
                        y3="1.89127"
                        z3="1.63459"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.66552"
                        y3="2.4625"
                        z3="-2.49173"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.26452"
                        y3="0.7655"
                        z3="-2.21207"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.59533"
                        y3="-0.51121"
                        z3="-0.20212"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.73958"
                        y3="0.46202"
                        z3="0.7401"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.6697"
                        y3="1.11905"
                        z3="-1.71678"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.30201"
                        y3="2.46685"
                        z3="-0.63306"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.34667"
                        y3="1.43303"
                        z3="-1.95601"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.64215"
                        y3="0.33259"
                        z3="2.22356"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.91028"
                        y3="-0.62883"
                        z3="1.81759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <formula concise="C18H24Cl2N2O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.17579999999975</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/C18H24Cl2N2O2S/c1-13-6-5-7-15(13)18(22-10-3-2-4-11-22)21-25(23,24)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,2-7,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,17,18,12,11,10,22,24,15,16,21,9,20,8,25,23,13,2,1,7,6,4,5,3/E:(3,4)(10,11)(23,24)/CRV:8.3,9.3,12.3,14.3,16.3,17.3,18.3,21.2,23.1,24.1/rA:49ClClSO1O1NN2CCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s8;s8;s9;s10s11;s6s7s8;s9;s6;s6;s15;s16;s17s18;s3;s20;s20;s1s21;s22;s2s23s24;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s24;/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-27339.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=000264725.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264725</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">35 35 32 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">34.9688527 34.9688527 31.9720718 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 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="49">3 3 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 3 3 3 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">23 25 4 5 7 20 13 15 16 13 9 10 13 26 11 14 27 12 28 29 12 30 31 32 33 34 35 36 17 37 38 18 39 40 19 41 42 19 43 44 45 46 21 22 23 47 24 48 25 25 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.7116 1.7137 1.456 1.4456 1.7012 1.7461 1.4464 1.4959 1.4908 1.2955 1.5557 1.5452 1.5232 1.1221 1.5482 1.5258 1.1178 1.5385 1.1003 1.1078 1.5399 1.1026 1.1029 1.103 1.1035 1.0956 1.1027 1.0961 1.5367 1.1142 1.1179 1.5379 1.1172 1.1155 1.5344 1.1067 1.1064 1.5336 1.1131 1.1052 1.106 1.1078 1.3956 1.3973 1.399 1.098 1.3993 1.0969 1.4017 1.3971 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">4 4 4 5 5 7 13 13 15 3 9 9 9 10 10 13 8 8 8 11 11 14 8 8 8 12 12 28 9 9 9 12 12 30 10 10 10 11 11 32 6 6 7 9 9 9 34 34 35 6 6 6 17 17 37 6 6 6 18 18 39 15 15 15 19 19 41 16 16 16 19 19 43 17 17 17 18 18 45 3 3 21 20 20 23 20 20 24 1 1 21 22 22 25 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">3 3 3 3 3 3 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">5 7 20 7 20 20 15 16 16 13 10 13 26 13 26 26 11 14 27 14 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 7 8 8 34 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 19 43 44 43 44 44 18 45 46 45 46 46 21 22 22 23 47 47 24 48 48 21 25 25 25 49 49 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">120.0603 108.3866 107.9297 110.0202 108.1135 100.5484 115.9377 118.2613 111.6719 130.8682 104.8867 112.7637 109.252 111.9622 107.9043 109.8537 105.3708 112.5003 108.6094 112.4551 108.7036 109.0473 105.5804 111.5551 110.8542 112.1801 110.0626 106.6747 107.4753 110.2857 111.382 111.1761 110.5548 106.0132 107.0692 110.8695 110.8171 111.2821 110.5982 106.2591 120.3035 120.5824 119.0019 112.2671 111.2128 111.136 107.4044 107.2939 107.279 112.4375 106.806 110.3972 110.6413 110.7796 105.4801 114.1759 109.0657 106.033 110.9722 110.0023 106.1806 111.0987 109.3955 110.0751 110.1599 110.1025 105.8761 111.1558 109.4272 109.8596 109.8462 110.2889 106.1354 111.1612 110.0521 109.6996 110.018 109.7747 106.0047 119.5076 119.5703 120.9221 118.995 120.8828 120.1186 120.1704 120.2082 119.6185 119.7676 120.0534 120.179 119.0568 120.5996 120.3435 119.7334 119.5918 120.6748</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">4 5 20 4 4 5 5 7 7 15 15 16 16 13 13 13 16 16 16 13 13 13 15 15 15 3 3 10 10 10 13 13 13 26 26 26 9 9 9 13 13 13 26 26 26 9 9 10 10 26 26 8 8 8 14 14 14 27 27 27 8 8 8 11 11 11 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 6 6 6 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 3 3 22 22 3 3 21 21 20 20 47 47 20 20 48 48 1 1 21 21 22 22 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">7 7 7 20 20 20 20 20 20 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">13 13 13 21 22 21 22 21 22 7 8 7 8 17 37 38 17 37 38 18 39 40 18 39 40 6 8 11 14 27 11 14 27 11 14 27 12 28 29 12 28 29 12 28 29 6 7 6 7 6 7 12 30 31 12 30 31 12 30 31 34 35 36 34 35 36 34 35 36 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 19 41 42 19 41 42 19 41 42 19 43 44 19 43 44 19 43 44 18 45 46 18 45 46 18 45 46 17 45 46 17 45 46 17 45 46 23 47 23 47 24 48 24 48 1 25 1 25 25 49 25 49 2 24 2 24 2 23 2 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">61.9576 -71.1149 175.0294 21.0584 -158.8449 152.341 -27.5624 -92.3623 87.7344 -75.2146 108.674 148.0914 -28.0201 -85.443 153.0149 38.8244 54.0089 -67.5332 178.2763 85.8233 -38.9439 -152.9034 -52.5925 -177.3597 68.6807 0.8828 177.0552 28.628 151.4913 -87.698 150.716 -86.4207 34.3899 -86.8262 36.0371 156.8477 -31.0639 -153.1732 88.1008 -153.6725 84.2182 -34.5078 85.3225 -36.7868 -155.5129 110.6497 -65.5118 -131.3403 52.4982 -11.4699 172.3686 -15.4735 -136.8142 105.7625 -138.3658 100.2936 -17.1297 100.7882 -20.5525 -137.9758 -67.9975 52.376 171.8244 50.795 171.1685 -69.3831 171.4435 -68.183 51.2654 21.5816 143.1427 -99.1134 143.288 -95.1509 22.593 -98.1066 23.4545 141.1984 -3.685 -124.9859 117.149 117.0962 -4.2047 -122.0698 -125.4384 113.2607 -4.6044 -55.4317 -177.2666 66.7927 63.8973 -57.9376 -173.8783 -179.4874 58.6777 -57.263 51.8067 -69.6931 174.1576 175.5539 54.0541 -62.0951 -67.2444 171.2558 55.1065 54.1758 176.3195 -67.4208 175.5641 -62.2922 53.9675 -68.0326 54.111 170.3707 -51.9229 -174.0863 69.6298 69.3317 -52.8317 -169.1155 -174.025 63.8116 -52.4722 179.6307 -1.0556 -0.4673 178.8464 -179.7026 0.9209 0.3955 -178.981 -179.8595 0.1648 0.8214 -179.1543 -0.0151 -179.9208 179.3651 -0.5406 0.1347 -179.7647 -179.8897 0.2109 179.8155 -0.285 -0.2786 179.6209</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">294</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 22155 NPrTT= 108474 LenC2= 18359 LenP2D= 55012.</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= 322 RedAO= T EigKep= 5.48D-04 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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 20 out of a maximum of 294</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="141">0.00020 0.00322 0.00427 0.00481 0.00496 0.00526 0.00558 0.00968 0.01050 0.01503 0.01741 0.01959 0.02029 0.02047 0.02082 0.02091 0.02097 0.02110 0.02114 0.02118 0.02126 0.02136 0.02262 0.02623 0.03057 0.03739 0.03884 0.03929 0.04069 0.04285 0.04334 0.04495 0.04587 0.04864 0.04916 0.04943 0.05208 0.05446 0.05503 0.05560 0.05610 0.05673 0.05829 0.06060 0.06168 0.06368 0.06526 0.06966 0.07080 0.07198 0.07275 0.07861 0.07895 0.08210 0.08385 0.09188 0.09212 0.09297 0.09400 0.10309 0.11705 0.12023 0.12053 0.12456 0.12785 0.14414 0.14789 0.15895 0.15917 0.15984 0.15998 0.16012 0.16048 0.16198 0.16825 0.18653 0.19734 0.20338 0.21114 0.22050 0.22896 0.23124 0.23686 0.24507 0.24641 0.24997 0.25036 0.25402 0.25767 0.25963 0.26313 0.27081 0.27543 0.28137 0.28290 0.28384 0.28593 0.29216 0.29952 0.30169 0.30252 0.31220 0.31659 0.31819 0.31997 0.32073 0.32229 0.32345 0.32422 0.32527 0.32817 0.32912 0.32959 0.33005 0.33043 0.33099 0.33237 0.33298 0.33358 0.33382 0.33498 0.33537 0.33866 0.33940 0.34030 0.34157 0.34292 0.34413 0.34733 0.35056 0.41954 0.42310 0.45342 0.45880 0.45945 0.46484 0.48870 0.61255 0.66601 0.79300 1.41295</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.92276987D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199081 0.00000161 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000092 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  <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">0.000109 0.000013 0.008673 0.001991</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.299761e-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 3 3 3 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">23 25 4 5 7 20 13 15 16 13 9 10 13 26 11 14 27 12 28 29 12 30 31 32 33 34 35 36 17 37 38 18 39 40 19 41 42 19 43 44 45 46 21 22 23 47 24 48 25 25 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.8076 1.808 1.6377 1.6414 1.8626 1.8852 1.3788 1.4921 1.4902 1.3477 1.5617 1.5587 1.5367 1.1073 1.5559 1.539 1.1087 1.5575 1.1045 1.1033 1.5662 1.1048 1.1075 1.1043 1.1054 1.1081 1.1064 1.1057 1.5474 1.1073 1.1021 1.5426 1.0986 1.111 1.544 1.1061 1.1076 1.5451 1.1077 1.1068 1.1057 1.1094 1.4016 1.4027 1.41 1.0941 1.4113 1.094 1.4141 1.4118 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">4 4 4 5 5 7 13 13 15 3 9 9 9 10 10 13 8 8 8 11 11 14 8 8 8 12 12 28 9 9 9 12 12 30 10 10 10 11 11 32 6 6 7 9 9 9 34 34 35 6 6 6 17 17 37 6 6 6 18 18 39 15 15 15 19 19 41 16 16 16 19 19 43 17 17 17 18 18 45 3 3 21 20 20 23 20 20 24 1 1 21 22 22 25 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">3 3 3 3 3 3 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">5 7 20 7 20 20 15 16 16 13 10 13 26 13 26 26 11 14 27 14 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 7 8 8 34 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 19 43 44 43 44 44 18 45 46 45 46 46 21 22 22 23 47 47 24 48 48 21 25 25 25 49 49 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">119.4505 112.9977 106.2268 112.0572 106.9007 96.1076 123.7128 123.0352 112.8163 121.205 102.2154 114.4028 109.4012 113.0854 107.9234 109.4498 102.9513 115.5122 105.791 114.1061 109.0725 108.9085 104.1387 112.3033 108.1812 113.0276 111.2644 107.8511 106.3023 111.1528 109.6422 112.4255 110.506 106.8362 105.8007 110.8613 110.7929 112.0977 110.4576 106.894 129.4222 119.4991 110.9875 111.2389 111.7025 110.6774 108.3795 107.2209 107.4322 110.2054 109.4203 109.7261 111.194 108.6366 107.6096 112.0162 110.1081 107.0172 111.4453 109.1088 106.9101 112.3677 107.8687 108.8636 110.7626 109.6148 107.204 110.1421 109.4295 108.9258 109.9117 110.8617 107.5168 109.9168 110.4725 109.5639 110.6351 109.2587 106.9362 117.7596 118.5222 123.6873 117.6985 120.8287 121.4547 117.908 120.4594 121.6119 118.5886 121.2565 120.1549 119.9091 120.7285 119.3624 121.0107 118.3508 120.6356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-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="146">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">4 5 20 4 4 5 5 7 7 15 15 16 16 13 13 13 16 16 16 13 13 13 15 15 15 3 3 10 10 10 13 13 13 26 26 26 9 9 9 13 13 13 26 26 26 9 9 10 10 26 26 8 8 8 14 14 14 27 27 27 8 8 8 11 11 11 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 6 6 6 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 3 3 22 22 3 3 21 21 20 20 47 47 20 20 48 48 1 1 21 21 22 22 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">7 7 7 20 20 20 20 20 20 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">13 13 13 21 22 21 22 21 22 7 8 7 8 17 37 38 17 37 38 18 39 40 18 39 40 6 8 11 14 27 11 14 27 11 14 27 12 28 29 12 28 29 12 28 29 6 7 6 7 6 7 12 30 31 12 30 31 12 30 31 34 35 36 34 35 36 34 35 36 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 19 41 42 19 41 42 19 41 42 19 43 44 19 43 44 19 43 44 18 45 46 18 45 46 18 45 46 17 45 46 17 45 46 17 45 46 23 47 23 47 24 48 24 48 1 25 1 25 25 49 25 49 2 24 2 24 2 23 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">97.031 -41.4103 -152.4379 26.7624 -151.2896 155.3427 -22.7092 -89.3651 92.583 -18.5363 157.6535 153.34 -30.4703 -131.903 105.534 -12.3181 55.4813 -67.0817 175.0661 129.9699 5.3584 -110.4896 -57.3568 178.0318 62.1837 -20.9198 162.6318 42.0425 167.0804 -72.3812 164.6417 -70.3203 50.2181 -72.167 52.871 173.4094 -40.2334 -162.8723 78.2161 -163.7235 73.6376 -45.274 75.0587 -47.5801 -166.4918 117.1011 -66.0506 -126.4151 50.4331 -6.064 170.7843 -28.102 -150.7407 91.3645 -154.0514 83.3099 -34.5849 83.92 -38.7187 -156.6135 -60.2509 60.9994 -179.3411 58.801 -179.9487 -60.2892 -179.0804 -57.83 61.8294 22.8278 144.5788 -96.9079 144.9901 -93.2589 25.2544 -93.4874 28.2636 146.7769 3.3596 -117.5928 123.3153 125.1915 4.2391 -114.8528 -115.5417 123.5059 4.414 -54.59 -176.9633 67.0252 66.9241 -55.4492 -171.4607 -174.8336 62.7931 -53.2184 56.0095 -64.9239 177.7957 179.8755 58.9421 -58.3383 -62.2964 176.7702 59.4898 54.6191 176.9884 -65.452 175.34 -62.2907 55.269 -66.5665 55.8028 173.3624 -54.213 -176.486 66.0431 66.4311 -55.8419 -173.3128 -174.8427 62.8843 -54.5866 -178.6448 -0.1717 -0.7019 177.7712 178.4677 0.0982 0.5395 -177.83 -179.9051 0.1191 1.6319 -178.3439 0.207 -179.7583 178.5567 -1.4086 -0.0133 -179.3782 179.9619 0.597 179.8549 -0.7636 -0.1792</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.85524"
                                 y3="0.48115"
                                 z3="-2.918711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.445567"
                                 y3="-0.800172"
                                 z3="-0.574818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.766999"
                                 y3="1.576862"
                                 z3="0.445157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.470264"
                                 y3="2.518604"
                                 z3="-0.62484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.700718"
                                 y3="2.003858"
                                 z3="1.824683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.345314"
                                 y3="1.170642"
                                 z3="0.440707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.189632"
                                 y3="0.188422"
                                 z3="0.218623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.054702"
                                 y3="-1.362053"
                                 z3="0.047022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.721824"
                                 y3="-2.295871"
                                 z3="1.245958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.477076"
                                 y3="-2.084184"
                                 z3="-1.190905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.675094"
                                 y3="-3.724963"
                                 z3="0.652387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.580872"
                                 y3="-3.587012"
                                 z3="-0.878457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.476245"
                                 y3="0.037416"
                                 z3="0.211646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.731999"
                                 y3="-2.169595"
                                 z3="2.382434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.485554"
                                 y3="2.128648"
                                 z3="-0.699546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
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                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C18H24Cl2N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.17579999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24Cl2N2O2S/c1-13-6-5-7-15(13)18(22-10-3-2-4-11-22)21-25(23,24)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,2-7,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,17,18,12,11,10,22,24,15,16,21,9,20,8,25,23,13,2,1,7,6,4,5,3/E:(3,4)(10,11)(23,24)/CRV:8.3,9.3,12.3,14.3,16.3,17.3,18.3,21.2,23.1,24.1/rA:49ClClSO1O1NN2CCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s8;s8;s9;s10s11;s6s7s8;s9;s6;s6;s15;s16;s17s18;s3;s20;s20;s1s21;s22;s2s23s24;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.512997 3.715190 2.456578 5.466494 5.113349 3.136825 2.825302 5.050498 4.812496 1.765167 1.770709 0.000000 8.462278 9.984882 3.888344 3.278614 4.167202 2.107777 3.910331 4.544549 5.712109 5.435360 6.986988 6.834685 3.362641 5.913210 1.114159 2.745460 2.193134 3.348061 2.825265 5.561451 6.091496 6.597555 7.489675 7.912006 8.289904 4.448612 5.852351 5.316754 5.549200 7.757233 7.525255 7.599107 7.239209 6.229191 5.161426 6.834460 0.000000 6.820751 8.544222 2.896346 2.075608 3.764361 2.157059 2.846407 3.881402 5.188744 4.350986 6.278368 5.863870 2.647072 5.842484 1.117884 3.442860 2.197713 3.975125 3.508852 4.314275 4.591720 5.523966 5.967040 6.717311 6.893480 4.099087 5.218525 4.207121 4.213281 6.962796 6.997767 6.448381 6.369908 6.261219 5.339387 6.768780 1.776478 0.000000 9.670701 10.307687 4.734518 5.274659 4.585252 2.135103 3.732219 2.834741 3.126004 4.358375 4.497147 5.078268 2.664562 2.511848 3.432076 1.117205 3.938088 2.200724 3.509319 6.170888 7.143317 6.618012 8.353994 7.914505 8.688497 2.519958 3.580370 4.743700 4.925003 5.280684 4.689653 6.058554 5.444328 2.748822 1.628269 3.378950 3.750323 4.276163 0.000000 9.975348 10.923024 4.833741 4.966275 4.613565 2.094101 4.327539 4.066636 4.739258 5.449300 6.122960 6.460681 3.372359 4.293226 2.743473 1.115465 3.355830 2.187002 2.846050 6.511055 7.404976 7.160188 8.736748 8.534877 9.231271 3.697687 5.065739 5.592940 5.894548 6.927335 6.379747 7.415575 6.789383 4.476871 3.353130 5.122140 2.545112 3.747451 1.785206 0.000000 8.758509 10.796005 5.390445 4.537968 6.156770 3.465691 4.959762 4.864893 6.355339 5.210927 7.220245 6.598862 4.240541 6.788608 2.171566 3.925870 1.106699 3.490771 2.179336 6.758934 6.870043 7.974683 8.177331 9.130375 9.208979 4.499873 6.780428 4.596092 5.479684 8.134932 7.666020 7.328725 6.695675 6.806733 6.344292 7.853367 2.509442 2.518214 4.983455 4.172698 0.000000 8.155414 9.970847 4.896155 4.420556 5.792412 2.836600 3.961848 3.330710 4.869275 3.515456 5.558384 4.853612 3.098779 5.477937 2.180067 3.362562 1.106399 2.847022 2.178378 6.103392 6.262758 7.216098 7.494875 8.313870 8.425537 2.973519 5.399265 2.863804 3.928204 6.491775 6.009575 5.603160 4.932664 5.466849 5.261255 6.554124 3.107100 2.519479 4.194752 4.059266 1.766018 0.000000 9.883212 11.050963 5.790816 5.917657 6.203353 2.881736 4.480700 2.690873 3.679538 3.629801 4.425630 4.359469 3.193881 3.591961 3.415758 2.177836 2.857341 1.113130 2.179485 7.108455 7.696671 7.845156 8.893470 9.027417 9.491440 1.636242 4.561683 3.457237 4.521095 5.485907 4.450589 5.419640 4.270717 3.205990 3.420352 4.664125 4.083309 4.278174 2.496281 3.101358 3.866490 2.727800 0.000000 11.208808 12.320708 6.607978 6.682418 6.710512 3.480344 5.581100 4.169640 4.899407 5.327367 5.835970 6.025712 4.316890 4.320670 3.929234 2.177466 3.489556 1.105178 2.179183 8.131952 8.854394 8.825504 10.130639 10.109813 10.695123 3.223468 5.689095 5.206913 6.150315 6.845479 5.730344 7.105232 5.940011 3.880878 3.814027 5.261698 4.137283 5.002531 2.550431 2.489813 4.329931 3.864358 1.773203 0.000000 10.612539 12.319386 6.805490 6.391422 7.342145 3.963454 5.885833 4.726003 6.002104 5.302394 6.710762 6.290339 4.740659 6.020702 3.491826 3.491364 2.177468 2.176377 1.106045 8.246251 8.591586 9.252499 9.873560 10.458506 10.728616 3.847967 6.766871 4.696668 6.020195 7.773542 6.788844 7.237515 6.071547 5.650532 5.678613 7.092400 3.843387 4.350336 4.348193 3.864348 2.534191 2.480966 2.471074 2.544174 0.000000 10.598911 12.193538 6.227960 5.772512 6.502891 3.402230 5.661536 5.066358 6.247552 5.971029 7.290088 7.110294 4.610004 6.098749 2.837468 2.858580 2.174261 2.174570 1.107793 7.855069 8.352648 8.832986 9.717485 10.137856 10.525016 4.366418 6.819858 5.590210 6.526428 8.277727 7.470862 8.066036 7.123492 5.936632 5.458755 7.111819 2.679002 3.848105 3.881023 2.723610 2.476439 3.088559 3.090937 2.469079 1.768105 0.000000 2.850578 4.867837 2.877785 2.543891 4.162768 5.275208 3.565236 5.585402 6.380436 5.251403 7.041536 6.464329 4.610982 7.589064 5.041129 6.758919 5.928432 7.504189 7.328985 2.173992 1.097974 3.427924 2.168915 3.915613 3.423193 6.436271 5.848031 5.443218 4.298131 7.188195 8.090783 6.385094 7.304866 8.318988 7.428439 8.192566 5.614482 4.008388 7.137285 7.226184 6.123176 5.656561 7.419403 8.579001 8.026087 7.830791 0.000000 5.600249 4.855926 2.868301 4.196328 2.592571 5.362437 3.472689 5.446978 5.187368 5.870894 6.129511 6.543676 4.593052 5.930232 6.169585 6.414533 7.472496 7.708814 8.299320 2.167465 3.422096 1.096901 3.888708 2.162959 3.404986 6.459575 4.142351 6.716013 5.169077 5.878133 7.094885 6.588959 7.615822 6.987419 5.711851 5.989154 6.542990 5.723138 6.154909 6.758330 8.158263 7.399396 7.679652 8.512978 9.232105 8.707759 4.332101 0.000000 4.864937 2.847816 4.890344 5.965365 4.965033 7.601158 5.406822 7.223817 6.862260 7.208843 7.369593 7.625914 6.618963 7.816487 8.284810 8.728149 9.470547 9.902564 10.441646 3.415769 3.908476 2.168337 3.420811 1.090761 2.163646 8.325053 5.791893 8.052956 6.310830 6.829190 8.380925 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2962938 0.0928382 0.0845688</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.07980 -0.07285 -0.06364 -0.01996 0.00900 0.03875 0.04670 0.06187 0.06481 0.06716 0.07399 0.07799 0.08983 0.09454 0.09674 0.10317 0.10956 0.11118 0.11472 0.11800 0.11912 0.12695 0.13063 0.13272 0.13853 0.14197 0.14746 0.15518 0.15924 0.16696 0.16728 0.17451 0.17738 0.18280 0.18443 0.18801 0.19313 0.19933 0.20177 0.20291 0.20550 0.21175 0.22476 0.23051 0.23330 0.23698 0.24125 0.24764 0.25109 0.25319 0.26782 0.28218 0.28261 0.28412 0.29010 0.29784 0.30055 0.30401 0.30856 0.31213 0.31935 0.32160 0.32643 0.32991 0.33254 0.33389 0.34237 0.34329 0.35053 0.35730 0.36123 0.36322 0.36515 0.37396 0.37863 0.38263 0.38733 0.39079 0.39290 0.40104 0.40376 0.41385 0.41702 0.42934 0.43385 0.44216 0.45333 0.46022 0.46171 0.47506 0.47785 0.47988 0.48376 0.48910 0.49590 0.49965 0.51136 0.51612 0.52329 0.53773 0.55215 0.56187 0.56583 0.59295 0.59811 0.60924 0.61347 0.62667 0.63092 0.63240 0.65101 0.65348 0.66349 0.67727 0.68236 0.69548 0.70872 0.71447 0.72710 0.73895 0.75363 0.76360 0.78083 0.79161 0.82044 0.83184 0.84586 0.85203 0.86587 0.87779 0.88128 0.89159 0.90481 0.91572 0.93075 0.94576 0.95757 0.96339 0.97414 0.97853 0.98929 0.99591 1.01162 1.02844 1.03104 1.05083 1.06235 1.07121 1.07522 1.08982 1.09801 1.10953 1.12199 1.12687 1.14232 1.14381 1.15574 1.16221 1.16449 1.18894 1.20409 1.21132 1.22643 1.24134 1.27126 1.27698 1.28874 1.30764 1.34834 1.36161 1.38340 1.42719 1.44014 1.49921 1.51907 1.54020 1.56154 1.57273 1.68684 5.08828 5.20041 5.21480 5.83609 5.84367 5.87349 5.87596 5.90424 5.93922 7.43275 8.76789 8.95087 22.24991 22.42779 22.48461 22.50750 22.54838 22.55198 22.58358 22.59566 22.62182 22.62486 22.63951 22.66580 22.67068 22.68077 22.69018 22.70656 22.71501 22.77034 31.52316 31.60365 41.53630 41.55104 191.70538 217.67183 217.87951</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="322">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                     <matrix cols="322"
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                             rows="322">0.74382 1.22403 0.97457 1.00947 1.09277 0.91713 1.80056 1.80260 1.78565 0.22695 0.22724 0.22813 0.90194 0.92277 0.71286 0.86850 0.94500 0.56588 0.74382 1.22403 0.97454 1.00963 1.09197 0.91786 1.78595 1.79924 1.80360 0.22816 0.22754 0.22664 0.71590 0.87971 0.94143 0.57648 0.87945 0.91904 0.74091 1.22756 0.97512 1.00596 1.15570 0.40868 1.79982 1.79814 1.80074 0.20839 0.20885 0.20713 0.74885 0.72216 0.76059 0.51260 0.44685 0.22419 1.13250 0.85910 0.95196 1.02383 1.23170 1.11007 1.07696 0.46546 0.36308 0.35658 1.13253 0.85905 0.95786 1.01696 1.24444 1.19018 0.97838 0.45711 0.41626 0.27592 1.15933 0.83090 0.82472 0.76032 0.99663 0.99816 1.03580 0.19090 0.12374 0.24125 1.15961 0.83031 0.85537 0.82507 1.00805 1.01082 0.96126 0.14727 0.25790 0.34391 1.17432 0.81388 0.72641 0.61326 0.91300 0.85074 0.86900 0.07871 0.01115 0.04022 1.17435 0.81406 0.72758 0.55419 0.90403 0.84605 0.86027 0.11755 0.04118 0.04368 1.17429 0.81414 0.72399 0.64799 0.93085 0.85260 0.88035 0.24666 0.08453 0.16464 1.17429 0.81420 0.72535 0.61599 0.92514 0.87849 0.86092 0.24949 0.13491 0.08505 1.17429 0.81423 0.72544 0.60414 0.92508 0.87128 0.86817 0.23793 0.11701 0.10258 1.17458 0.81387 0.78344 0.34924 0.86605 0.89889 0.72120 0.01162 -0.04231 0.16149 1.17422 0.81426 0.72587 0.70388 0.89664 0.92141 0.90464 0.19075 0.22445 0.19452 1.17432 0.81413 0.72973 0.66077 0.95460 0.85274 0.82177 0.17576 0.14576 0.12295 1.17432 0.81412 0.72957 0.65418 0.79794 0.94772 0.88422 0.07985 0.23250 0.12425 1.17427 0.81424 0.72406 0.61256 0.86546 0.91777 0.88608 0.04510 0.19395 0.14303 1.17427 0.81423 0.72398 0.61211 0.89483 0.89154 0.88190 0.13316 0.15594 0.09304 1.17428 0.81427 0.72311 0.61625 0.88524 0.89741 0.88282 0.12953 0.15875 0.12070 1.17424 0.81387 0.75242 0.48675 0.86140 0.86295 0.94297 -0.06688 0.17861 0.01438 1.17435 0.81399 0.75204 0.53072 0.88735 0.80199 0.93704 0.01593 0.16753 0.14089 1.17436 0.81405 0.75544 0.52852 0.89216 0.78043 0.94961 0.02492 0.13809 0.17344 1.17431 0.81391 0.74642 0.61389 0.92062 0.87449 0.82121 0.01395 0.17764 -0.08114 1.17436 0.81406 0.75444 0.50570 0.90373 0.81132 0.91337 0.05068 0.20474 0.04274 1.17435 0.81390 0.75077 0.62475 0.81296 0.84153 0.95199 -0.01062 0.17361 0.00740 0.51288 0.28371 0.51158 0.23118 0.51799 0.26269 0.51027 0.23195 0.51723 0.26329 0.51740 0.26613 0.51647 0.26386 0.51768 0.26306 0.51511 0.26944 0.51893 0.26633 0.51448 0.25943 0.51153 0.27166 0.50108 0.20274 0.51439 0.27321 0.50936 0.25689 0.51259 0.27538 0.51493 0.28534 0.51679 0.28613 0.51386 0.28051 0.51573 0.26564 0.51324 0.28938 0.50215 0.19941 0.50692 0.21300 0.51128 0.22134</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.8040 -3.7324 -0.1713</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3321</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-156.0541 -178.0819 -171.2445</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8873 -6.4541 -6.1743</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4061 -9.6217 -2.7843 3.8873 -6.4541 -6.1743</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">265.7879 -59.2118 71.8806 84.1288 1.4020 63.7571 60.8698 -23.4445 18.4549 5.7046</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12276.7156 -3171.1445 -1931.2186 188.2262 -823.2391 159.0051 171.8440 -693.0357 138.1272 -2519.7173 -2317.1948 -864.3374 45.2039 -219.9240 58.2765</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.398569"
                                 y3="-0.088011"
                                 z3="-2.439304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.468477"
                                 y3="-0.792605"
                                 z3="0.583967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.51839"
                                 y3="1.574889"
                                 z3="-0.299468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.590692"
                                 y3="2.473923"
                                 z3="-1.666424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.088417"
                                 y3="2.289164"
                                 z3="1.114429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.631159"
                                 y3="0.734381"
                                 z3="-0.096116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.341139"
                                 y3="-0.058804"
                                 z3="-0.547554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.00364"
                                 y3="-1.705815"
                                 z3="-0.118044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.312353"
                                 y3="-2.443174"
                                 z3="1.072458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.53676"
                                 y3="-2.548232"
                                 z3="-1.343536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.518724"
                                 y3="-3.944466"
                                 z3="0.71987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.607591"
                                 y3="-4.021081"
                                 z3="-0.84196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.643212"
                                 y3="-0.216839"
                                 z3="-0.237926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.812446"
                                 y3="-2.052265"
                                 z3="2.474508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.53306"
                                 y3="2.118469"
                                 z3="-0.644827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.828227"
                                 y3="0.539526"
                                 z3="0.76975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.829518"
                                 y3="2.484744"
                                 z3="-1.406018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.139766"
                                 y3="0.861763"
                                 z3="0.024295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.092737"
                                 y3="2.300326"
                                 z3="-0.537644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.243722"
                                 y3="0.857749"
                                 z3="-0.04873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.044831"
                                 y3="0.672224"
                                 z3="-1.183713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.669864"
                                 y3="0.579273"
                                 z3="1.258332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.345586"
                                 y3="0.163182"
                                 z3="-0.99169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.975778"
                                 y3="0.073703"
                                 z3="1.433748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.804673"
                                 y3="-0.139865"
                                 z3="0.311037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.1021"
                                 y3="-1.813275"
                                 z3="-0.029256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.234051"
                                 y3="-2.197572"
                                 z3="0.994215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.157995"
                                 y3="-2.366224"
                                 z3="-2.238464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.50049"
                                 y3="-2.257621"
                                 z3="-1.586365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.700517"
                                 y3="-4.565586"
                                 z3="1.126426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.457612"
                                 y3="-4.309356"
                                 z3="1.180257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.790169"
                                 y3="-4.623898"
                                 z3="-1.275501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.55636"
                                 y3="-4.496057"
                                 z3="-1.152126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.893487"
                                 y3="-2.266854"
                                 z3="2.589386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.64572"
                                 y3="-0.978681"
                                 z3="2.683765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.279787"
                                 y3="-2.628216"
                                 z3="3.253649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.339767"
                                 y3="2.829369"
                                 z3="0.181788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.683919"
                                 y3="2.181907"
                                 z3="-1.34458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.837865"
                                 y3="-0.480863"
                                 z3="1.176841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.721195"
                                 y3="1.230785"
                                 z3="1.632853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.738011"
                                 y3="3.53281"
                                 z3="-1.747473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.904672"
                                 y3="1.850697"
                                 z3="-2.311096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.281014"
                                 y3="0.1382"
                                 z3="-0.802499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.989288"
                                 y3="0.739145"
                                 z3="0.72306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.002461"
                                 y3="2.518344"
                                 z3="-1.127109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.072949"
                                 y3="3.021832"
                                 z3="0.304892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.677326"
                                 y3="0.939026"
                                 z3="-2.179117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.012378"
                                 y3="0.777205"
                                 z3="2.110017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.356653"
                                 y3="-0.15558"
                                 z3="2.432796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C18H24Cl2N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.17579999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24Cl2N2O2S/c1-13-6-5-7-15(13)18(22-10-3-2-4-11-22)21-25(23,24)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,2-7,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,17,18,12,11,10,22,24,15,16,21,9,20,8,25,23,13,2,1,7,6,4,5,3/E:(3,4)(10,11)(23,24)/CRV:8.3,9.3,12.3,14.3,16.3,17.3,18.3,21.2,23.1,24.1/rA:49ClClSO1O1NN2CCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s8;s8;s9;s10s11;s6s7s8;s9;s6;s6;s15;s16;s17s18;s3;s20;s20;s1s21;s22;s2s23s24;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 3.283492 0.000000 5.582139 6.464442 0.000000 5.502411 7.091037 1.637699 0.000000 6.817455 7.105198 1.641393 2.831882 0.000000 8.404962 9.251895 3.266109 3.983992 3.358402 0.000000 6.043494 6.941878 1.862603 2.921453 2.908550 2.465184 0.000000 7.924533 8.550060 4.142048 5.157348 4.674992 2.519686 2.379291 0.000000 7.931944 7.968959 4.623703 5.941456 4.935478 3.633411 3.041860 1.561689 0.000000 7.439905 8.419104 4.723753 5.463730 5.664203 3.678221 2.874082 1.558677 2.428666 0.000000 8.526521 8.587670 5.970943 7.165176 6.449552 4.878007 4.253403 2.439017 1.555887 2.491473 0.000000 8.191876 8.813580 6.010738 6.906321 6.820784 4.921219 4.170157 2.457919 2.498390 1.557524 1.566231 0.000000 7.378979 8.173524 2.808309 3.777715 3.332784 1.378756 1.347678 1.536662 2.604447 2.582460 3.850724 3.852063 0.000000 8.944416 8.586883 5.126791 6.588533 4.930629 3.878633 3.907875 2.622577 1.539042 3.859980 2.597201 3.862275 3.279440 0.000000 8.426117 9.540018 3.118670 3.305728 3.161687 1.492115 3.091035 3.896528 5.024717 4.822749 6.296861 6.212039 2.532007 5.257809 0.000000 9.789055 10.384180 4.594376 5.404043 4.303503 1.490190 3.775324 3.026360 3.913791 4.387602 5.044054 5.322403 2.522259 3.699588 2.484260 0.000000 9.635577 10.988620 4.577838 4.427888 4.662738 2.493126 4.401749 4.749052 6.063278 5.530958 7.154992 6.897890 3.666460 6.301707 1.547377 2.918534 0.000000 10.864064 11.738886 5.712101 6.188355 5.528089 2.514723 4.919479 4.055614 5.164334 5.145938 6.057689 6.088417 3.668519 5.056299 2.970177 1.542619 2.529153 0.000000 10.926481 12.020229 5.662839 5.797038 5.438183 2.950678 5.305024 5.076195 6.275709 6.066544 7.304268 7.224890 4.280792 6.227232 2.568367 2.531537 1.543958 1.545138 0.000000 4.069688 4.579577 1.885187 2.821605 2.836764 4.876672 2.787545 4.961527 4.979842 5.250645 6.148823 6.266164 4.037176 5.593516 4.976183 6.135124 6.432231 7.383850 7.492910 0.000000 2.773905 4.122107 2.824817 3.082519 4.078766 5.779584 3.521916 5.681353 5.812148 5.602486 6.764871 6.617321 4.864431 6.663224 5.787477 7.146506 7.112758 8.275435 8.323950 1.401563 0.000000 4.643664 4.094664 2.836693 4.057936 3.099726 5.473521 3.568544 5.381233 5.002778 5.852067 6.188572 6.623526 4.634134 5.338087 5.749918 6.516554 7.278156 7.911571 8.151413 1.402697 2.472412 0.000000 1.807611 2.811208 4.137573 4.460271 5.203751 7.057145 4.712953 6.676007 6.562475 6.486722 7.361545 7.278104 6.047998 7.405680 7.159555 8.369918 8.508446 9.565152 9.687904 2.406123 1.409950 2.836155 0.000000 4.129288 2.772393 4.148629 5.179858 4.485733 6.813853 4.751725 6.428699 5.867668 6.706409 6.844330 7.288355 5.869578 6.253515 7.132076 7.846042 8.648702 9.257469 9.543700 2.410910 2.841829 1.411306 2.455100 0.000000 2.814209 1.807983 4.656749 5.338527 5.365509 7.498111 5.217579 6.999245 6.580502 6.982235 7.391041 7.583559 6.471669 7.219705 7.736670 8.671733 9.186191 9.998867 10.229053 2.771847 2.447613 2.443755 1.414106 1.411793 0.000000 9.002569 9.644363 4.965946 5.890424 5.321412 2.591681 3.312054 1.107270 2.194024 2.172045 2.758667 2.787194 2.172673 2.826510 4.020118 2.588696 4.571387 3.363150 4.598131 5.975999 6.730173 6.379478 7.765352 7.469767 8.089076 0.000000 6.925727 6.860474 4.058478 5.438939 4.499915 3.940977 2.638720 2.147182 1.108683 2.699091 2.185701 2.929733 2.725291 2.168805 5.157529 4.523295 6.372801 5.862279 6.795919 4.069654 4.871361 4.026580 5.521780 4.803596 5.485401 3.069346 0.000000 7.895078 9.211862 5.143454 5.595492 6.161242 3.798327 3.388853 2.226240 3.418074 1.104516 3.413393 2.234215 2.981109 4.736040 4.774183 4.503600 5.197966 4.942766 5.769072 5.879120 6.116704 6.649192 7.088647 7.553910 7.741794 2.465296 3.765662 0.000000 6.342996 7.444669 4.169215 4.856397 5.321123 3.963921 2.437071 2.172537 2.786196 1.103303 3.033310 2.211245 2.699795 4.272481 4.916096 4.944608 5.796981 5.817875 6.554650 4.427251 4.616862 5.117754 5.449622 5.881592 6.019117 3.064377 2.594993 1.784475 0.000000 8.364326 8.119366 6.420618 7.682572 6.900011 5.771624 4.821041 3.380107 2.209499 3.296928 1.104781 2.234684 4.654217 3.061127 7.153470 5.997663 8.118564 7.097727 8.318743 6.281886 6.840981 6.151945 7.232622 6.594329 7.110483 3.831242 2.417139 4.275970 3.567345 0.000000 9.624996 9.612396 6.757996 7.962953 7.072982 5.205625 5.052918 2.944505 2.192230 3.212329 1.107525 2.212464 4.407175 2.680632 6.682332 5.055568 7.398023 5.938912 7.320039 7.093090 7.789825 7.084899 8.426414 7.788708 8.419084 2.847579 3.072209 3.943752 3.961583 1.776495 0.000000 7.760747 8.415722 6.410143 7.241454 7.367096 5.787171 4.644526 3.365625 3.246713 2.206902 2.230230 1.104321 4.607214 4.660571 6.992491 6.330387 7.732236 7.120459 8.185439 6.384193 6.539462 6.742783 7.026569 7.219539 7.343427 3.846785 3.368670 2.809864 2.404125 2.404307 2.984970 0.000000 9.185238 9.908443 6.858389 7.664793 7.627014 5.336500 4.996191 3.026595 3.272714 2.206863 2.210274 1.105426 4.470046 4.435990 6.633992 5.537902 7.100491 6.063348 7.280221 7.274717 7.621382 7.673506 8.328932 8.380828 8.677676 2.959052 3.909339 2.423842 3.070140 2.939522 2.341926 1.775104 0.000000 9.939480 9.687180 5.894520 7.261293 5.641325 4.035858 4.607640 2.904612 2.198214 4.169863 2.863467 4.062632 3.709372 1.108104 5.460869 3.472835 6.278303 4.627494 5.956018 6.566104 7.624832 6.389288 8.434059 7.348503 8.305216 2.665809 3.101930 4.884563 4.812839 3.497647 2.519414 4.991688 4.368285 0.000000 8.755634 8.383553 4.483723 5.987165 4.018564 3.410779 3.604098 2.916670 2.202768 4.323715 3.559339 4.657080 3.019385 1.106421 4.632411 3.275934 5.787108 4.761131 5.745545 5.095760 6.299534 4.804512 7.120995 5.854168 6.923945 3.190310 2.516562 5.139653 4.602309 4.023009 3.743408 5.449345 5.283490 1.795889 0.000000 9.135797 8.398348 5.790006 7.330595 5.534335 4.934997 4.683170 3.569749 2.189269 4.605057 2.865247 4.338381 4.258863 1.105670 6.268957 4.764336 7.372652 6.124387 7.294040 5.955903 7.020356 5.465255 7.580213 6.183313 7.202188 3.842190 2.526671 5.568051 4.916339 2.934968 2.917613 4.973497 4.952709 1.782093 1.783155 0.000000 8.675429 9.532345 3.158226 3.482789 2.656637 2.133334 3.587199 4.557496 5.445052 5.647125 6.844595 6.965114 3.152892 5.418947 1.107263 2.793670 2.204371 3.425824 2.894186 4.994877 5.959175 5.596274 7.292431 7.003371 7.737963 4.709547 5.510373 5.734531 5.690938 7.633141 7.209177 7.750880 7.449034 5.663446 4.608995 6.351781 0.000000 7.517486 8.889801 2.512150 2.315753 3.033052 2.133367 2.731134 4.089130 5.231778 4.732427 6.466968 6.223786 2.642029 5.703522 1.102143 3.430140 2.167737 3.944550 3.505026 4.342693 4.966498 5.319681 6.368258 6.647992 7.087561 4.438783 5.172225 4.659321 4.600910 7.252696 7.007845 6.864586 6.737462 6.060578 5.120384 6.666657 1.783015 0.000000 9.926860 10.328086 5.038112 6.035481 4.805480 2.133865 3.921577 2.557659 3.199965 3.990163 4.193302 4.645732 2.624458 2.873250 3.431839 1.098640 3.932691 2.196805 3.499882 6.346623 7.367044 6.594017 8.490359 7.837510 8.692489 1.941995 3.995988 4.247453 4.682975 5.150773 4.069702 5.697997 4.815405 2.465136 2.706316 3.932941 3.767236 4.252927 0.000000 10.074313 10.441440 4.671869 5.569829 3.987740 2.103314 4.223978 3.826128 4.428830 5.283145 5.698038 6.178521 3.148562 3.889745 2.717991 1.110964 3.289208 2.176231 2.781386 6.208632 7.350111 6.435088 8.549910 7.786005 8.735920 3.523094 4.931700 5.510822 5.736313 6.555828 5.700408 7.164269 6.473768 3.719346 3.208387 4.845548 2.563085 3.730983 1.775189 0.000000 9.852211 11.327719 4.903787 4.457071 4.937478 3.432682 5.087066 5.753805 7.039049 6.479795 8.180628 7.900628 4.552668 7.261266 2.160578 3.912071 1.106078 3.498367 2.194991 6.769255 7.382934 7.669361 8.790343 9.032615 9.523836 5.651308 7.254782 6.126674 6.636007 9.114257 8.468211 8.685875 8.137165 7.290930 6.660863 8.307366 2.484343 2.491296 4.967007 4.089769 0.000000 9.503964 11.089213 4.866847 4.583919 5.279322 2.788213 4.410787 4.590444 6.050280 5.088590 6.961567 6.474003 3.699587 6.520163 2.174736 3.349123 1.107624 2.820904 2.181467 6.626236 7.138304 7.588271 8.523808 8.904103 9.310779 4.390399 6.386471 4.564929 5.384419 7.953103 7.227018 7.258992 6.591088 6.480080 6.169026 7.610327 3.101805 2.444504 4.195991 3.996585 1.781840 0.000000 10.806656 11.867570 5.995850 6.378002 6.093608 2.806446 4.950371 3.822310 5.092075 4.639944 5.756787 5.549344 3.698433 5.250512 3.390808 2.177985 2.824419 1.107737 2.186409 7.596551 8.351659 8.225450 9.628492 9.523296 10.150782 3.025529 5.844301 4.252927 5.404426 6.843048 5.628826 6.562698 5.387237 4.794732 5.159150 6.333658 4.106354 4.172491 2.526599 3.091556 3.846715 2.665113 0.000000 11.847701 12.552350 6.640325 7.212158 6.284443 3.456603 5.844037 4.750861 5.667712 5.907848 6.474732 6.656449 4.552557 5.320296 3.964740 2.170763 3.499242 1.106795 2.197832 8.269957 9.233394 8.677153 10.491984 10.012514 10.837528 3.926409 6.466884 5.752630 6.666405 7.501598 6.178117 7.732226 6.535186 4.701403 5.065755 6.318418 4.240403 4.989278 2.514549 2.492725 4.356185 3.845423 1.786090 0.000000 11.768536 13.015931 6.640527 6.615323 6.494291 3.951094 6.247251 5.903584 7.172996 6.757182 8.079798 7.884178 5.222540 7.170658 3.525513 3.498726 2.191027 2.194137 1.105712 8.480567 9.233897 9.201062 10.613539 10.587706 11.221786 5.327316 7.746898 6.314589 7.300167 9.130777 8.031649 8.843168 7.815245 6.810005 6.762628 8.245106 3.901958 4.337083 4.357626 3.805178 2.557681 2.499659 2.508175 2.566875 0.000000 11.262967 12.158631 5.807062 6.021887 5.275590 3.369803 5.710254 5.652448 6.678138 6.800555 7.831604 7.932628 4.748340 6.409724 2.858158 2.815540 2.182154 2.179242 1.109427 7.638192 8.581081 8.174735 9.927830 9.583592 10.371296 5.232032 7.150683 6.633005 7.235804 8.795566 7.832788 8.904888 8.060693 6.159477 5.780055 7.416622 2.742714 3.861574 3.815048 2.607407 2.501072 3.095129 3.095955 2.495035 1.779922 0.000000 2.920216 5.000600 2.932304 2.640607 4.401451 5.706206 3.573346 5.758007 6.158698 5.533325 7.061123 6.689631 4.875581 7.124753 5.558171 7.153855 6.732456 8.122064 8.057386 2.175584 1.094108 3.456231 2.189750 3.935423 3.448257 6.752691 5.327701 5.857348 4.546253 7.255149 8.074559 6.617112 7.614874 8.003139 6.783358 7.609133 5.858199 4.611038 7.465002 7.453678 6.933295 6.646147 8.116131 9.141815 8.884800 8.400902 0.000000 5.736829 4.964871 2.945151 4.377390 2.641749 5.141138 3.647004 5.220923 4.743544 5.965060 6.057670 6.696409 4.456938 4.771586 5.481712 5.997123 7.028937 7.450540 7.733865 2.172601 3.453351 1.093998 3.929563 2.192531 3.445904 6.119229 3.891112 6.795767 5.402584 6.072286 6.835084 6.963327 7.702093 5.793410 4.098049 4.872693 5.183687 5.250718 6.056311 5.771246 7.452554 7.463920 7.879381 8.121069 8.817494 7.648443 4.343387 0.000000 4.982721 2.878154 5.019168 6.156326 5.092416 7.484447 5.564270 7.025904 6.262686 7.397147 7.197904 7.825493 6.567715 6.454218 7.881066 8.381000 9.419194 9.849763 10.205193 3.413105 3.935133 2.182804 3.439308 1.093496 2.168601 8.027618 5.226261 8.315543 6.645605 6.835914 8.078175 7.759324 8.915220 7.552915 6.063741 6.209443 7.669355 7.498061 8.296587 8.234897 9.828654 9.735458 10.170451 10.524363 11.275373 10.175525 5.028722 2.543599 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2722455 0.0915551 0.0799085</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= 293 295 295 296 296 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 22155 NPrTT= 108474 LenC2= 18200 LenP2D= 54134.</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= 322 RedAO= T EigKep= 6.73D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 294 294 294 295 295 MxSgAt= 49 MxSgA2= 49.</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">-2275.86287125591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2275.86534252794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002471272024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.37473257292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.509390044987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.20486924722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.169863325706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.58383483869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.378965591475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.63026477419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046429935495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64276603284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012501258649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64366561373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000899580891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64375424232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088628594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64376447614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010233818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64383856898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074092843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64384678936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008220381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64384356779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003221575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64384789321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004325419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64384801040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64384801655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64384801688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64384801693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64384801698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-2276.64384802</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.270361218119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.098760186535e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.628391777833e+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=      333564 IEndB=      333564 NGot=   402653184 MDV=   402440267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440267 LenY=   402336142</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">1.49662055e+00 -1.46844898e+00 -6.73765899e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">17 17 16 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015687861 0.003292304 -0.045174391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042635879 -0.018855714 -0.003799524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313758 -0.106075751 -0.032959412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027691651 0.119234413 -0.130259355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005944945 0.056886778 0.181233124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003086058 -0.018182766 -0.010979617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006380910 -0.059045498 -0.018290758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001963067 -0.000640292 0.000787384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005607814 -0.001527694 0.003672004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009125796 0.002744200 -0.006790567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002640762 -0.006806266 0.004964464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000592981 -0.008636705 -0.008935516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027608748 0.029034715 0.015403528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002390307 0.003717531 0.008922805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013949640 0.015862984 -0.002330685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002305153 -0.000800658 0.010377267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206943 0.001641420 -0.003683594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006736084 -0.004310363 0.000628057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007678807 0.000594980 -0.005593344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043519374 -0.021735285 -0.009127205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005860710 0.003665970 -0.008280984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004100209 -0.002530063 0.016034213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016620372 0.002435635 0.027007868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003117917 0.001096292 0.005656595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022702189 0.008375381 0.006548330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015451097 -0.001540544 0.003905808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005861577 0.001110448 -0.004313466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001711108 0.001288276 -0.003075482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002355936 0.002025151 0.003941822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234180 -0.000928219 0.001191444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002566633 0.000401453 0.001454850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621180 -0.000362491 -0.001875992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001654259 -0.000365806 -0.000365071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006150841 -0.002476193 -0.004042558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002470302 -0.002981994 0.005049343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001574387 -0.003519436 0.005012494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001111517 -0.002689029 -0.002478533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008266680 -0.002736891 0.007508460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002381144 0.010594030 -0.009256071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000447465 -0.003285298 -0.002893720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000857277 0.001404364 0.000578079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001206116 -0.002313355 0.000555911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004738052 0.005957384 0.000028683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970182 0.000415310 0.001730197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001053966 -0.000236371 -0.000234707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001080539 0.001266662 0.001214984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000391966 -0.000630833 0.002415829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000540400 0.000970892 -0.001751439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381213 -0.000803057 0.000668447</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.181233124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025797137</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">-2276.75615136301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75617579085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024427838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75616527199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010518855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75617606607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010794071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75617651665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000450580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75617653020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75617653518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75617653548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75617653552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75617653551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-2276.75617654</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.268288727155e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.084463019691e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.558543128033e+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=      333564 IEndB=      333564 NGot=   402653184 MDV=   402440267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440267 LenY=   402336142</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="322">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="322">-100.721809 -100.719787 -88.290133 -18.754818 -18.753374 -14.052566 -14.015032 -9.999850 -9.995234 -9.994877 -9.964771 -9.949861 -9.947682 -9.946218 -9.943765 -9.933828 -9.922634 -9.913133 -9.908287 -9.907365 -9.905942 -9.895847 -9.895525 -9.894904 -9.891606 -9.200721 -9.198681 -7.880732 -7.026881 -7.024903 -7.012714 -7.011990 -7.010627 -7.009932 -5.900268 -5.899351 -5.897901 -0.961465 -0.902341 -0.864869 -0.848935 -0.820925 -0.792631 -0.787628 -0.767712 -0.737884 -0.711565 -0.705247 -0.697079 -0.678233 -0.668965 -0.633583 -0.621658 -0.596406 -0.586574 -0.584192 -0.556757 -0.546602 -0.517801 -0.506178 -0.502498 -0.493285 -0.474106 -0.461826 -0.447262 -0.435462 -0.427660 -0.422165 -0.420854 -0.418783 -0.412530 -0.409258 -0.394030 -0.390681 -0.389378 -0.388282 -0.385995 -0.377996 -0.369708 -0.368107 -0.354933 -0.352863 -0.337182 -0.333706 -0.325064 -0.321065 -0.313122 -0.310923 -0.305663 -0.299417 -0.298187 -0.295558 -0.294143 -0.293660 -0.289497 -0.276757 -0.275441 -0.273919 -0.268142 -0.252948 -0.242015 -0.238874 -0.232728 -0.229277 -0.218238 -0.206460 -0.088201 -0.078219 -0.071302 -0.054210 -0.051084 -0.015530 0.002674 0.011351 0.034266 0.062625 0.065664 0.070000 0.072449 0.081491 0.086623 0.094789 0.096984 0.103273 0.107594 0.110287 0.113775 0.117765 0.127989 0.131159 0.138219 0.140604 0.145153 0.145772 0.150055 0.157830 0.158746 0.164030 0.170288 0.172929 0.179408 0.180192 0.186440 0.188202 0.191471 0.193730 0.200554 0.201582 0.208004 0.214543 0.221949 0.227407 0.229504 0.237421 0.241848 0.242235 0.252168 0.260565 0.271371 0.272689 0.278042 0.283452 0.287744 0.294702 0.297957 0.301550 0.308801 0.317567 0.319450 0.320597 0.325120 0.330243 0.334645 0.338275 0.346905 0.351657 0.356897 0.359296 0.360002 0.366192 0.366727 0.377454 0.379772 0.387170 0.389983 0.394818 0.400301 0.409331 0.411377 0.414017 0.426613 0.430871 0.432631 0.438564 0.457262 0.461183 0.472164 0.477911 0.484013 0.487233 0.489596 0.497033 0.499745 0.507075 0.516274 0.524668 0.531931 0.555444 0.563278 0.580606 0.585052 0.595337 0.597123 0.601273 0.613806 0.638052 0.641188 0.646917 0.679990 0.688333 0.690324 0.704475 0.708107 0.716958 0.723928 0.736817 0.745486 0.759997 0.777563 0.791384 0.815686 0.819802 0.840833 0.847116 0.853445 0.864209 0.874191 0.883495 0.891554 0.910249 0.922497 0.935479 0.945272 0.956283 0.958241 0.974384 0.983904 0.990812 0.995622 1.006099 1.016321 1.017521 1.026712 1.043659 1.058053 1.080003 1.086921 1.094893 1.102440 1.117513 1.123253 1.136084 1.144815 1.148291 1.153515 1.155248 1.171736 1.184504 1.190354 1.204212 1.212701 1.250387 1.271595 1.296905 1.317518 1.338438 1.363688 1.388353 1.409959 1.445762 1.464353 1.502504 1.514031 1.546226 1.595382 5.089364 5.147383 5.272498 5.841546 5.844012 5.878330 5.882796 5.906271 5.943347 7.423940 8.732722 8.893753 22.235601 22.415242 22.478806 22.490234 22.542363 22.551184 22.568895 22.594942 22.595890 22.608642 22.622884 22.655331 22.658094 22.660722 22.666624 22.681216 22.695358 22.750416 31.494540 31.566585 41.435901 41.460145 191.678026 217.624884 217.806809</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">137.016864 137.016853 121.098203 29.119229 29.119021 22.046512 22.045412 15.956988 15.956432 15.955595 15.953214 15.957797 15.953781 15.954922 15.954656 15.957124 15.956729 15.957585 15.958589 15.958335 15.957444 15.957507 15.958417 15.957859 15.956793 21.398244 21.398278 18.407957 20.478693 20.478638 20.497771 20.498233 20.497853 20.498295 17.471022 17.475192 17.476876 2.528421 1.872008 2.845213 1.904334 1.916511 2.700833 2.182195 1.404099 1.528713 2.017066 1.447199 2.165765 1.371996 1.745108 1.956158 1.895006 1.424591 1.573740 1.455324 1.797152 1.555783 1.334765 1.298619 1.414273 1.287499 1.784602 1.447129 1.349419 2.024207 1.163724 1.228179 1.583619 1.135157 1.626200 1.122590 1.462111 1.531789 1.744764 1.028860 1.131190 1.083611 1.832055 1.216459 1.345888 1.582436 1.069130 1.311665 1.210018 1.330582 1.698011 1.814856 1.295155 1.361974 1.269345 1.297207 1.407749 2.259483 1.443802 1.423226 1.422865 2.359190 1.630726 1.592505 2.089512 2.008436 2.216033 2.253877 2.150862 1.922885 2.564110 2.318036 1.549705 2.701097 2.077294 2.903268 2.858836 2.851220 2.770784 1.209622 1.295200 1.826447 1.415209 1.179434 1.068146 1.238702 1.120342 1.186185 1.085197 1.361798 1.316969 1.264760 1.159529 1.273324 1.050078 1.276152 1.189425 1.228433 1.220437 1.491798 1.578696 1.481726 1.285217 1.424607 1.364883 1.217633 1.184543 1.320761 1.233267 1.365960 1.354688 1.280030 1.219249 1.347638 1.471312 1.468068 1.506215 1.756580 1.364354 1.259815 1.220084 1.423545 1.309308 1.471906 1.517466 1.492198 1.651659 1.560938 1.520485 1.573231 1.472684 1.524246 1.510167 1.470661 1.539692 1.550439 1.846213 1.922851 1.653862 1.669816 1.899691 2.025083 1.525011 2.236524 1.889288 1.945443 2.111493 1.922310 1.956636 1.865481 1.966445 1.939650 2.068481 2.121359 2.632689 1.986253 2.084684 2.343783 1.989539 2.297481 2.332744 2.003645 2.131298 2.835185 2.397331 2.261097 2.224892 2.229512 2.540083 2.115493 2.328484 2.202455 2.373326 2.247735 3.033915 2.132380 2.607287 2.396249 2.359132 2.493264 2.860058 2.915950 2.699279 2.425537 2.552615 2.538598 3.122634 1.822960 2.352116 2.570122 2.182606 2.557726 2.614413 2.620641 2.713846 2.562376 2.860058 2.943015 2.896137 2.861699 2.687903 2.879453 2.923674 2.862932 2.964571 2.962640 2.950282 3.029052 3.007497 3.018846 2.982531 2.996357 3.032729 3.049372 2.962063 2.941366 2.960933 3.034616 2.877713 3.004697 2.729708 2.734170 2.803968 2.930773 2.889526 2.692840 2.948966 3.028719 2.858979 2.868922 2.689459 2.961024 2.763507 2.889097 3.014858 2.779592 2.940268 2.994690 2.879301 3.096368 3.403696 3.094964 3.158998 3.632115 3.062195 3.817515 3.353925 3.963709 4.640940 13.841971 13.868397 13.817027 16.524826 16.518626 16.514588 16.575916 16.578260 16.512080 29.800084 34.822625 34.909989 57.405628 57.414207 57.415954 57.407074 57.407214 57.406330 57.412490 57.408655 57.400977 57.396155 57.403700 57.380781 57.395203 57.388990 57.386674 57.374216 57.376962 57.385033 80.070677 80.067266 105.855191 105.853004 495.441950 561.847307 562.046069</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.268288727155D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20678.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 02:52:24 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">Cl Cl S O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.050107 0.055002 1.047748 -0.571243 -0.528672 -0.161763 -0.399569 -0.090680 -0.082939 -0.520033 -0.463841 -0.440151 0.261943 -0.750638 -0.452524 -0.438666 -0.376505 -0.375005 -0.402357 -0.020720 -0.221829 -0.231009 -0.075305 -0.175133 -0.140629 0.203409 0.257239 0.219313 0.257779 0.219475 0.216474 0.219676 0.219262 0.215456 0.214737 0.226095 0.216807 0.296177 0.212397 0.233750 0.212024 0.199726 0.197083 0.205622 0.218631 0.197383 0.298434 0.280079 0.267382</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-14.05257 -14.01503 -9.99985 -9.99523 -9.99488 -9.96477 -9.94986 -9.94768 -9.94622 -9.94377 -9.93383 -9.92263 -9.91313 -9.90829 -9.90737 -9.90594 -9.89585 -9.89552 -9.89490 -9.89161 -9.20072 -9.19868 -7.88073 -7.02688 -7.02490 -7.01271 -7.01199 -7.01063 -7.00993 -5.90027 -5.89935 -5.89790 -0.96146 -0.90234 -0.86487 -0.84894 -0.82092 -0.79263 -0.78763 -0.76771 -0.73788 -0.71156 -0.70525 -0.69708 -0.67823 -0.66897 -0.63358 -0.62166 -0.59641 -0.58657 -0.58419 -0.55676 -0.54660 -0.51780 -0.50618 -0.50250 -0.49329 -0.47411 -0.46183 -0.44726 -0.43546 -0.42766 -0.42216 -0.42085 -0.41878 -0.41253 -0.40926 -0.39403 -0.39068 -0.38938 -0.38828 -0.38599 -0.37800 -0.36971 -0.36811 -0.35493 -0.35286 -0.33718 -0.33371 -0.32506 -0.32107 -0.31312 -0.31092 -0.30566 -0.29942 -0.29819 -0.29556 -0.29414 -0.29366 -0.28950 -0.27676 -0.27544 -0.27392 -0.26814 -0.25295 -0.24202 -0.23887 -0.23273 -0.22928 -0.21824 -0.20646</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.08820 -0.07822 -0.07130 -0.05421 -0.05108 -0.01553 0.00267 0.01135 0.03427 0.06263 0.06566 0.07000 0.07245 0.08149 0.08662 0.09479 0.09698 0.10327 0.10759 0.11029 0.11378 0.11777 0.12799 0.13116 0.13822 0.14060 0.14515 0.14577 0.15006 0.15783 0.15875 0.16403 0.17029 0.17293 0.17941 0.18019 0.18644 0.18820 0.19147 0.19373 0.20055 0.20158 0.20800 0.21454 0.22195 0.22741 0.22950 0.23742 0.24185 0.24224 0.25217 0.26057 0.27137 0.27269 0.27804 0.28345 0.28774 0.29470 0.29796 0.30155 0.30880 0.31757 0.31945 0.32060 0.32512 0.33024 0.33465 0.33828 0.34691 0.35166 0.35690 0.35930 0.36000 0.36619 0.36673 0.37745 0.37977 0.38717 0.38998 0.39482 0.40030 0.40933 0.41138 0.41402 0.42661 0.43087 0.43263 0.43856 0.45726 0.46118 0.47216 0.47791 0.48401 0.48723 0.48960 0.49703 0.49974 0.50708 0.51627 0.52467 0.53193 0.55544 0.56328 0.58061 0.58505 0.59534 0.59712 0.60127 0.61381 0.63805 0.64119 0.64692 0.67999 0.68833 0.69032 0.70448 0.70811 0.71696 0.72393 0.73682 0.74549 0.76000 0.77756 0.79138 0.81569 0.81980 0.84083 0.84712 0.85345 0.86421 0.87419 0.88350 0.89155 0.91025 0.92250 0.93548 0.94527 0.95628 0.95824 0.97438 0.98390 0.99081 0.99562 1.00610 1.01632 1.01752 1.02671 1.04366 1.05805 1.08000 1.08692 1.09489 1.10244 1.11751 1.12325 1.13608 1.14481 1.14829 1.15351 1.15525 1.17174 1.18450 1.19035 1.20421 1.21270 1.25039 1.27159 1.29691 1.31752 1.33844 1.36369 1.38835 1.40996 1.44576 1.46435 1.50250 1.51403 1.54623 1.59538 5.08936 5.14738 5.27250 5.84155 5.84401 5.87833 5.88280 5.90627 5.94335 7.42394 8.73272 8.89375 22.23560 22.41524 22.47881 22.49023 22.54236 22.55118 22.56890 22.59494 22.59589 22.60864 22.62288 22.65533 22.65809 22.66072 22.66662 22.68122 22.69536 22.75042 31.49454 31.56659 41.43590 41.46015 191.67803 217.62488 217.80681</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="322">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">Cl Cl S O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.002118 0.005065 0.838505 -0.533311 -0.543380 -0.118289 -0.394410 -0.187834 -0.044223 -0.508758 -0.459501 -0.410569 0.283550 -0.750538 -0.389235 -0.393413 -0.393109 -0.376938 -0.408239 0.024585 -0.229325 -0.255376 -0.047416 -0.175609 -0.088936 0.217172 0.246799 0.223043 0.260670 0.211815 0.209750 0.211328 0.215219 0.196512 0.230771 0.223056 0.252452 0.268430 0.230950 0.226689 0.217987 0.207309 0.207066 0.206039 0.226493 0.198888 0.310152 0.288658 0.267337</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.34347415e+00 -1.34093729e+00 8.61059896e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.9565 -3.4083 2.1886</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2032</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-159.3153 -178.6490 -170.7906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9899 -6.7279 -0.3691</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2697 -9.0640 -1.2056 3.9899 -6.7279 -0.3691</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">342.9423 -33.3288 94.4383 92.0458 28.6642 53.4478 53.9254 -12.3302 28.3116 -3.8746</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12846.1709 -3705.5628 -1679.3349 -135.6784 -360.6242 -128.1954 257.1505 -296.1184 258.6247 -2669.6017 -2321.9715 -927.2417 64.6418 -105.4931 -49.2810</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2276.7561765</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.209E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.114E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.6352604,-6.7388919,-0.8963684,2.9664218,-5.0020219,-0.274439</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H24Cl2N2O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.3434742 -1.3409373 0.8610599</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.39856915"
                        y3="-0.08801128"
                        z3="-2.43930378">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011524 0.000006327 0.000024005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018970 0.000016277 0.000001015</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013447 0.000060976 0.000036166</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000001772 0.000007959 0.000004731</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-6.46847655"
                        y3="-0.79260488"
                        z3="0.58396725"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.5183905"
                        y3="1.57488877"
                        z3="-0.29946806"/>
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                        id="a4"
                        x3="-0.5906923"
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                        z3="-1.66642358"/>
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                        id="a5"
                        x3="-0.08841744"
                        y3="2.28916388"
                        z3="1.11442926"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.63115903"
                        y3="0.73438128"
                        z3="-0.09611612"/>
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                        id="a7"
                        x3="0.34113923"
                        y3="-0.0588044"
                        z3="-0.54755363"/>
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                        x3="2.0036395"
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                        x3="1.53675993"
                        y3="-2.54823168"
                        z3="-1.34353591"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.51872425"
                        y3="-3.9444657"
                        z3="0.71987019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.60759117"
                        y3="-4.02108098"
                        z3="-0.84196003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64321158"
                        y3="-0.21683851"
                        z3="-0.23792587"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.81244607"
                        y3="-2.05226454"
                        z3="2.47450834"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5330599"
                        y3="2.11846916"
                        z3="-0.64482674"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.82822724"
                        y3="0.53952643"
                        z3="0.7697501"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.82951847"
                        y3="2.48474429"
                        z3="-1.40601821"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.13976572"
                        y3="0.86176274"
                        z3="0.02429502"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.09273728"
                        y3="2.30032634"
                        z3="-0.53764375"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.2437224"
                        y3="0.85774916"
                        z3="-0.04873038"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.04483085"
                        y3="0.67222366"
                        z3="-1.18371271"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.66986364"
                        y3="0.57927282"
                        z3="1.258332"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.34558612"
                        y3="0.16318231"
                        z3="-0.99169036"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.9757779"
                        y3="0.07370287"
                        z3="1.4337483"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.80467275"
                        y3="-0.13986499"
                        z3="0.31103681"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1021"
                        y3="-1.8132752"
                        z3="-0.02925635"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.2340508"
                        y3="-2.19757183"
                        z3="0.99421454"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.15799515"
                        y3="-2.36622415"
                        z3="-2.23846355"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.50048955"
                        y3="-2.25762096"
                        z3="-1.58636505"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.70051672"
                        y3="-4.56558568"
                        z3="1.12642598"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.45761179"
                        y3="-4.30935636"
                        z3="1.18025685"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.79016926"
                        y3="-4.62389831"
                        z3="-1.27550077"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.55635997"
                        y3="-4.49605685"
                        z3="-1.15212625"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.89348652"
                        y3="-2.26685366"
                        z3="2.58938588"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.64571977"
                        y3="-0.9786807"
                        z3="2.68376491"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.27978671"
                        y3="-2.62821569"
                        z3="3.25364946"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.33976718"
                        y3="2.82936907"
                        z3="0.18178754"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.68391912"
                        y3="2.18190671"
                        z3="-1.34457964"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.83786536"
                        y3="-0.48086284"
                        z3="1.17684112"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.72119464"
                        y3="1.23078501"
                        z3="1.63285348"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.73801065"
                        y3="3.53281049"
                        z3="-1.74747264"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.90467207"
                        y3="1.85069682"
                        z3="-2.31109608"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.28101448"
                        y3="0.13820033"
                        z3="-0.80249859"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.98928791"
                        y3="0.7391452"
                        z3="0.72306035"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.00246112"
                        y3="2.5183436"
                        z3="-1.12710942"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.07294893"
                        y3="3.0218316"
                        z3="0.30489218"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.67732634"
                        y3="0.93902551"
                        z3="-2.17911723"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.01237838"
                        y3="0.777205"
                        z3="2.11001669"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.35665283"
                        y3="-0.15557982"
                        z3="2.43279614"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.17579999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24Cl2N2O2S/c1-13-6-5-7-15(13)18(22-10-3-2-4-11-22)21-25(23,24)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,2-7,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,17,18,12,11,10,22,24,15,16,21,9,20,8,25,23,13,2,1,7,6,4,5,3/E:(3,4)(10,11)(23,24)/CRV:8.3,9.3,12.3,14.3,16.3,17.3,18.3,21.2,23.1,24.1/rA:49ClClSO1O1NN2CCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s8;s8;s9;s10s11;s6s7s8;s9;s6;s6;s15;s16;s17s18;s3;s20;s20;s1s21;s22;s2s23s24;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s24;/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">000264725</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H24Cl2N2O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.39857"
                        y3="-0.08801"
                        z3="-2.4393"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.46848"
                        y3="-0.79261"
                        z3="0.58397"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.51839"
                        y3="1.57489"
                        z3="-0.29947"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.59069"
                        y3="2.47392"
                        z3="-1.66642"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.08842"
                        y3="2.28916"
                        z3="1.11443"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.63116"
                        y3="0.73438"
                        z3="-0.09612"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.34114"
                        y3="-0.0588"
                        z3="-0.54755"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.00364"
                        y3="-1.70582"
                        z3="-0.11804"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.31235"
                        y3="-2.44317"
                        z3="1.07246"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.53676"
                        y3="-2.54823"
                        z3="-1.34354"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.51872"
                        y3="-3.94447"
                        z3="0.71987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.60759"
                        y3="-4.02108"
                        z3="-0.84196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64321"
                        y3="-0.21684"
                        z3="-0.23793"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.81245"
                        y3="-2.05227"
                        z3="2.47451"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.53306"
                        y3="2.11847"
                        z3="-0.64483"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.82823"
                        y3="0.53953"
                        z3="0.76975"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.82952"
                        y3="2.48474"
                        z3="-1.40602"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.13977"
                        y3="0.86176"
                        z3="0.0243"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.09274"
                        y3="2.30033"
                        z3="-0.53764"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.24372"
                        y3="0.85775"
                        z3="-0.04873"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.04483"
                        y3="0.67222"
                        z3="-1.18371"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.66986"
                        y3="0.57927"
                        z3="1.25833"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.34559"
                        y3="0.16318"
                        z3="-0.99169"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.97578"
                        y3="0.0737"
                        z3="1.43375"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.80467"
                        y3="-0.13987"
                        z3="0.31104"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1021"
                        y3="-1.81328"
                        z3="-0.02926"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.23405"
                        y3="-2.19757"
                        z3="0.99422"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.1580"
                        y3="-2.36622"
                        z3="-2.23846"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.50049"
                        y3="-2.25762"
                        z3="-1.58637"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.70052"
                        y3="-4.56559"
                        z3="1.12643"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.45761"
                        y3="-4.30936"
                        z3="1.18026"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.79017"
                        y3="-4.6239"
                        z3="-1.2755"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.55636"
                        y3="-4.49606"
                        z3="-1.15213"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.89349"
                        y3="-2.26685"
                        z3="2.58939"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.64572"
                        y3="-0.97868"
                        z3="2.68377"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.27979"
                        y3="-2.62822"
                        z3="3.25365"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.33977"
                        y3="2.82937"
                        z3="0.18179"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.68392"
                        y3="2.18191"
                        z3="-1.34458"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.83787"
                        y3="-0.48086"
                        z3="1.17684"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.7212"
                        y3="1.23079"
                        z3="1.63285"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.73801"
                        y3="3.53281"
                        z3="-1.74747"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.90467"
                        y3="1.8507"
                        z3="-2.3111"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.28101"
                        y3="0.1382"
                        z3="-0.8025"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.98929"
                        y3="0.73915"
                        z3="0.72306"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.00246"
                        y3="2.51834"
                        z3="-1.12711"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.07295"
                        y3="3.02183"
                        z3="0.30489"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.67733"
                        y3="0.93903"
                        z3="-2.17912"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.01238"
                        y3="0.77721"
                        z3="2.11002"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.35665"
                        y3="-0.15558"
                        z3="2.4328"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <formula concise="C18H24Cl2N2O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.17579999999975</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/C18H24Cl2N2O2S/c1-13-6-5-7-15(13)18(22-10-3-2-4-11-22)21-25(23,24)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,2-7,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,17,18,12,11,10,22,24,15,16,21,9,20,8,25,23,13,2,1,7,6,4,5,3/E:(3,4)(10,11)(23,24)/CRV:8.3,9.3,12.3,14.3,16.3,17.3,18.3,21.2,23.1,24.1/rA:49ClClSO1O1NN2CCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s8;s8;s9;s10s11;s6s7s8;s9;s6;s6;s15;s16;s17s18;s3;s20;s20;s1s21;s22;s2s23s24;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s24;/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-26334.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=000264725-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">000264725</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">35 35 32 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">34.9688527 34.9688527 31.9720718 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 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="49">3 3 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000194 0.000065 0.077197 0.024543</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.586051e-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">2741.0421184552</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">732</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.398569"
                                 y3="-0.088011"
                                 z3="-2.439304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.468477"
                                 y3="-0.792605"
                                 z3="0.583967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.51839"
                                 y3="1.574889"
                                 z3="-0.299468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.590692"
                                 y3="2.473923"
                                 z3="-1.666424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.088417"
                                 y3="2.289164"
                                 z3="1.114429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.631159"
                                 y3="0.734381"
                                 z3="-0.096116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.341139"
                                 y3="-0.058804"
                                 z3="-0.547554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.00364"
                                 y3="-1.705815"
                                 z3="-0.118044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.312353"
                                 y3="-2.443174"
                                 z3="1.072458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.53676"
                                 y3="-2.548232"
                                 z3="-1.343536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.518724"
                                 y3="-3.944466"
                                 z3="0.71987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.607591"
                                 y3="-4.021081"
                                 z3="-0.84196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.643212"
                                 y3="-0.216839"
                                 z3="-0.237926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.812446"
                                 y3="-2.052265"
                                 z3="2.474508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.53306"
                                 y3="2.118469"
                                 z3="-0.644827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.828227"
                                 y3="0.539526"
                                 z3="0.76975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.829518"
                                 y3="2.484744"
                                 z3="-1.406018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.139766"
                                 y3="0.861763"
                                 z3="0.024295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.092737"
                                 y3="2.300326"
                                 z3="-0.537644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.243722"
                                 y3="0.857749"
                                 z3="-0.04873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.044831"
                                 y3="0.672224"
                                 z3="-1.183713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.669864"
                                 y3="0.579273"
                                 z3="1.258332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.345586"
                                 y3="0.163182"
                                 z3="-0.99169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.975778"
                                 y3="0.073703"
                                 z3="1.433748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.804673"
                                 y3="-0.139865"
                                 z3="0.311037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.1021"
                                 y3="-1.813275"
                                 z3="-0.029256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.234051"
                                 y3="-2.197572"
                                 z3="0.994215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.157995"
                                 y3="-2.366224"
                                 z3="-2.238464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.50049"
                                 y3="-2.257621"
                                 z3="-1.586365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.700517"
                                 y3="-4.565586"
                                 z3="1.126426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.457612"
                                 y3="-4.309356"
                                 z3="1.180257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.790169"
                                 y3="-4.623898"
                                 z3="-1.275501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.55636"
                                 y3="-4.496057"
                                 z3="-1.152126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.893487"
                                 y3="-2.266854"
                                 z3="2.589386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.64572"
                                 y3="-0.978681"
                                 z3="2.683765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.279787"
                                 y3="-2.628216"
                                 z3="3.253649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.339767"
                                 y3="2.829369"
                                 z3="0.181788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.683919"
                                 y3="2.181907"
                                 z3="-1.34458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.837865"
                                 y3="-0.480863"
                                 z3="1.176841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.721195"
                                 y3="1.230785"
                                 z3="1.632853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.738011"
                                 y3="3.53281"
                                 z3="-1.747473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.904672"
                                 y3="1.850697"
                                 z3="-2.311096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.281014"
                                 y3="0.1382"
                                 z3="-0.802499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.989288"
                                 y3="0.739145"
                                 z3="0.72306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.002461"
                                 y3="2.518344"
                                 z3="-1.127109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.072949"
                                 y3="3.021832"
                                 z3="0.304892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.677326"
                                 y3="0.939026"
                                 z3="-2.179117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.012378"
                                 y3="0.777205"
                                 z3="2.110017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.356653"
                                 y3="-0.15558"
                                 z3="2.432796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C18H24Cl2N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.17579999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24Cl2N2O2S/c1-13-6-5-7-15(13)18(22-10-3-2-4-11-22)21-25(23,24)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,2-7,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,17,18,12,11,10,22,24,15,16,21,9,20,8,25,23,13,2,1,7,6,4,5,3/E:(3,4)(10,11)(23,24)/CRV:8.3,9.3,12.3,14.3,16.3,17.3,18.3,21.2,23.1,24.1/rA:49ClClSO1O1NN2CCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s8;s8;s9;s10s11;s6s7s8;s9;s6;s6;s15;s16;s17s18;s3;s20;s20;s1s21;s22;s2s23s24;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 3.283493 0.000000 5.582140 6.464443 0.000000 5.502411 7.091038 1.637699 0.000000 6.817455 7.105199 1.641393 2.831883 0.000000 8.404962 9.251896 3.266108 3.983993 3.358402 0.000000 6.043494 6.941878 1.862603 2.921453 2.908549 2.465184 0.000000 7.924534 8.550061 4.142049 5.157349 4.674992 2.519686 2.379293 0.000000 7.931944 7.968960 4.623703 5.941456 4.935478 3.633410 3.041861 1.561689 0.000000 7.439905 8.419104 4.723753 5.463730 5.664203 3.678222 2.874082 1.558677 2.428667 0.000000 8.526521 8.587670 5.970943 7.165176 6.449552 4.878007 4.253403 2.439017 1.555887 2.491473 0.000000 8.191876 8.813580 6.010738 6.906321 6.820784 4.921219 4.170158 2.457919 2.498390 1.557524 1.566231 0.000000 7.378980 8.173525 2.808309 3.777715 3.332785 1.378756 1.347679 1.536662 2.604446 2.582460 3.850724 3.852062 0.000000 8.944416 8.586884 5.126791 6.588533 4.930629 3.878633 3.907875 2.622577 1.539041 3.859980 2.597201 3.862274 3.279440 0.000000 8.426117 9.540019 3.118669 3.305728 3.161686 1.492115 3.091035 3.896528 5.024717 4.822749 6.296861 6.212039 2.532007 5.257809 0.000000 9.789055 10.384180 4.594375 5.404043 4.303503 1.490189 3.775324 3.026360 3.913790 4.387602 5.044054 5.322403 2.522259 3.699588 2.484260 0.000000 9.635577 10.988619 4.577837 4.427887 4.662737 2.493126 4.401748 4.749052 6.063278 5.530957 7.154992 6.897890 3.666459 6.301707 1.547376 2.918534 0.000000 10.864064 11.738887 5.712101 6.188355 5.528089 2.514723 4.919479 4.055614 5.164334 5.145938 6.057690 6.088417 3.668519 5.056299 2.970177 1.542619 2.529153 0.000000 10.926480 12.020229 5.662838 5.797038 5.438182 2.950677 5.305024 5.076194 6.275709 6.066543 7.304268 7.224890 4.280791 6.227232 2.568367 2.531537 1.543958 1.545138 0.000000 4.069689 4.579577 1.885187 2.821606 2.836764 4.876672 2.787544 4.961527 4.979842 5.250645 6.148822 6.266164 4.037176 5.593515 4.976183 6.135123 6.432230 7.383850 7.492910 0.000000 2.773905 4.122107 2.824818 3.082520 4.078766 5.779584 3.521916 5.681354 5.812148 5.602487 6.764872 6.617321 4.864431 6.663225 5.787477 7.146506 7.112758 8.275436 8.323949 1.401564 0.000000 4.643664 4.094665 2.836694 4.057937 3.099726 5.473521 3.568544 5.381234 5.002778 5.852067 6.188572 6.623527 4.634135 5.338088 5.749918 6.516554 7.278155 7.911572 8.151413 1.402696 2.472413 0.000000 1.807611 2.811208 4.137574 4.460271 5.203751 7.057145 4.712953 6.676008 6.562475 6.486722 7.361545 7.278104 6.047998 7.405680 7.159555 8.369918 8.508445 9.565153 9.687904 2.406123 1.409950 2.836155 0.000000 4.129288 2.772393 4.148630 5.179858 4.485734 6.813853 4.751725 6.428700 5.867668 6.706409 6.844330 7.288355 5.869579 6.253516 7.132076 7.846042 8.648701 9.257469 9.543700 2.410910 2.841829 1.411305 2.455100 0.000000 2.814210 1.807983 4.656750 5.338527 5.365509 7.498112 5.217579 6.999245 6.580502 6.982236 7.391041 7.583559 6.471670 7.219705 7.736671 8.671733 9.186191 9.998867 10.229053 2.771847 2.447613 2.443755 1.414106 1.411793 0.000000 9.002569 9.644364 4.965946 5.890424 5.321411 2.591680 3.312055 1.107269 2.194024 2.172046 2.758667 2.787194 2.172672 2.826510 4.020118 2.588695 4.571387 3.363150 4.598131 5.975999 6.730174 6.379478 7.765352 7.469767 8.089077 0.000000 6.925728 6.860475 4.058478 5.438940 4.499915 3.940977 2.638721 2.147182 1.108683 2.699091 2.185701 2.929733 2.725291 2.168804 5.157530 4.523294 6.372800 5.862279 6.795918 4.069654 4.871362 4.026580 5.521780 4.803597 5.485402 3.069346 0.000000 7.895078 9.211863 5.143453 5.595492 6.161241 3.798327 3.388854 2.226240 3.418075 1.104516 3.413394 2.234216 2.981109 4.736040 4.774183 4.503600 5.197966 4.942766 5.769072 5.879120 6.116704 6.649192 7.088646 7.553910 7.741794 2.465297 3.765663 0.000000 6.342997 7.444670 4.169215 4.856397 5.321123 3.963921 2.437071 2.172537 2.786197 1.103302 3.033309 2.211245 2.699795 4.272480 4.916096 4.944607 5.796980 5.817875 6.554649 4.427251 4.616863 5.117755 5.449622 5.881592 6.019118 3.064377 2.594993 1.784475 0.000000 8.364327 8.119367 6.420618 7.682572 6.900011 5.771623 4.821042 3.380107 2.209500 3.296928 1.104781 2.234684 4.654216 3.061126 7.153471 5.997663 8.118563 7.097728 8.318742 6.281886 6.840981 6.151946 7.232622 6.594330 7.110484 3.831242 2.417139 4.275970 3.567345 0.000000 9.624996 9.612396 6.757996 7.962953 7.072981 5.205625 5.052918 2.944504 2.192230 3.212329 1.107525 2.212465 4.407174 2.680631 6.682332 5.055567 7.398023 5.938912 7.320039 7.093090 7.789825 7.084899 8.426414 7.788708 8.419084 2.847579 3.072209 3.943753 3.961583 1.776495 0.000000 7.760747 8.415722 6.410143 7.241454 7.367096 5.787171 4.644526 3.365624 3.246713 2.206902 2.230230 1.104321 4.607213 4.660570 6.992491 6.330387 7.732236 7.120459 8.185438 6.384193 6.539462 6.742783 7.026568 7.219538 7.343426 3.846785 3.368670 2.809864 2.404125 2.404307 2.984971 0.000000 9.185238 9.908444 6.858389 7.664794 7.627014 5.336500 4.996191 3.026595 3.272714 2.206863 2.210274 1.105427 4.470046 4.435989 6.633992 5.537901 7.100491 6.063348 7.280221 7.274717 7.621382 7.673506 8.328932 8.380828 8.677676 2.959052 3.909339 2.423843 3.070140 2.939522 2.341926 1.775104 0.000000 9.939481 9.687182 5.894520 7.261294 5.641325 4.035858 4.607641 2.904612 2.198214 4.169863 2.863467 4.062632 3.709372 1.108104 5.460870 3.472835 6.278303 4.627495 5.956018 6.566104 7.624833 6.389289 8.434059 7.348504 8.305217 2.665809 3.101930 4.884563 4.812839 3.497648 2.519414 4.991689 4.368285 0.000000 8.755635 8.383553 4.483723 5.987166 4.018564 3.410778 3.604099 2.916670 2.202767 4.323716 3.559339 4.657079 3.019385 1.106422 4.632411 3.275934 5.787107 4.761131 5.745545 5.095759 6.299535 4.804513 7.120995 5.854169 6.923945 3.190309 2.516562 5.139654 4.602309 4.023009 3.743408 5.449345 5.283489 1.795890 0.000000 9.135797 8.398349 5.790006 7.330596 5.534336 4.934996 4.683170 3.569748 2.189268 4.605056 2.865247 4.338380 4.258863 1.105670 6.268957 4.764335 7.372651 6.124387 7.294040 5.955903 7.020357 5.465256 7.580213 6.183314 7.202188 3.842189 2.526670 5.568051 4.916338 2.934967 2.917612 4.973497 4.952709 1.782093 1.783155 0.000000 8.675429 9.532345 3.158226 3.482789 2.656637 2.133334 3.587199 4.557497 5.445051 5.647125 6.844595 6.965114 3.152893 5.418947 1.107264 2.793670 2.204371 3.425824 2.894186 4.994877 5.959175 5.596274 7.292431 7.003371 7.737963 4.709547 5.510373 5.734531 5.690938 7.633141 7.209176 7.750880 7.449034 5.663446 4.608995 6.351781 0.000000 7.517485 8.889802 2.512149 2.315753 3.033052 2.133368 2.731134 4.089131 5.231779 4.732428 6.466969 6.223786 2.642030 5.703522 1.102143 3.430140 2.167736 3.944550 3.505026 4.342693 4.966498 5.319682 6.368258 6.647992 7.087561 4.438783 5.172225 4.659321 4.600910 7.252697 7.007845 6.864586 6.737462 6.060579 5.120385 6.666657 1.783015 0.000000 9.926860 10.328086 5.038111 6.035481 4.805480 2.133864 3.921577 2.557658 3.199964 3.990163 4.193302 4.645732 2.624457 2.873250 3.431839 1.098640 3.932691 2.196805 3.499882 6.346622 7.367043 6.594017 8.490359 7.837510 8.692489 1.941994 3.995988 4.247453 4.682974 5.150772 4.069701 5.697997 4.815405 2.465136 2.706315 3.932940 3.767236 4.252927 0.000000 10.074313 10.441441 4.671868 5.569829 3.987740 2.103314 4.223978 3.826128 4.428830 5.283145 5.698038 6.178521 3.148562 3.889746 2.717991 1.110964 3.289207 2.176231 2.781385 6.208632 7.350112 6.435089 8.549910 7.786005 8.735920 3.523093 4.931700 5.510822 5.736313 6.555828 5.700408 7.164269 6.473768 3.719346 3.208388 4.845549 2.563085 3.730983 1.775189 0.000000 9.852211 11.327719 4.903787 4.457071 4.937478 3.432682 5.087066 5.753805 7.039049 6.479795 8.180628 7.900627 4.552668 7.261266 2.160578 3.912071 1.106077 3.498367 2.194991 6.769255 7.382935 7.669362 8.790344 9.032615 9.523836 5.651308 7.254782 6.126673 6.636007 9.114257 8.468211 8.685874 8.137164 7.290931 6.660864 8.307366 2.484344 2.491296 4.967007 4.089768 0.000000 9.503963 11.089213 4.866846 4.583919 5.279321 2.788213 4.410787 4.590444 6.050280 5.088591 6.961567 6.474003 3.699587 6.520163 2.174735 3.349123 1.107624 2.820904 2.181467 6.626235 7.138304 7.588271 8.523808 8.904103 9.310779 4.390399 6.386472 4.564929 5.384419 7.953103 7.227017 7.258992 6.591088 6.480081 6.169026 7.610327 3.101805 2.444503 4.195991 3.996585 1.781839 0.000000 10.806655 11.867570 5.995849 6.378001 6.093607 2.806446 4.950371 3.822310 5.092075 4.639944 5.756787 5.549343 3.698432 5.250512 3.390808 2.177985 2.824419 1.107738 2.186409 7.596550 8.351659 8.225450 9.628491 9.523296 10.150781 3.025529 5.844300 4.252926 5.404425 6.843048 5.628825 6.562697 5.387236 4.794732 5.159149 6.333657 4.106354 4.172491 2.526599 3.091556 3.846714 2.665113 0.000000 11.847701 12.552351 6.640324 7.212158 6.284443 3.456603 5.844037 4.750860 5.667712 5.907848 6.474733 6.656449 4.552557 5.320296 3.964740 2.170763 3.499242 1.106795 2.197832 8.269956 9.233394 8.677153 10.491984 10.012514 10.837528 3.926408 6.466884 5.752630 6.666405 7.501598 6.178117 7.732226 6.535186 4.701403 5.065755 6.318418 4.240403 4.989278 2.514549 2.492725 4.356185 3.845423 1.786090 0.000000 11.768535 13.015931 6.640527 6.615323 6.494291 3.951094 6.247251 5.903584 7.172996 6.757183 8.079798 7.884179 5.222540 7.170658 3.525513 3.498727 2.191027 2.194136 1.105712 8.480567 9.233897 9.201062 10.613539 10.587706 11.221786 5.327316 7.746898 6.314589 7.300167 9.130777 8.031649 8.843168 7.815245 6.810005 6.762628 8.245106 3.901958 4.337083 4.357626 3.805177 2.557680 2.499659 2.508175 2.566875 0.000000 11.262967 12.158632 5.807062 6.021887 5.275590 3.369804 5.710255 5.652449 6.678138 6.800556 7.831605 7.932629 4.748340 6.409725 2.858158 2.815541 2.182154 2.179242 1.109428 7.638192 8.581081 8.174735 9.927830 9.583592 10.371296 5.232032 7.150684 6.633006 7.235804 8.795567 7.832788 8.904888 8.060693 6.159478 5.780055 7.416622 2.742714 3.861574 3.815049 2.607406 2.501072 3.095129 3.095955 2.495035 1.779921 0.000000 2.920217 5.000600 2.932304 2.640607 4.401451 5.706206 3.573345 5.758007 6.158698 5.533325 7.061123 6.689631 4.875582 7.124753 5.558170 7.153855 6.732455 8.122064 8.057385 2.175584 1.094108 3.456231 2.189751 3.935423 3.448257 6.752690 5.327701 5.857348 4.546254 7.255149 8.074559 6.617112 7.614874 8.003140 6.783358 7.609133 5.858199 4.611037 7.465002 7.453678 6.933295 6.646146 8.116131 9.141815 8.884800 8.400901 0.000000 5.736829 4.964872 2.945152 4.377391 2.641750 5.141137 3.647004 5.220924 4.743544 5.965060 6.057670 6.696409 4.456938 4.771586 5.481712 5.997122 7.028936 7.450540 7.733865 2.172601 3.453352 1.093998 3.929564 2.192532 3.445904 6.119229 3.891112 6.795767 5.402584 6.072287 6.835084 6.963326 7.702093 5.793410 4.098049 4.872693 5.183687 5.250718 6.056310 5.771246 7.452554 7.463920 7.879381 8.121069 8.817494 7.648443 4.343387 0.000000 4.982721 2.878154 5.019168 6.156326 5.092416 7.484447 5.564270 7.025905 6.262686 7.397147 7.197904 7.825492 6.567716 6.454218 7.881066 8.381000 9.419193 9.849763 10.205193 3.413105 3.935133 2.182804 3.439307 1.093496 2.168601 8.027618 5.226262 8.315543 6.645605 6.835914 8.078175 7.759324 8.915220 7.552915 6.063742 6.209443 7.669354 7.498061 8.296587 8.234898 9.828655 9.735458 10.170451 10.524363 11.275373 10.175525 5.028722 2.543600 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H24Cl2N2O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.116811"
                                 y3="-0.650921"
                                 z3="1.948577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.088239"
                                 y3="0.737706"
                                 z3="-0.863782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.074153"
                                 y3="-1.55671"
                                 z3="-0.267597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.161716"
                                 y3="-2.766927"
                                 z3="0.832298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.450444"
                                 y3="-1.884374"
                                 z3="-1.787993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.036855"
                                 y3="-0.578161"
                                 z3="-0.090009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.693795"
                                 y3="-0.004442"
                                 z3="0.417975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.291593"
                                 y3="1.756898"
                                 z3="0.493861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.617391"
                                 y3="2.739306"
                                 z3="-0.515691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.732086"
                                 y3="2.253757"
                                 z3="1.861178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.735458"
                                 y3="4.113864"
                                 z3="0.20364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.753099"
                                 y3="3.806362"
                                 z3="1.739287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.998828"
                                 y3="0.272226"
                                 z3="0.226712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.195798"
                                 y3="2.724441"
                                 z3="-1.94183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.982303"
                                 y3="-2.05741"
                                 z3="0.097745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.259301"
                                 y3="-0.132558"
                                 z3="-0.816457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.260949"
                                 y3="-2.552641"
                                 z3="0.814812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.551543"
                                 y3="-0.580713"
                                 z3="-0.103054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.550021"
                                 y3="-2.114124"
                                 z3="0.086937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.81976"
                                 y3="-0.863065"
                                 z3="-0.427726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.677094"
                                 y3="-0.992222"
                                 z3="0.673491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.202137"
                                 y3="-0.286711"
                                 z3="-1.648038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.991476"
                                 y3="-0.499159"
                                 z3="0.542147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.522215"
                                 y3="0.198709"
                                 z3="-1.764428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.408105"
                                 y3="0.098725"
                                 z3="-0.669732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.386369"
                                 y3="1.922759"
                                 z3="0.493125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.549872"
                                 y3="2.442989"
                                 z3="-0.557841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.322244"
                                 y3="1.879493"
                                 z3="2.716512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.701594"
                                 y3="1.874814"
                                 z3="1.969637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.906434"
                                 y3="4.785875"
                                 z3="-0.08212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.674557"
                                 y3="4.614826"
                                 z3="-0.102533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.889526"
                                 y3="4.253625"
                                 z3="2.262472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.66351"
                                 y3="4.224388"
                                 z3="2.206592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.269131"
                                 y3="2.999851"
                                 z3="-1.942582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.09041"
                                 y3="1.730221"
                                 z3="-2.41574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.669969"
                                 y3="3.454909"
                                 z3="-2.584035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.859463"
                                 y3="-2.549191"
                                 z3="-0.886681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.107852"
                                 y3="-2.322159"
                                 z3="0.714156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.237077"
                                 y3="0.956342"
                                 z3="-0.960724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.223164"
                                 y3="-0.59319"
                                 z3="-1.82678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.205645"
                                 y3="-3.655142"
                                 z3="0.884372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.266235"
                                 y3="-2.15892"
                                 z3="1.850083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.621827"
                                 y3="-0.078603"
                                 z3="0.881846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.423467"
                                 y3="-0.258879"
                                 z3="-0.704025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.442972"
                                 y3="-2.437498"
                                 z3="0.65321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.601521"
                                 y3="-2.605949"
                                 z3="-0.906182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.34036"
                                 y3="-1.482588"
                                 z3="1.591763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.499736"
                                 y3="-0.244609"
                                 z3="-2.485709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.870317"
                                 y3="0.653152"
                                 z3="-2.696115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C18H24Cl2N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.17579999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24Cl2N2O2S/c1-13-6-5-7-15(13)18(22-10-3-2-4-11-22)21-25(23,24)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,2-7,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,17,18,12,11,10,22,24,15,16,21,9,20,8,25,23,13,2,1,7,6,4,5,3/E:(3,4)(10,11)(23,24)/CRV:8.3,9.3,12.3,14.3,16.3,17.3,18.3,21.2,23.1,24.1/rA:49ClClSO1O1NN2CCCCCC3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s8;s8;s9;s10s11;s6s7s8;s9;s6;s6;s15;s16;s17s18;s3;s20;s20;s1s21;s22;s2s23s24;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2722455 0.0915551 0.0799085</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= 22155 NPrTT= 108474 LenC2= 18200 LenP2D= 54134.</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= 322 RedAO= T EigKep= 6.73D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 294 294 295 295 295 MxSgAt= 49 MxSgA2= 49.</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">-2275.95617114949</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2274.93783537353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.018335775963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2274.94435736000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006521986466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.00784716921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.063489809208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.39858894958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390741780373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.64585446021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247265510632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.72635219861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080497738399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.74262164253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016269443921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75358595301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010964310482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75569944712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002113494103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75588740910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187961984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75591427826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026869159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75592173309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007454833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75618901965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267286558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75619539973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006380080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75619140707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003992660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75619557687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004169798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75619576552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75619577000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75619577044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75619577076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.75619577065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000107</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">-2276.75619577</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.268288568032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.084463005341e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.558543171148e+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=      334096 IEndB=      334096 NGot=   402653184 MDV=   402439735</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402439735 LenY=   402335610</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652368 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= 710000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 5.42D+02 8.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 2.38D+02 4.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 6.71D-01 1.39D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.61D-03 4.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 3.47D-07 6.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 2.68D-11 3.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 4.79D-15 5.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 695 with 150 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 267.56 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">353.157 -21.662 230.025 -11.347 -10.699 219.490</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">557.799 -40.092 415.169 -50.217 -29.459 476.812</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">PT10772.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 03:37:38 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-100.72181 -100.71978 -88.29014 -18.75481 -18.75338 -14.05260 -14.01503 -9.99985 -9.99523 -9.99487 -9.96477 -9.94986 -9.94767 -9.94621 -9.94376 -9.93383 -9.92264 -9.91314 -9.90829 -9.90737 -9.90595 -9.89584 -9.89552 -9.89490 -9.89161 -9.20072 -9.19867 -7.88074 -7.02688 -7.02490 -7.01271 -7.01199 -7.01062 -7.00992 -5.90027 -5.89936 -5.89791 -0.96147 -0.90235 -0.86487 -0.84893 -0.82093 -0.79263 -0.78763 -0.76771 -0.73788 -0.71156 -0.70524 -0.69708 -0.67823 -0.66897 -0.63358 -0.62166 -0.59641 -0.58657 -0.58419 -0.55676 -0.54660 -0.51780 -0.50618 -0.50250 -0.49329 -0.47411 -0.46182 -0.44726 -0.43546 -0.42766 -0.42217 -0.42085 -0.41878 -0.41252 -0.40926 -0.39403 -0.39068 -0.38938 -0.38828 -0.38599 -0.37800 -0.36971 -0.36811 -0.35493 -0.35286 -0.33719 -0.33371 -0.32506 -0.32106 -0.31312 -0.31092 -0.30566 -0.29942 -0.29819 -0.29556 -0.29414 -0.29366 -0.28950 -0.27676 -0.27544 -0.27391 -0.26814 -0.25294 -0.24202 -0.23887 -0.23273 -0.22928 -0.21824 -0.20647</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.08820 -0.07822 -0.07129 -0.05421 -0.05110 -0.01553 0.00267 0.01135 0.03427 0.06264 0.06568 0.07000 0.07244 0.08149 0.08662 0.09480 0.09700 0.10326 0.10758 0.11028 0.11377 0.11776 0.12799 0.13117 0.13822 0.14061 0.14516 0.14577 0.15007 0.15784 0.15875 0.16404 0.17030 0.17293 0.17942 0.18020 0.18645 0.18820 0.19149 0.19373 0.20056 0.20159 0.20803 0.21454 0.22196 0.22741 0.22950 0.23742 0.24185 0.24227 0.25216 0.26055 0.27135 0.27274 0.27806 0.28346 0.28776 0.29470 0.29795 0.30157 0.30885 0.31756 0.31943 0.32060 0.32515 0.33024 0.33466 0.33830 0.34694 0.35165 0.35687 0.35927 0.35999 0.36620 0.36671 0.37747 0.37980 0.38714 0.39001 0.39480 0.40032 0.40934 0.41139 0.41401 0.42661 0.43087 0.43263 0.43856 0.45724 0.46118 0.47217 0.47792 0.48399 0.48724 0.48960 0.49706 0.49977 0.50707 0.51627 0.52467 0.53193 0.55546 0.56328 0.58061 0.58507 0.59534 0.59715 0.60132 0.61384 0.63802 0.64119 0.64692 0.68002 0.68833 0.69035 0.70450 0.70813 0.71694 0.72393 0.73684 0.74549 0.76001 0.77752 0.79140 0.81570 0.81980 0.84084 0.84712 0.85344 0.86421 0.87421 0.88352 0.89156 0.91026 0.92250 0.93548 0.94528 0.95628 0.95824 0.97439 0.98390 0.99081 0.99564 1.00610 1.01632 1.01753 1.02672 1.04368 1.05806 1.08001 1.08692 1.09490 1.10244 1.11752 1.12325 1.13608 1.14483 1.14832 1.15352 1.15527 1.17173 1.18452 1.19035 1.20422 1.21271 1.25039 1.27161 1.29691 1.31753 1.33844 1.36371 1.38836 1.40996 1.44576 1.46436 1.50251 1.51405 1.54624 1.59538 5.08935 5.14740 5.27248 5.84154 5.84400 5.87832 5.88280 5.90628 5.94334 7.42394 8.73273 8.89376 22.23560 22.41524 22.47880 22.49024 22.54237 22.55118 22.56889 22.59494 22.59589 22.60865 22.62289 22.65533 22.65810 22.66072 22.66662 22.68121 22.69536 22.75042 31.49452 31.56658 41.43590 41.46014 191.67802 217.62489 217.80681</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">Cl Cl S O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.002123 0.005040 0.838295 -0.533293 -0.543347 -0.118365 -0.394405 -0.187995 -0.043895 -0.508692 -0.459580 -0.410490 0.283559 -0.750653 -0.389146 -0.393343 -0.393250 -0.377103 -0.408161 0.024589 -0.229115 -0.255410 -0.047438 -0.175680 -0.088839 0.217143 0.246704 0.223050 0.260636 0.211824 0.209739 0.211312 0.215202 0.196517 0.230782 0.223069 0.252489 0.268432 0.230917 0.226720 0.217998 0.207369 0.207142 0.206051 0.226500 0.198900 0.310063 0.288660 0.267374</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl S O O N N 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="25">0.002123 0.005040 0.838295 -0.533293 -0.543347 -0.118365 -0.394405 0.029148 0.202809 -0.025006 -0.038017 0.016024 0.283559 -0.100286 0.131774 0.064295 0.032118 0.036090 0.017239 0.024589 0.080947 0.033250 -0.047438 0.091694 -0.088839</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.31071610e+00 1.59632533e+00 -3.80201007e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.53156854e+02 -2.16616983e+01 2.30024556e+02 -1.13474639e+01 -1.06985782e+01 2.19490209e+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">-3.9500 -2.1151 -0.0021 -0.0012 0.0001 5.2339 12.8038 21.8139 24.4592</array>
                     </module>
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                        id="a49"
                        x3="-4.356653"
                        y3="-0.15558"
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                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.17579999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24Cl2N2O2S/c1-13-6-5-7-15(13)18(22-10-3-2-4-11-22)21-25(23,24)14-8-9-16(19)17(20)12-14/h8-9,12-13,15H,2-7,10-11H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
