<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213513</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.9872"
                        y3="-3.49824"
                        z3="3.28672"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.28102"
                        y3="-0.72453"
                        z3="-1.68983"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.4058"
                        y3="2.81014"
                        z3="0.24517"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.52427"
                        y3="3.41915"
                        z3="0.0617"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.71349"
                        y3="1.58337"
                        z3="0.13355"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.47181"
                        y3="0.7219"
                        z3="0.42496"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.46833"
                        y3="1.17839"
                        z3="0.54892"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.57448"
                        y3="-0.15073"
                        z3="1.1392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.82253"
                        y3="0.07747"
                        z3="1.21361"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.31598"
                        y3="2.68218"
                        z3="1.41944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.49696"
                        y3="2.12637"
                        z3="0.65581"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.96576"
                        y3="2.51655"
                        z3="0.6317"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.42788"
                        y3="0.08995"
                        z3="-0.46968"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.13091"
                        y3="-1.26655"
                        z3="1.79657"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.62982"
                        y3="-0.80451"
                        z3="1.96437"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.75282"
                        y3="0.90935"
                        z3="-0.13156"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.2999"
                        y3="-2.1304"
                        z3="2.50195"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.07942"
                        y3="-1.91268"
                        z3="2.59961"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.96598"
                        y3="-0.91125"
                        z3="-1.34321"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.77653"
                        y3="0.47754"
                        z3="-0.4685"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.74638"
                        y3="-0.20071"
                        z3="-1.07533"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.86946"
                        y3="-1.53245"
                        z3="-2.2059"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.66363"
                        y3="-0.15096"
                        z3="-1.34642"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.21762"
                        y3="-1.15702"
                        z3="-2.20873"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.72893"
                        y3="-0.92205"
                        z3="-1.64823"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.2020"
                        y3="-1.91103"
                        z3="-2.57452"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.56535"
                        y3="-1.92642"
                        z3="-2.69783"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.48775"
                        y3="3.77816"
                        z3="1.5837"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.23941"
                        y3="2.25245"
                        z3="2.44079"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.20858"
                        y3="-1.45117"
                        z3="1.74478"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.70426"
                        y3="-0.61722"
                        z3="2.0476"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.71044"
                        y3="-2.5981"
                        z3="3.16841"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.90921"
                        y3="-1.19095"
                        z3="-1.35383"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.12445"
                        y3="1.27841"
                        z3="0.18802"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.52086"
                        y3="-2.31062"
                        z3="-2.88429"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.71163"
                        y3="0.15038"
                        z3="-1.35603"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.9169"
                        y3="-1.64387"
                        z3="-2.88616"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.66711"
                        y3="-0.77827"
                        z3="-1.44292"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.52712"
                        y3="-2.56516"
                        z3="-3.11161"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.1629"
                        y3="-2.57138"
                        z3="-3.32396"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
               </bondArray>
               <formula concise="C20H13ClN2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">383.74359999999973</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/C20H13ClN2O3S/c21-13-8-9-15-16(11-13)22(14-5-2-1-3-6-14)18(24)12-19(25)23(15)20(26)17-7-4-10-27-17/h1-11H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,3,4,5,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClSO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s21;s25;s2s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/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-21898.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=000213513.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213513</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="40">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">17 21 27 11 12 16 8 11 13 9 12 16 9 14 15 11 12 28 29 19 20 17 30 18 31 21 18 32 22 33 23 34 25 24 35 24 36 37 26 38 27 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7202 1.7341 1.7242 1.2092 1.2048 1.2031 1.4411 1.4235 1.4539 1.4391 1.4318 1.4783 1.4175 1.4095 1.4118 1.5122 1.5135 1.1215 1.1107 1.4067 1.4032 1.3908 1.0946 1.3909 1.0938 1.457 1.3998 1.0916 1.3951 1.0932 1.3974 1.0925 1.3725 1.3995 1.0896 1.3981 1.0905 1.0886 1.4352 1.091 1.369 1.0825 1.0794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">21 8 8 11 9 9 12 6 6 9 7 7 8 11 11 11 12 12 28 3 3 6 4 4 7 6 6 19 8 8 17 9 9 18 5 5 7 1 1 14 15 15 17 13 13 22 13 13 23 2 2 16 19 19 24 20 20 24 22 22 23 21 21 26 25 25 27 2 2 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">27 11 13 13 12 16 16 9 14 14 8 15 15 12 28 29 28 29 29 6 10 10 7 10 10 19 20 20 17 30 30 18 31 31 7 21 21 14 18 18 17 32 32 22 33 33 23 34 34 16 25 25 24 35 35 24 36 36 23 37 37 26 38 38 27 39 39 26 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">92.8888 121.873 116.823 121.1318 122.0569 117.6014 120.1119 122.834 117.6894 119.4735 122.7653 117.8356 119.399 110.997 108.2732 112.085 108.2332 112.2013 104.7131 121.0714 123.4101 115.5133 120.6707 123.8365 115.4428 118.3955 120.7591 120.8435 119.4945 120.007 120.4976 120.9529 119.6812 119.3657 119.3682 124.9648 115.6563 119.1118 119.0473 121.8392 118.8151 120.6324 120.5518 119.2261 120.3674 120.4027 119.0365 120.6028 120.3379 117.1131 110.449 132.381 120.3743 119.7222 119.9028 120.5725 119.4284 119.999 119.9418 120.008 120.0492 112.7811 125.0066 122.2119 113.2117 122.0813 124.7067 110.6626 121.7264 127.6102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">27 27 21 21 11 11 13 13 8 8 13 13 8 8 11 11 12 12 16 16 9 9 16 16 9 9 12 12 6 6 14 14 6 6 9 9 7 7 8 8 12 12 28 28 29 29 11 11 28 28 29 29 6 6 20 20 6 6 19 19 8 8 30 30 9 9 31 31 5 5 7 7 1 1 14 14 13 13 33 33 13 13 34 34 2 2 16 16 19 19 35 35 20 20 36 36 21 21 38 38 25 25 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">21 21 27 27 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 16 16 16 16 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">16 25 26 40 9 14 9 14 3 10 3 10 19 20 19 20 8 15 8 15 4 10 4 10 5 21 5 21 7 15 7 15 17 30 17 30 18 31 18 31 3 6 3 6 3 6 4 7 4 7 4 7 22 33 22 33 23 34 23 34 1 18 1 18 17 32 17 32 2 25 2 25 15 32 15 32 24 35 24 35 24 36 24 36 26 38 26 38 23 37 23 37 22 37 22 37 27 39 27 39 2 40 2 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-178.3814 -0.785 0.6588 -179.6339 -52.3114 127.0475 132.4094 -48.2317 -166.1372 14.6684 8.9406 -170.2538 -46.3119 134.1864 138.3715 -41.1302 47.6955 -132.4637 -137.8115 42.0292 -179.7776 -2.253 5.8645 -176.6109 -126.3656 52.5049 48.2392 -132.8903 -1.8937 178.2679 178.7584 -1.08 -179.7291 0.6261 -0.3479 -179.9926 -178.0401 1.8299 1.8062 -178.3238 -114.5928 64.5806 4.071 -176.7556 119.0715 -61.7551 104.8663 -72.5704 -13.8216 168.7417 -128.8624 53.7009 179.7796 -0.9219 -0.7191 178.5793 179.7979 1.529 0.3084 -177.9604 -179.3623 1.1169 0.2807 -179.2401 -1.0644 179.2323 179.0652 -0.6382 8.9775 -167.9731 -169.8214 13.2281 -179.9348 -0.2313 -0.4137 179.2898 0.4541 -179.859 -178.8441 0.8428 0.371 -179.5521 178.6445 -1.2785 0.7084 -179.091 177.8116 -1.9878 0.2138 179.8409 -179.4726 0.1546 -0.6336 179.7394 179.289 -0.338 -0.225 179.9487 179.5808 -0.2455 -0.3713 179.943 179.4497 -0.236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">227</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 19306 NPrTT= 98507 LenC2= 16566 LenP2D= 51726.</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= 312 RedAO= T EigKep= 3.76D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 18 out of a maximum of 227</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="114">0.00151 0.00593 0.00990 0.01079 0.01307 0.01522 0.01590 0.01646 0.01712 0.01731 0.01790 0.01848 0.01925 0.02008 0.02053 0.02063 0.02077 0.02085 0.02093 0.02096 0.02103 0.02107 0.02119 0.02121 0.02128 0.02131 0.02137 0.02166 0.02178 0.02202 0.02263 0.02991 0.03629 0.04106 0.04814 0.06506 0.08124 0.09304 0.10435 0.15325 0.15634 0.15887 0.15977 0.16001 0.16001 0.16004 0.16015 0.16027 0.16037 0.16059 0.17139 0.18402 0.19299 0.21481 0.21961 0.22021 0.22236 0.22475 0.23581 0.23697 0.23994 0.24089 0.24468 0.24580 0.24920 0.25022 0.25354 0.25980 0.26327 0.27659 0.29477 0.30000 0.30749 0.31471 0.31990 0.32523 0.32834 0.33810 0.34304 0.34426 0.34581 0.34633 0.34702 0.34759 0.34860 0.34987 0.35130 0.35695 0.36067 0.36127 0.37625 0.38608 0.39295 0.39698 0.40159 0.40749 0.41756 0.42092 0.42812 0.43602 0.44830 0.45156 0.45519 0.45817 0.46023 0.46307 0.46840 0.47184 0.49332 0.50673 0.51801 0.89469 0.99287 0.99877</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.33351699D-07.</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">0.00154338 0.00000119 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000255 0.00000250 0.00000250</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="217">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="217">3.43986 3.42255 3.36695 2.38090 2.36952 2.38027 2.72237 2.67669 2.75172 2.73089 2.69456 2.78789 2.69606 2.68156 2.68169 2.89716 2.89069 2.07560 2.08833 2.67643 2.67380 2.64859 2.06535 2.66113 2.06312 2.75696 2.66350 2.06552 2.66635 2.06968 2.66819 2.06433 2.64253 2.67287 2.06966 2.67191 2.06968 2.06972 2.70494 2.06426 2.63119 2.06333 2.05818 1.56563 2.12548 2.05562 2.10035 2.11640 2.07782 2.07516 2.13090 2.06505 2.08724 2.09758 2.10126 2.08421 1.90175 1.88530 1.94262 1.88195 1.93418 1.91637 2.14151 2.12758 2.01313 2.13755 2.15468 1.99017 2.07242 2.11105 2.09969 2.08557 2.08650 2.11109 2.11157 2.07129 2.09996 2.11515 2.16067 2.00577 2.07471 2.08098 2.12739 2.06997 2.10513 2.10805 2.09097 2.09072 2.10150 2.08506 2.09601 2.10197 2.06648 1.93957 2.27622 2.09814 2.08689 2.09814 2.10406 2.08392 2.09519 2.08839 2.09709 2.09770 1.98158 2.14997 2.15163 1.97238 2.15812 2.15268 1.96558 2.07698 2.24063 3.10837 0.00794 -0.00865 3.13210 -0.86333 2.27917 2.34130 -0.79939 -3.11449 0.07343 -0.03753 -3.13279 -0.86086 2.27388 2.34282 -0.80562 1.04037 -2.11930 -2.28095 0.84257 2.85096 -0.33187 -0.11117 2.98918 -0.80810 2.27490 2.15806 -1.04213 -0.02242 3.13707 3.11825 -0.00544 3.12385 -0.00884 -0.01686 3.13363 -3.09695 0.01581 0.02670 3.13946 -1.81849 1.27718 0.22152 -2.96600 2.32656 -0.86095 1.97861 -1.12128 -0.06354 3.11976 -2.16137 1.02193 3.12526 -0.01546 -0.00953 3.13293 -3.13372 0.02625 0.00092 -3.12230 -3.13913 0.01887 -0.00656 -3.13175 -0.02495 3.12572 -3.13724 0.01344 -0.24864 2.84251 2.95328 -0.23875 -3.12315 0.00934 0.00198 3.13447 0.01003 -3.13894 -3.13244 0.00178 0.00725 -3.13729 3.13040 -0.01414 -0.00550 3.13176 -3.09953 0.03773 -0.00194 3.13719 -3.13611 0.00303 -0.00676 3.13729 3.13780 -0.00133 -0.00106 -3.13891 -3.13832 0.00701 0.00730 -3.13336 -3.13802 0.00451</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="217">-0.00015 0.00013 0.00007 0.00017 0.00001 -0.00017 -0.00008 0.00008 -0.00003 -0.00016 -0.00008 0.00016 -0.00002 0.00004 0.00015 -0.00014 0.00016 -0.00005 -0.00002 0.00000 0.00002 -0.00011 0.00002 -0.00011 0.00001 -0.00001 0.00011 -0.00001 0.00004 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00010 -0.00005 0.00012 0.00002 -0.00006 -0.00002 0.00005 -0.00004 0.00023 -0.00010 -0.00013 -0.00021 0.00000 0.00005 -0.00002 -0.00010 0.00027 -0.00007 -0.00007 0.00014 0.00009 -0.00006 -0.00003 -0.00004 0.00010 -0.00006 0.00014 -0.00006 -0.00007 0.00016 -0.00005 -0.00011 0.00015 0.00023 -0.00039 -0.00001 0.00007 -0.00006 -0.00008 0.00001 0.00007 0.00005 0.00006 -0.00011 0.00002 -0.00003 0.00001 0.00012 0.00000 -0.00012 -0.00001 -0.00006 0.00007 0.00004 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 -0.00005 0.00006 0.00006 0.00003 -0.00009 -0.00003 0.00008 -0.00005 -0.00011 -0.00021 0.00023 -0.00016 0.00035 0.00010 0.00036 0.00012 -0.00018 -0.00031 -0.00019 -0.00032 -0.00042 -0.00033 -0.00041 -0.00032 -0.00038 -0.00017 0.00017 0.00037 0.00080 0.00066 0.00025 0.00011 -0.00181 -0.00196 -0.00127 -0.00141 -0.00008 -0.00029 0.00016 -0.00004 0.00019 0.00003 -0.00004 -0.00020 -0.00014 0.00017 0.00007 0.00038 0.00009 0.00021 -0.00005 0.00008 0.00031 0.00044 -0.00050 -0.00036 -0.00038 -0.00024 -0.00064 -0.00050 0.00015 0.00020 0.00006 0.00011 -0.00005 -0.00015 0.00004 -0.00005 0.00007 0.00010 0.00024 0.00027 -0.00001 0.00008 -0.00033 -0.00023 0.00018 0.00031 0.00033 0.00046 -0.00004 -0.00013 -0.00008 -0.00017 -0.00012 -0.00002 -0.00017 -0.00007 -0.00009 -0.00007 0.00001 0.00002 0.00014 0.00059 0.00002 0.00046 0.00008 0.00001 -0.00002 -0.00009 0.00003 0.00009 0.00001 0.00008 0.00003 0.00005 -0.00041 -0.00039 -0.00019 0.00024 -0.00022 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="217">3.43972 3.42268 3.36702 2.38107 2.36954 2.38010 2.72229 2.67677 2.75169 2.73073 2.69448 2.78805 2.69605 2.68160 2.68184 2.89703 2.89086 2.07556 2.08831 2.67643 2.67382 2.64849 2.06537 2.66101 2.06314 2.75695 2.66361 2.06551 2.66639 2.06969 2.66815 2.06432 2.64249 2.67285 2.06966 2.67193 2.06968 2.06971 2.70495 2.06428 2.63118 2.06333 2.05818 1.56561 2.12543 2.05572 2.10030 2.11653 2.07785 2.07510 2.13088 2.06510 2.08720 2.09781 2.10116 2.08408 1.90154 1.88530 1.94268 1.88192 1.93408 1.91664 2.14143 2.12752 2.01328 2.13763 2.15462 1.99014 2.07239 2.11115 2.09962 2.08570 2.08643 2.11102 2.11174 2.07124 2.09985 2.11529 2.16090 2.00538 2.07469 2.08105 2.12733 2.06989 2.10514 2.10812 2.09102 2.09078 2.10139 2.08508 2.09599 2.10197 2.06660 1.93957 2.27610 2.09813 2.08683 2.09820 2.10410 2.08391 2.09517 2.08836 2.09714 2.09768 1.98157 2.14992 2.15169 1.97243 2.15815 2.15259 1.96555 2.07706 2.24058 3.10826 0.00773 -0.00842 3.13195 -0.86298 2.27927 2.34166 -0.79927 -3.11467 0.07312 -0.03771 -3.13310 -0.86128 2.27355 2.34241 -0.80594 1.03999 -2.11947 -2.28079 0.84293 2.85176 -0.33121 -0.11092 2.98929 -0.80991 2.27294 2.15679 -1.04355 -0.02250 3.13679 3.11841 -0.00548 3.12404 -0.00881 -0.01690 3.13343 -3.09709 0.01598 0.02677 3.13984 -1.81841 1.27739 0.22147 -2.96592 2.32688 -0.86051 1.97811 -1.12164 -0.06392 3.11952 -2.16201 1.02143 3.12542 -0.01526 -0.00947 3.13304 -3.13377 0.02611 0.00096 -3.12235 -3.13906 0.01897 -0.00633 -3.13148 -0.02496 3.12581 -3.13756 0.01321 -0.24846 2.84282 2.95361 -0.23830 -3.12319 0.00921 0.00190 3.13430 0.00991 -3.13896 -3.13261 0.00171 0.00717 -3.13736 3.13041 -0.01412 -0.00536 3.13235 -3.09951 0.03819 -0.00186 3.13721 -3.13613 0.00294 -0.00674 3.13738 3.13782 -0.00125 -0.00103 -3.13886 -3.13873 0.00662 0.00710 -3.13312 -3.13824 0.00472</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000145 0.000019 0.007233 0.001544</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">-1.747358e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">17 21 27 11 12 16 8 11 13 9 12 16 9 14 15 11 12 28 29 19 20 17 30 18 31 21 18 32 22 33 23 34 25 24 35 24 36 37 26 38 27 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8203 1.8111 1.7817 1.2599 1.2539 1.2596 1.4406 1.4164 1.4561 1.4451 1.4259 1.4753 1.4267 1.419 1.4191 1.5331 1.5297 1.0984 1.1051 1.4163 1.4149 1.4016 1.0929 1.4082 1.0918 1.4589 1.4095 1.093 1.411 1.0952 1.4119 1.0924 1.3984 1.4144 1.0952 1.4139 1.0952 1.0952 1.4314 1.0924 1.3924 1.0919 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">21 8 8 11 9 9 12 6 6 9 7 7 8 11 11 11 12 12 28 3 3 6 4 4 7 6 6 19 8 8 17 9 9 18 5 5 7 1 1 14 15 15 17 13 13 22 13 13 23 2 2 16 19 19 24 20 20 24 22 22 23 21 21 26 25 25 27 2 2 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">27 11 13 13 12 16 16 9 14 14 8 15 15 12 28 29 28 29 29 6 10 10 7 10 10 19 20 20 17 30 30 18 31 31 7 21 21 14 18 18 17 32 32 22 33 33 23 34 34 16 25 25 24 35 35 24 36 36 23 37 37 26 38 38 27 39 39 26 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">89.7038 121.7812 117.7782 120.3414 121.261 119.0505 118.8978 122.0914 118.3185 119.5901 120.1826 120.3931 119.4163 108.9623 108.0196 111.3041 107.8275 110.8201 109.8 122.6992 121.9016 115.3441 122.4723 123.4541 114.0285 118.7412 120.9544 120.3032 119.4942 119.5475 120.9564 120.9842 118.6764 120.3187 121.189 123.7972 114.9219 118.8719 119.2313 121.8903 118.6004 120.6151 120.7824 119.8036 119.7893 120.4071 119.4652 120.0926 120.4338 118.4007 111.1292 130.4177 120.2145 119.5698 120.2143 120.554 119.4 120.0458 119.6558 120.1547 120.1893 113.536 123.1842 123.2793 113.0088 123.6512 123.3396 112.6193 119.0022 128.3784</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">27 27 21 21 11 11 13 13 8 8 13 13 8 8 11 11 12 12 16 16 9 9 16 16 9 9 12 12 6 6 14 14 6 6 9 9 7 7 8 8 12 12 28 28 29 29 11 11 28 28 29 29 6 6 20 20 6 6 19 19 8 8 30 30 9 9 31 31 5 5 7 7 1 1 14 14 13 13 33 33 13 13 34 34 2 2 16 16 19 19 35 35 20 20 36 36 21 21 38 38 25 25 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">21 21 27 27 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 16 16 16 16 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">16 25 26 40 9 14 9 14 3 10 3 10 19 20 19 20 8 15 8 15 4 10 4 10 5 21 5 21 7 15 7 15 17 30 17 30 18 31 18 31 3 6 3 6 3 6 4 7 4 7 4 7 22 33 22 33 23 34 23 34 1 18 1 18 17 32 17 32 2 25 2 25 15 32 15 32 24 35 24 35 24 36 24 36 26 38 26 38 23 37 23 37 22 37 22 37 27 39 27 39 2 40 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">178.0962 0.4547 -0.4955 179.4563 -49.4652 130.5868 134.1465 -45.8016 -178.4473 4.2073 -2.15 -179.4954 -49.3237 130.2838 134.2337 -46.1588 59.6088 -121.4269 -130.6889 48.2754 163.3483 -19.0149 -6.3694 171.2674 -46.3005 130.3421 123.6475 -59.7099 -1.2846 179.741 178.6628 -0.3116 178.9832 -0.5068 -0.9662 179.5438 -177.4422 0.9056 1.5301 179.8779 -104.1918 73.1768 12.6922 -169.9391 133.3023 -49.329 113.3658 -64.2446 -3.6405 178.7491 -123.8375 58.5521 179.0643 -0.886 -0.5458 179.5038 -179.549 1.5041 0.0525 -178.8945 -179.8587 1.0812 -0.3761 -179.4361 -1.4297 179.0908 -179.7505 0.7701 -14.246 162.864 169.2104 -13.6796 -178.9434 0.5352 0.1134 179.592 0.5746 -179.8482 -179.4754 0.1019 0.4156 -179.7537 179.3589 -0.8104 -0.3153 179.4368 -177.5901 2.162 -0.1113 179.7479 -179.6858 0.1734 -0.3874 179.7535 179.783 -0.0762 -0.0606 -179.8464 -179.8124 0.4018 0.418 -179.5282 -179.7954</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.987203"
                                 y3="-3.498241"
                                 z3="3.28672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.281021"
                                 y3="-0.724526"
                                 z3="-1.689825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.405801"
                                 y3="2.810142"
                                 z3="0.245166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.524266"
                                 y3="3.419151"
                                 z3="0.061696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.71349"
                                 y3="1.583373"
                                 z3="0.133551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.471814"
                                 y3="0.721897"
                                 z3="0.424961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.468327"
                                 y3="1.178388"
                                 z3="0.548915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.574481"
                                 y3="-0.15073"
                                 z3="1.139198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.822529"
                                 y3="0.077473"
                                 z3="1.21361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.31598"
                                 y3="2.68218"
                                 z3="1.419435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.49696"
                                 y3="2.126371"
                                 z3="0.65581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.965759"
                                 y3="2.516549"
                                 z3="0.631702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.427878"
                                 y3="0.08995"
                                 z3="-0.469684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.130914"
                                 y3="-1.266549"
                                 z3="1.796574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.629815"
                                 y3="-0.804511"
                                 z3="1.964369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.752816"
                                 y3="0.909347"
                                 z3="-0.131555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.299901"
                                 y3="-2.130397"
                                 z3="2.501945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.079421"
                                 y3="-1.912681"
                                 z3="2.599608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.965981"
                                 y3="-0.911248"
                                 z3="-1.343211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.776526"
                                 y3="0.477544"
                                 z3="-0.468503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.746376"
                                 y3="-0.200709"
                                 z3="-1.075334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.869457"
                                 y3="-1.532452"
                                 z3="-2.205904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.663625"
                                 y3="-0.150964"
                                 z3="-1.346417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.217617"
                                 y3="-1.157015"
                                 z3="-2.208729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.728934"
                                 y3="-0.922048"
                                 z3="-1.648232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.201995"
                                 y3="-1.911025"
                                 z3="-2.574517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.565354"
                                 y3="-1.926424"
                                 z3="-2.697825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.487747"
                                 y3="3.778164"
                                 z3="1.583697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.239408"
                                 y3="2.252446"
                                 z3="2.440792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.208584"
                                 y3="-1.451169"
                                 z3="1.744776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.704259"
                                 y3="-0.617224"
                                 z3="2.047598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.710438"
                                 y3="-2.598098"
                                 z3="3.168408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.909214"
                                 y3="-1.190946"
                                 z3="-1.353834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.124449"
                                 y3="1.278405"
                                 z3="0.188018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.52086"
                                 y3="-2.310616"
                                 z3="-2.884294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.711626"
                                 y3="0.150376"
                                 z3="-1.356034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.916903"
                                 y3="-1.643874"
                                 z3="-2.886162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.667105"
                                 y3="-0.778271"
                                 z3="-1.442922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.527124"
                                 y3="-2.565158"
                                 z3="-3.111611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.162902"
                                 y3="-2.571375"
                                 z3="-3.323956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                        </bondArray>
                        <formula concise="C20H13ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">383.74359999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13ClN2O3S/c21-13-8-9-15-16(11-13)22(14-5-2-1-3-6-14)18(24)12-19(25)23(15)20(26)17-7-4-10-27-17/h1-11H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,3,4,5,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClSO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s21;s25;s2s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 7.759747 0.000000 7.145570 7.807154 0.000000 8.034835 5.276133 3.981203 0.000000 7.606694 2.995528 6.242046 2.857962 0.000000 5.121921 6.297584 2.294651 4.047670 5.264450 0.000000 5.949459 4.067467 4.214707 2.293803 2.318900 2.977949 0.000000 3.998502 5.648762 3.594411 4.278995 4.733406 1.441117 2.507599 0.000000 4.512056 4.586317 4.339064 3.603630 3.433936 2.510231 1.439058 1.417480 0.000000 6.491140 6.511955 2.400549 2.402725 4.370069 2.483473 2.490572 2.858450 2.850099 0.000000 6.230393 6.856725 1.209199 3.339470 5.264636 1.423542 3.114968 2.503961 3.144702 1.512204 0.000000 6.858635 5.185076 3.406321 1.204793 2.944316 3.034020 1.431818 3.121581 2.511618 1.513543 2.493553 0.000000 5.390847 6.867419 2.812640 5.194746 6.349063 1.453893 4.171649 2.466071 3.660434 3.840383 2.506064 4.314882 0.000000 2.687310 6.460480 4.544405 5.658230 5.861395 2.439560 3.780268 1.409544 2.441758 4.049545 3.598227 4.479374 2.942470 0.000000 3.981655 4.515354 5.683975 4.633641 3.659998 3.784151 2.441614 2.442797 1.411823 4.029899 4.480973 3.639562 4.815553 2.804150 0.000000 6.715592 2.726382 5.510560 2.801035 1.203115 4.265249 1.478288 3.716111 2.495494 3.868594 4.490177 2.521752 5.255981 4.851347 2.931098 0.000000 1.720248 6.366495 5.825529 6.330868 5.958916 3.717906 4.229541 2.418999 2.791836 4.932847 4.791789 5.166605 4.276541 1.390814 2.402242 5.049203 0.000000 2.693893 5.482809 6.324178 5.921766 5.024157 4.263671 3.729785 2.823590 2.438790 4.944967 5.170109 4.848056 5.072695 2.438838 1.390864 4.268881 1.399810 0.000000 5.393218 6.259396 4.070028 5.736545 6.376547 2.457193 4.443106 2.945677 3.910331 4.823634 3.666496 4.923939 1.406697 3.268306 4.886842 5.200935 4.364329 5.081650 0.000000 6.139128 8.237758 2.798075 6.085438 7.595108 2.483885 5.388395 3.637653 4.913336 4.516648 3.029708 5.277998 1.403240 3.895086 6.065563 6.552274 5.264204 6.221471 2.443753 0.000000 6.621242 1.734105 6.111781 3.986198 2.362131 4.571128 2.484653 3.991834 3.002971 4.890086 5.139850 3.669886 5.217681 4.941381 3.294098 1.457047 5.079412 4.383467 4.773147 6.586085 0.000000 6.129937 7.214459 5.008078 6.997513 7.649615 3.735900 5.809824 4.285531 5.283531 6.117716 4.843567 6.257419 2.416949 4.371849 6.177744 6.471110 5.396665 6.231465 1.395135 2.807387 5.881268 0.000000 6.796050 8.969593 4.049575 7.281380 8.681837 3.753308 6.554410 4.785330 6.058367 5.880362 4.384397 6.535943 2.413559 4.858289 7.141135 7.589713 6.145741 7.187304 2.802735 1.397390 7.415125 2.422038 0.000000 6.790941 8.525442 5.004259 7.685398 8.711972 4.243356 6.737111 5.049125 6.216063 6.567021 5.136943 6.959203 2.789689 5.057883 7.192459 7.561180 6.203742 7.193730 2.424745 2.427907 7.120134 1.399463 1.398086 0.000000 6.194185 2.560057 5.883046 4.670305 3.659282 4.152767 3.050771 3.697353 3.163977 5.155843 5.000786 4.195770 4.437590 4.490445 3.615871 2.588948 4.774961 4.409917 3.707499 5.801785 1.372491 4.672129 6.445966 5.977528 0.000000 6.858887 2.552021 7.174386 5.984957 4.672159 5.424575 4.454051 4.959752 4.495215 6.587062 6.357503 5.604599 5.465341 5.534444 4.706724 3.771732 5.663751 5.294501 4.459562 6.773719 2.338607 5.098904 7.193246 6.474083 1.435223 0.000000 7.681872 1.724182 8.170125 6.352651 4.511908 6.491414 4.957691 5.917269 5.180542 7.297658 7.300619 6.130551 6.704417 6.533758 5.171175 3.909931 6.482238 5.851739 5.784568 8.040655 2.506251 6.465601 8.526116 7.836188 2.341550 1.369011 0.000000 7.489714 7.330165 2.531336 2.548249 4.956856 3.413477 3.414064 3.954910 3.943210 1.121457 2.146603 2.147242 4.645794 5.090001 5.062597 4.655475 5.982438 5.989475 5.722111 5.091334 5.775935 6.945233 6.439066 7.256061 6.119725 7.542700 8.203742 0.000000 5.860477 6.808718 3.134495 3.183056 4.625627 2.815134 2.765711 2.753484 2.713705 1.110723 2.187120 2.189745 4.235169 3.686886 3.614687 4.168248 4.383687 4.371821 5.225772 4.911769 5.224559 6.544799 6.300240 7.004899 5.538222 6.960479 7.638361 1.767512 0.000000 2.838990 7.378311 4.521780 6.362935 6.846565 2.647066 4.675931 2.174433 3.436063 4.557672 3.806711 5.201747 2.706838 1.094596 3.898679 5.805871 2.162805 3.428514 3.144207 3.328210 5.836806 4.006399 4.156108 4.444428 5.224607 6.190393 7.300749 5.507554 4.251924 0.000000 4.843818 4.057835 6.411576 4.650647 3.086219 4.676086 2.645336 3.434085 2.172337 4.516913 5.207171 3.853268 5.759829 3.897844 1.093816 2.661106 3.394275 2.150121 5.778856 7.037745 3.150867 7.070801 8.125420 8.143713 3.834493 4.825986 4.997452 5.451930 4.129744 4.992313 0.000000 2.846317 5.806944 7.398502 6.774482 5.541414 5.354960 4.602413 3.915119 3.430495 5.920018 6.238682 5.757520 6.130822 3.424651 2.161750 4.927320 2.168958 1.091564 6.059392 7.265911 4.982970 7.141027 8.185401 8.132168 5.099952 5.804730 6.189067 6.928206 5.278172 4.324455 2.483497 0.000000 5.183091 5.221971 4.561280 5.401717 5.592723 2.672003 3.858354 2.722004 3.346579 4.800422 3.922844 4.604715 2.174570 3.159104 4.196007 4.394959 4.015079 4.483891 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7.006552 6.984251 4.944823 9.110491 9.116563 4.986212 2.485091 4.309646 0.000000 7.548887 9.320849 5.995757 8.707052 9.696261 5.331890 7.780493 6.106524 7.260320 7.643389 6.201316 8.018117 3.878241 6.033581 8.190952 8.539988 7.112321 8.131533 3.409601 3.412616 8.005477 2.160371 2.159570 1.088553 6.798577 7.130722 8.489051 8.306357 8.089296 5.368213 9.136635 9.027182 4.314481 4.314891 2.487081 2.488415 0.000000 5.701270 3.622739 5.016882 4.540589 4.164504 3.211614 2.904804 2.933034 2.795285 4.597202 4.186263 3.905009 3.358559 3.737061 3.540781 2.986290 4.280808 4.218879 2.638327 4.719367 2.189079 3.695700 5.368381 4.958872 1.091011 2.218000 3.360489 5.590636 5.009016 4.345549 4.044708 5.066032 1.631876 5.463412 3.819523 6.446561 5.832097 0.000000 6.937660 3.604629 7.458532 6.773613 5.702770 5.683810 5.236129 5.321239 5.117371 7.173700 6.734166 6.336503 5.447148 5.730779 5.373639 4.738696 5.919379 5.765777 4.250228 6.661288 3.350167 4.606160 6.875290 5.983319 2.209528 1.082502 2.175680 8.145143 7.560365 6.227438 5.638930 6.282780 3.303632 7.589519 4.062344 7.928157 6.513453 2.591741 0.000000 8.431115 2.468843 9.211255 7.369630 5.423860 7.526622 6.026656 6.944211 6.226074 8.376156 8.363097 7.194159 7.659497 7.479765 6.124110 4.929015 7.352020 6.710465 6.651510 8.971290 3.561307 7.196074 9.363580 8.571887 3.384159 2.200654 1.079382 9.275249 8.711022 8.218439 5.899147 6.940179 5.613673 9.789533 6.703281 10.430098 9.137548 4.355928 2.644325 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1976412 0.1367571 0.1252997</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-14.06741 -14.06136 -10.04263 -10.02902 -10.02801 -9.98504 -9.98323 -9.98176 -9.96632 -9.95899 -9.95381 -9.94091 -9.94044 -9.94028 -9.93858 -9.93475 -9.93436 -9.92499 -9.92166 -9.91826 -9.91757 -9.91718 -9.20575 -7.74727 -7.03110 -7.01764 -7.01696 -5.76887 -5.76312 -5.75919 -1.02433 -1.00705 -0.99827 -0.91041 -0.88112 -0.85802 -0.85020 -0.79985 -0.78643 -0.73689 -0.72061 -0.71387 -0.70758 -0.69900 -0.69715 -0.68028 -0.62501 -0.60687 -0.59697 -0.57886 -0.57097 -0.55573 -0.54292 -0.53395 -0.51929 -0.50587 -0.49217 -0.47808 -0.47096 -0.46464 -0.45574 -0.44510 -0.43306 -0.42497 -0.42439 -0.41579 -0.41031 -0.40170 -0.39794 -0.39607 -0.38620 -0.38572 -0.38183 -0.38080 -0.37876 -0.37317 -0.36492 -0.36310 -0.35419 -0.35216 -0.34626 -0.33337 -0.33101 -0.32909 -0.32070 -0.29064 -0.28707 -0.27191 -0.26651 -0.25763 -0.25573 -0.24720 -0.24583 -0.23483 -0.22823 -0.21999 -0.21153</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.11564 -0.07761 -0.07281 -0.06244 -0.05016 -0.04757 -0.03250 -0.01730 0.00335 0.00579 0.02404 0.04194 0.05177 0.06653 0.06859 0.08333 0.08618 0.09924 0.10225 0.10757 0.11529 0.12160 0.12650 0.12944 0.13182 0.13367 0.13661 0.14552 0.14840 0.15919 0.16033 0.17380 0.18193 0.18694 0.19060 0.19759 0.20858 0.21622 0.22111 0.22523 0.23452 0.23986 0.24199 0.24417 0.25180 0.25525 0.26342 0.26738 0.26903 0.27168 0.28036 0.28463 0.29258 0.29706 0.30088 0.30641 0.31186 0.31724 0.32292 0.33066 0.33439 0.33669 0.34212 0.34875 0.35265 0.35546 0.36095 0.36304 0.36736 0.37131 0.38018 0.38254 0.38659 0.38805 0.39472 0.39848 0.40093 0.40414 0.41081 0.41615 0.42147 0.42988 0.43593 0.44651 0.45356 0.45598 0.45841 0.47016 0.47895 0.48352 0.49468 0.50128 0.50518 0.51051 0.51643 0.51954 0.52933 0.54075 0.54781 0.55301 0.56577 0.56915 0.57149 0.58996 0.59903 0.60329 0.60866 0.61833 0.62254 0.62579 0.63051 0.64514 0.65422 0.65874 0.66444 0.67228 0.67929 0.68596 0.69665 0.70785 0.71071 0.71633 0.72610 0.74670 0.75751 0.77173 0.77626 0.79823 0.81887 0.82181 0.85853 0.87071 0.87524 0.87674 0.89964 0.90212 0.91575 0.92707 0.93940 0.94811 0.95262 0.95998 0.96229 0.97627 0.98360 0.98891 1.00276 1.01602 1.03438 1.05693 1.05879 1.08222 1.09392 1.10521 1.12146 1.13082 1.13383 1.15122 1.16101 1.19605 1.20337 1.23994 1.28268 1.31074 1.32111 1.34267 1.40006 1.42670 1.46935 1.50550 1.56271 1.59560 1.65150 1.68660 1.72744 5.06672 5.10479 5.23293 5.85527 5.88998 5.89282 7.42476 8.85276 22.24753 22.33119 22.34951 22.39710 22.44448 22.51812 22.52267 22.54016 22.54791 22.56207 22.57086 22.62108 22.62270 22.64544 22.65675 22.67789 22.68531 22.73683 22.76756 22.78515 31.55437 31.55627 41.52048 41.53820 41.55221 191.69414 217.77129</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="312">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="312">0.74381 1.22404 0.97442 1.00974 1.08915 0.92201 1.80044 1.79009 1.79844 0.22700 0.22794 0.22761 0.89981 0.76696 0.86941 0.87772 0.67397 0.86448 0.74105 1.22734 0.97777 1.00687 1.10066 0.83382 1.79981 1.79819 1.79923 0.20948 0.21003 0.21002 0.73323 0.70768 0.71899 0.47180 0.50497 0.55599 1.13244 0.85922 0.97334 0.83844 1.11237 1.23338 1.06835 0.26899 0.34096 0.34582 1.13245 0.85919 0.97664 0.83522 1.18010 1.17165 1.05645 0.33923 0.28140 0.31498 1.13247 0.85914 0.97907 0.84079 1.14731 1.11302 1.14100 0.24552 0.30227 0.34907 1.15917 0.83095 0.81171 0.78066 1.05269 0.96289 1.07341 0.27259 0.08919 0.31010 1.15923 0.83085 0.81679 0.77588 1.01830 0.95983 1.09957 0.20751 0.09401 0.35714 1.17433 0.81388 0.75693 0.35767 0.89065 0.86624 0.83305 -0.15489 0.04608 0.12837 1.17431 0.81390 0.75517 0.36531 0.90954 0.84069 0.84549 -0.11728 0.01039 0.10472 1.17416 0.81407 0.72216 0.72363 0.86245 0.95600 0.90713 0.09359 0.28040 0.15986 1.17449 0.81399 0.79188 0.23509 0.87311 0.83567 0.79947 0.06285 0.11767 0.12912 1.17450 0.81399 0.79290 0.24099 0.86585 0.83250 0.80657 0.07438 0.09419 0.12142 1.17437 0.81399 0.76170 0.33374 0.88529 0.86748 0.82685 -0.16430 0.05094 0.03996 1.17431 0.81394 0.74932 0.54112 0.94994 0.87555 0.81663 0.19183 0.05787 0.10788 1.17434 0.81399 0.75377 0.54793 0.94609 0.87895 0.80794 0.17730 0.07172 0.14221 1.17448 0.81386 0.79258 0.22089 0.83254 0.85912 0.81885 0.11125 0.06881 0.10638 1.17435 0.81393 0.75059 0.64813 0.93758 0.82321 0.84462 0.01074 0.03063 0.15532 1.17434 0.81403 0.75089 0.53588 0.90732 0.89210 0.83546 -0.01396 0.14037 0.19807 1.17433 0.81392 0.75527 0.50104 0.93665 0.85711 0.84419 0.14929 0.13880 0.11526 1.17435 0.81402 0.75522 0.53359 0.89946 0.87134 0.85958 0.04641 0.19257 0.19203 1.17425 0.81388 0.74149 0.66140 0.86921 0.90355 0.88769 -0.03985 0.13255 0.16957 1.17437 0.81410 0.75446 0.52467 0.91775 0.85638 0.85124 -0.01972 0.19577 0.18102 1.17439 0.81410 0.75618 0.52899 0.94112 0.84202 0.83780 0.15043 0.10073 0.08827 1.17438 0.81414 0.75561 0.52959 0.92225 0.84738 0.85207 0.05225 0.13101 0.16659 1.17436 0.81387 0.75764 0.51133 0.95065 0.84133 0.83085 0.08748 0.09097 0.09748 1.17437 0.81414 0.75766 0.45079 0.91186 0.86804 0.85199 -0.00498 0.16911 0.16555 1.17435 0.81413 0.76298 0.63056 0.93486 0.85419 0.85371 0.09402 0.19097 0.22333 0.49460 0.21356 0.49936 0.22496 0.50839 0.19581 0.51335 0.21491 0.51175 0.22502 0.52206 0.27532 0.50996 0.20465 0.51841 0.24852 0.51736 0.24546 0.51829 0.24471 0.51604 0.25316 0.51507 0.22796 0.50879 0.20711</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4685 -6.6187 -0.2767</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7853</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-167.3649 -184.3399 -156.5189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.5938 0.0426 16.1537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0430 -14.9320 12.8890 -12.5938 0.0426 16.1537</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-140.9038 47.7052 -57.8143 -16.3862 -47.6474 -50.5955 3.4528 15.5566 -23.6905 -3.5075</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6332.8249 -3721.6515 -3289.2888 -213.3032 255.1016 -92.4147 245.7999 227.1281 257.2059 -1788.5360 -1479.7568 -1011.0383 151.2268 57.4643 -70.0839</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="-1.971903"
                                 y3="-2.589668"
                                 z3="4.550747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.406206"
                                 y3="-0.707355"
                                 z3="-2.116433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.624749"
                                 y3="2.405087"
                                 z3="-0.911787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.288811"
                                 y3="2.554006"
                                 z3="-0.132773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.527465"
                                 y3="-0.870411"
                                 z3="0.838037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.340352"
                                 y3="0.425988"
                                 z3="0.322786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.559049"
                                 y3="0.463875"
                                 z3="0.65723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6989"
                                 y3="-0.260287"
                                 z3="1.415004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.715901"
                                 y3="-0.238478"
                                 z3="1.597543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.051295"
                                 y3="2.421278"
                                 z3="0.868657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.053402"
                                 y3="1.779822"
                                 z3="0.020947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.404888"
                                 y3="1.862511"
                                 z3="0.426491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.363148"
                                 y3="-0.293212"
                                 z3="-0.42354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.512484"
                                 y3="-0.977599"
                                 z3="2.329971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.287571"
                                 y3="-0.93015"
                                 z3="2.696906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.737868"
                                 y3="-0.225181"
                                 z3="0.098599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.912463"
                                 y3="-1.671964"
                                 z3="3.38933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.482569"
                                 y3="-1.662862"
                                 z3="3.590299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.075138"
                                 y3="-1.599898"
                                 z3="-0.887807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.626094"
                                 y3="0.292257"
                                 z3="-0.67688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.857704"
                                 y3="-0.158846"
                                 z3="-1.35388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.05683"
                                 y3="-2.324727"
                                 z3="-1.596149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.598152"
                                 y3="-0.437163"
                                 z3="-1.395651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.321399"
                                 y3="-1.745859"
                                 z3="-1.85377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.926355"
                                 y3="0.224764"
                                 z3="-2.323864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.413282"
                                 y3="0.101373"
                                 z3="-3.664225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.719805"
                                 y3="-0.375868"
                                 z3="-3.726858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.05096"
                                 y3="3.500902"
                                 z3="0.666635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.1145"
                                 y3="2.242071"
                                 z3="1.946449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.596856"
                                 y3="-0.987644"
                                 z3="2.193775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.371671"
                                 y3="-0.907131"
                                 z3="2.82391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.930814"
                                 y3="-2.205515"
                                 z3="4.426548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.091936"
                                 y3="-2.04181"
                                 z3="-0.69402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.838256"
                                 y3="1.307141"
                                 z3="-0.332892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.830872"
                                 y3="-3.335843"
                                 z3="-1.951242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.573955"
                                 y3="0.018608"
                                 z3="-1.594664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.081257"
                                 y3="-2.307819"
                                 z3="-2.407287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.922372"
                                 y3="0.580262"
                                 z3="-2.081209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.825001"
                                 y3="0.357586"
                                 z3="-4.547657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.332063"
                                 y3="-0.556733"
                                 z3="-4.609275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                        </bondArray>
                        <formula concise="C20H13ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">383.74359999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13ClN2O3S/c21-13-8-9-15-16(11-13)22(14-5-2-1-3-6-14)18(24)12-19(25)23(15)20(26)17-7-4-10-27-17/h1-11H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,3,4,5,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClSO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s21;s25;s2s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 9.416723 0.000000 7.409952 6.892815 0.000000 8.157600 4.365174 3.993119 0.000000 6.854423 3.086692 6.351069 3.768735 0.000000 5.231510 6.344855 2.349870 4.231645 5.063770 0.000000 6.078752 4.143826 4.045577 2.350597 2.384884 2.918872 0.000000 4.108459 6.223587 3.657236 4.386602 4.308979 1.440616 2.489371 0.000000 4.633983 5.256598 4.331722 3.642253 2.980114 2.508923 1.445125 1.426695 0.000000 6.539167 6.137130 2.445275 2.454986 4.787475 2.493159 2.479809 2.837619 2.836772 0.000000 6.360438 6.368812 1.259916 3.434149 5.354971 1.416444 2.993572 2.496219 3.112816 1.533112 0.000000 6.945078 4.698785 3.356200 1.253898 3.484762 3.100112 1.425899 3.147913 2.502043 1.529689 2.492889 0.000000 5.492751 6.990104 2.839796 5.461861 6.051781 1.456147 4.138221 2.480131 3.683519 3.855874 2.492082 4.423550 0.000000 2.782388 7.407728 4.686594 5.743447 5.257228 2.455295 3.782886 1.419021 2.459360 4.016617 3.625702 4.494499 2.962066 0.000000 4.100597 5.739665 5.712099 4.598794 2.911372 3.792299 2.485414 2.457245 1.419089 4.012847 4.470442 3.601042 4.844648 2.824394 0.000000 6.898867 2.814643 5.193421 2.824724 1.259585 4.135959 1.475289 3.680425 2.517014 3.848949 4.289498 2.498560 5.128120 4.859079 3.058029 0.000000 1.820298 7.715708 5.969029 6.364918 5.183102 3.740078 4.258468 2.436474 2.813708 4.902780 4.825007 5.161496 4.306207 1.401574 2.422785 5.123183 0.000000 2.793897 6.991046 6.423222 5.908109 4.180230 4.285204 3.779512 2.845170 2.460567 4.926818 5.191488 4.825828 5.107342 2.457285 1.408207 4.398326 1.409463 0.000000 5.528849 6.656875 4.030302 6.071989 5.907609 2.471773 4.455740 2.998587 3.977478 4.876140 3.645859 5.081952 1.416305 3.325346 4.960498 5.101752 4.432934 5.157447 0.000000 6.194346 8.221277 2.919695 6.355916 7.404065 2.498366 5.356773 3.640020 4.930274 4.521571 3.052631 5.384599 1.414917 3.888577 6.084473 6.431883 5.268398 6.237982 2.455647 0.000000 8.006161 1.811135 5.182817 3.028912 2.399875 4.558169 2.473631 4.508485 3.647541 4.412782 4.576607 3.060437 5.304798 5.774050 4.412379 1.458923 6.245136 5.687551 5.160115 6.534635 0.000000 6.247527 7.653986 4.989023 7.383725 7.168908 3.767631 5.844687 4.346124 5.365222 6.185490 4.845209 6.444453 2.446070 4.428789 6.264901 6.392088 5.466207 6.313847 1.410973 2.831558 6.303289 0.000000 6.847636 9.037201 4.141695 7.613949 8.438170 3.783031 6.552658 4.809910 6.102283 5.908904 4.414412 6.681706 2.441509 4.867615 7.185666 7.489654 6.164827 7.223280 2.824085 1.411943 7.461166 2.445152 0.000000 6.873863 8.793099 5.038810 8.071280 8.343674 4.282635 6.765185 5.100423 6.289528 6.625489 5.159922 7.142149 2.826746 5.097442 7.268740 7.480472 6.254311 7.261053 2.449506 2.454065 7.369398 1.414423 1.413913 0.000000 8.389143 2.657355 4.399786 3.218326 3.709525 4.209112 3.013139 4.594167 4.130039 4.304964 4.098207 3.243238 4.720102 5.910116 5.191339 2.594095 6.655603 6.373772 4.626403 5.791960 1.398369 5.644609 6.623362 6.568012 0.000000 9.693158 2.649801 5.402658 4.301401 4.738789 5.485562 4.419965 5.967834 5.539206 5.613195 5.330627 4.566444 5.785501 7.246116 6.541807 3.790888 7.997370 7.711569 5.545155 6.740529 2.367048 6.331274 7.388955 7.214287 1.431394 0.000000 10.286652 1.781712 6.650008 4.852768 4.595632 6.530527 4.959261 6.780639 6.114865 6.511587 6.440230 5.255425 6.922504 8.026463 6.891135 3.952345 8.589407 8.104125 6.568092 7.981917 2.534037 7.366191 8.638675 8.369367 2.354913 1.392367 0.000000 7.501556 6.665063 2.549554 2.558054 5.587829 3.392503 3.390863 3.907542 3.910460 1.098362 2.144445 2.138952 4.627278 5.026730 5.028461 4.628804 5.924508 5.949668 5.740622 5.061735 5.035280 6.979721 6.432389 7.280005 4.815939 5.991135 6.913216 0.000000 5.794654 6.755954 3.236810 3.193176 4.917319 2.727114 2.761310 2.624071 2.639019 1.105096 2.191521 2.182402 4.135326 3.530966 3.548517 4.199748 4.247154 4.278695 5.161185 4.797387 5.048818 6.485596 6.200892 6.931324 5.144919 6.515514 7.330888 1.802763 0.000000 2.917596 8.227960 4.701077 6.467291 6.273681 2.660405 4.662555 2.176641 3.448347 4.515461 3.842173 5.221171 2.717938 1.092937 3.917297 5.781901 2.175966 3.448051 3.184837 3.307285 6.559343 4.045107 4.146347 4.464478 6.506798 7.784831 8.679192 5.430481 4.080970 0.000000 4.967850 5.346610 6.395124 4.552836 2.298021 4.670326 2.689705 3.439743 2.166252 4.503940 5.177591 3.788563 5.774196 3.916070 1.091757 2.833104 3.419094 2.174210 5.833600 7.047500 4.272012 7.142488 8.161128 8.208615 5.289524 6.566179 6.709118 5.428655 4.107123 5.008973 0.000000 2.930659 7.558667 7.502425 6.729384 4.626285 5.378091 4.661339 3.938182 3.452346 5.902487 6.263333 5.724862 6.166882 3.445739 2.178415 5.091003 2.181322 1.093027 6.135542 7.283491 6.427683 7.224154 8.221589 8.199965 7.243301 8.542836 8.809320 6.890158 5.198518 4.348901 2.516013 0.000000 5.346220 5.833832 4.483995 5.732886 5.005820 2.680603 3.889995 2.788599 3.430968 4.864987 3.888128 4.767955 2.178700 3.233253 4.289081 4.312283 4.103991 4.580181 1.095229 3.445304 4.425000 2.180525 3.919277 3.444132 4.111427 5.069705 5.926747 5.820588 5.126314 3.422778 5.065560 5.508042 0.000000 6.520608 8.672392 2.537759 6.255851 7.769598 2.728713 5.551788 3.920144 5.182265 4.220620 2.846760 5.326881 2.178370 4.209524 6.360758 6.766063 5.593771 6.548426 3.444908 1.092397 6.930182 3.923890 2.179334 3.444896 6.194050 7.185637 8.454338 4.575767 4.464958 3.631963 7.309692 7.598358 4.346052 0.000000 6.600793 7.701399 5.957641 8.013009 7.367963 4.641576 6.365014 5.033484 5.896368 7.028739 5.763589 7.114644 3.436604 5.062435 6.659896 6.699920 5.913586 6.669816 2.171528 3.926766 6.542939 1.095219 3.440103 2.181564 5.953820 6.499993 7.404434 7.867612 7.326923 4.769693 7.467743 7.490269 2.505799 5.019082 0.000000 7.585774 10.020124 4.664530 8.389784 9.462782 4.665402 7.493267 5.736031 7.058228 6.594257 5.113461 7.495953 3.431916 5.735044 8.148512 8.486046 7.030487 8.148170 3.919302 2.170570 8.436963 3.439061 1.095228 2.179306 7.538494 8.251418 9.543367 6.991389 6.876694 4.922188 9.138587 9.138585 5.014477 2.503006 4.347873 0.000000 7.626386 9.625905 6.032865 9.117493 9.311733 5.377860 7.820948 6.165010 7.343561 7.709687 6.231272 8.215354 3.921991 6.078424 8.277241 8.470866 7.168258 8.206289 3.441907 3.445606 8.291855 2.180948 2.180860 1.095246 7.451682 7.971965 9.106723 8.338459 8.020298 5.393040 9.212681 9.102569 4.349797 4.349265 2.515759 2.513040 0.000000 7.899881 3.714337 3.344452 3.091800 4.172883 3.304982 2.813886 3.944432 3.774411 3.584665 3.124369 2.857541 3.782256 5.273894 5.024449 2.948953 6.194024 6.114821 3.893889 4.769028 2.195632 4.950585 5.655204 5.741054 1.092357 2.226676 3.383487 4.103674 4.478698 5.754891 5.326631 7.078949 3.585665 5.123333 5.425828 6.538689 6.670150 0.000000 10.289983 3.702373 5.414110 4.952836 5.780316 5.809075 5.212761 6.504242 6.272868 6.061461 5.583914 5.213774 5.913752 7.760366 7.377722 4.770811 8.637623 8.491800 5.695378 6.685927 3.396084 6.303846 7.198865 7.032762 2.230060 1.091866 2.191335 6.341647 7.034654 8.173699 7.499224 9.375788 5.395938 7.123088 6.485363 7.973683 7.705970 2.635847 0.000000 11.303929 2.498488 7.611006 5.821568 5.515340 7.580716 6.038818 7.854324 7.190446 7.563152 7.476743 6.307141 7.900359 9.082345 7.923929 4.981512 9.629459 9.125522 7.482630 8.917218 3.595782 8.173156 9.491598 9.159107 3.408999 2.237844 1.089142 7.913752 8.401354 9.719932 7.695333 9.794543 6.852331 9.408273 8.129959 10.370540 9.824747 4.394300 2.669295 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2112351 0.1300508 0.1037851</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= 298 299 299 301 302 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 19306 NPrTT= 98507 LenC2= 16366 LenP2D= 50783.</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= 312 RedAO= T EigKep= 4.36D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 294 294 295 296 296 MxSgAt= 40 MxSgA2= 40.</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">-1961.00043393751</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.59084345038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.409590487131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.34367845391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.752835003530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.39950105122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055822597311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.59398202406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194480972841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61234354609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018361522028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61504516275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002701616664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61544543868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400275927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61551633817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070899493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61552035657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004018398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61566524268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144886112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61567312410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007881419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61566947362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003650482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61567368402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004210404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61567379819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61567380145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61567380216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61567380223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.61567380230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</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">-1961.61567380</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.955533803921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.006772938440e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.421964355217e+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=      314406 IEndB=      314406 NGot=   939524096 MDV=   939323987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323987 LenY=   939226202</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">-5.77743089e-01 -2.60400809e+00 -1.08874912e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018856903 -0.037255937 0.021668900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055347305 0.009812870 0.004263783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050155406 0.046851769 -0.025122823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029538768 0.058549923 -0.033644029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065266038 0.041415597 0.012176190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008339207 -0.007110326 -0.000875787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014492992 -0.013983842 0.000415585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003563526 0.007285059 -0.003203162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004751045 0.008992550 -0.003136048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001515598 0.016124366 0.021237584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036290139 -0.041864335 0.019585102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013820943 -0.048853779 0.023766278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008174774 0.009058192 0.010422826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005690505 0.002595304 -0.001871999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006584230 0.003220869 -0.000439783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060542687 -0.026318241 -0.000456463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009706894 0.019315691 -0.012108964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007487908 -0.004764253 0.003769527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005026458 -0.000180973 0.000945408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004008670 0.007563827 0.006595460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009987336 0.010650874 0.009220926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004094776 -0.008177822 -0.005977890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010110727 0.002603484 -0.000571731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007389326 -0.004754899 -0.006870436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019379079 -0.013335944 -0.010408076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026587835 0.001021292 0.002719760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001314954 -0.011101383 -0.009824586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001542471 -0.011861997 -0.007231036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841261 -0.004965158 -0.004601734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000995040 0.000900881 -0.000247672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108584 0.001248764 -0.000407149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363117 -0.001017668 0.000828256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005000172 -0.001598266 0.001207726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000842969 -0.002075179 -0.000184106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001404031 -0.002810147 -0.002618895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003145382 0.000738753 0.000088653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002834491 -0.002102364 -0.002967299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006421710 0.003313628 0.000737641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002524814 -0.004893429 -0.004312831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005164712 -0.002237750 -0.002567106</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065266038</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017933997</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64892576412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64893731265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011548531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64893341556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003897087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64932493421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000391518644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64933064564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005711432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64932626037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004385270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64933131584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005055467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64933149387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64933149498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64933149546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64933149559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64933149557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1961.64933150</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.954034151413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.959983240185e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.369286750338e+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=      314406 IEndB=      314406 NGot=   939524096 MDV=   939323987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323987 LenY=   939226202</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="312">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-100.718543 -88.141533 -18.781809 -18.768254 -18.762348 -14.075523 -14.072880 -10.046888 -10.036392 -10.031181 -9.989666 -9.989309 -9.985237 -9.968853 -9.962161 -9.956946 -9.944176 -9.941441 -9.940642 -9.938022 -9.937844 -9.935040 -9.926549 -9.924455 -9.923594 -9.923028 -9.922468 -9.197525 -7.742723 -7.023390 -7.009545 -7.009108 -5.764512 -5.759626 -5.754606 -0.997630 -0.981127 -0.975486 -0.909311 -0.881681 -0.831717 -0.827526 -0.793235 -0.776632 -0.735598 -0.716926 -0.709459 -0.698206 -0.695265 -0.694014 -0.677122 -0.617163 -0.610152 -0.596294 -0.578885 -0.568382 -0.559970 -0.533678 -0.526960 -0.514939 -0.494312 -0.491699 -0.472016 -0.470650 -0.460457 -0.450739 -0.440172 -0.428413 -0.424103 -0.414741 -0.409827 -0.408496 -0.396325 -0.392874 -0.390867 -0.381538 -0.380109 -0.379048 -0.373885 -0.371037 -0.365940 -0.362428 -0.356141 -0.350064 -0.341380 -0.338942 -0.331875 -0.329358 -0.324006 -0.317660 -0.284999 -0.282903 -0.272412 -0.262860 -0.252714 -0.251017 -0.245376 -0.238725 -0.233637 -0.231086 -0.223454 -0.214830 -0.122048 -0.082749 -0.075965 -0.068675 -0.059365 -0.053028 -0.035025 -0.032058 -0.023867 -0.015617 0.018831 0.031685 0.055437 0.057909 0.076041 0.078877 0.084868 0.097515 0.108787 0.111493 0.114490 0.118394 0.122219 0.126130 0.126875 0.129729 0.131495 0.137262 0.146663 0.151268 0.155368 0.160159 0.173579 0.182916 0.186468 0.197990 0.205209 0.210820 0.212595 0.227086 0.230689 0.235192 0.244289 0.248735 0.252874 0.258445 0.260977 0.264055 0.266554 0.273614 0.274861 0.281626 0.287473 0.289562 0.292828 0.303456 0.310429 0.315165 0.322932 0.332214 0.334062 0.335559 0.341630 0.346529 0.346829 0.350873 0.353094 0.358652 0.365591 0.368287 0.372428 0.375814 0.380915 0.382680 0.387418 0.390662 0.395606 0.397944 0.411013 0.416102 0.416624 0.422719 0.431011 0.432538 0.438107 0.450075 0.450863 0.453926 0.464012 0.468505 0.473444 0.481343 0.489056 0.492951 0.504551 0.510689 0.515306 0.518398 0.523105 0.537967 0.543130 0.554897 0.565630 0.583470 0.589589 0.594377 0.602643 0.603042 0.608062 0.619572 0.622747 0.637367 0.645868 0.648144 0.659858 0.665841 0.675998 0.680633 0.686077 0.689810 0.701756 0.704164 0.727989 0.739095 0.762646 0.765321 0.775008 0.803164 0.821877 0.831389 0.846714 0.868312 0.878535 0.879137 0.892026 0.896678 0.903759 0.909377 0.925953 0.932506 0.937824 0.947917 0.955209 0.965447 0.980074 0.985539 0.987934 1.014167 1.019522 1.039150 1.047415 1.071995 1.081564 1.103932 1.106504 1.125467 1.131602 1.135089 1.150013 1.175734 1.205219 1.218101 1.252895 1.270407 1.293770 1.338286 1.361752 1.384629 1.410380 1.486557 1.519034 1.577530 1.656338 1.708825 1.739507 5.069113 5.097623 5.209881 5.861226 5.894179 5.897073 7.413370 8.805067 22.242929 22.329745 22.346814 22.384574 22.430462 22.503680 22.518068 22.527330 22.543209 22.545158 22.565530 22.609744 22.620328 22.625571 22.643362 22.664248 22.672794 22.712555 22.752700 22.756027 31.515657 31.551303 41.512752 41.545665 41.557884 191.673464 217.708790</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">137.016872 121.095921 29.116488 29.116444 29.116812 22.044664 22.044577 15.956738 15.957039 15.957184 15.955142 15.956061 15.955254 15.956284 15.953311 15.955285 15.953083 15.954338 15.954422 15.953897 15.953193 15.955836 15.954269 15.955788 15.954482 15.955658 15.956223 21.398152 18.392536 20.478992 20.497612 20.497751 17.454744 17.460918 17.470371 2.394319 2.482816 2.601214 2.070247 2.183890 1.730249 1.934832 1.605059 2.244782 1.572605 1.686865 1.872776 2.040345 1.743616 1.716369 1.812965 1.799962 1.778168 1.563996 1.684307 1.541583 1.542269 1.518832 1.598053 1.391280 1.409503 1.543172 1.468522 1.206086 1.383133 1.533819 1.625150 1.687968 1.392434 1.387338 1.410262 1.623622 1.776261 1.283872 1.508463 1.737835 1.793328 1.424566 1.631456 1.552282 1.609270 1.580529 1.868497 1.495939 1.257442 1.608346 1.504965 1.953972 1.420552 1.690683 2.184271 1.790670 2.081307 1.288780 2.042724 1.726908 1.290674 2.049787 1.895339 1.846104 2.288210 1.745297 1.918706 1.744214 1.663744 1.669152 1.925047 1.448584 2.108215 2.223367 2.226331 2.071441 1.722808 2.343441 1.788948 1.839175 1.490861 1.735467 1.515524 1.368697 1.630529 1.526946 1.377976 1.215116 1.271603 1.348883 1.764585 1.254545 1.858550 1.502118 1.580757 1.626229 1.589790 1.356139 1.770977 1.855548 1.805979 1.522558 1.459984 1.395201 1.224724 1.483099 1.198778 1.425004 1.588929 1.605848 1.707928 1.662656 1.417959 1.401589 1.506931 1.684153 1.645514 1.425336 1.426981 1.818559 1.838053 1.584379 1.668269 1.856679 1.907319 1.664982 1.615234 1.744370 2.009064 1.794607 1.799250 2.004888 1.938621 1.761034 1.855716 1.730936 1.993366 1.780331 2.084142 2.128948 2.037952 1.683739 1.842373 1.846497 1.985865 1.829205 2.058462 2.110717 2.109769 2.105467 2.497883 2.260630 2.003625 2.410124 2.190385 2.666440 2.091021 2.218817 2.199938 2.280432 2.659789 2.429463 2.384498 2.141577 2.375622 2.321770 2.065323 2.109804 2.439037 2.586907 2.586565 2.418308 2.570386 2.714321 2.761203 2.479900 2.224740 2.119442 2.429156 2.446831 2.337465 2.251405 2.347182 2.499645 2.671218 2.431921 2.407237 2.755539 2.495143 2.504703 2.489000 2.531208 2.822867 2.606220 2.609487 2.641670 2.764301 2.671935 2.756349 2.661176 2.775044 2.780237 2.855995 2.880197 2.860286 2.842942 2.927639 2.785749 2.906261 2.949838 2.886879 2.940362 2.998927 3.002046 2.921806 3.072951 2.959895 2.886228 3.185023 2.727571 3.023898 2.733652 3.034491 2.731501 3.093109 2.770024 2.790535 3.054285 2.803917 2.884123 2.780754 2.851477 2.790384 3.018143 3.095159 2.994046 4.154576 4.268196 5.104893 5.151001 5.230712 13.836387 13.888313 13.872506 16.518221 16.526667 16.566068 29.791067 34.867896 57.407208 57.407107 57.405471 57.403049 57.404661 57.401311 57.406908 57.406686 57.403388 57.405424 57.406657 57.391612 57.393130 57.394178 57.396232 57.396670 57.400888 57.387954 57.384694 57.381665 80.072715 80.071021 105.845442 105.843022 105.841368 495.279324 561.936761</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.954034151413D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15761.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T01:31:03.000+01:00</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.012961 0.393054 -0.173287 -0.147306 -0.109660 -0.343360 -0.319102 0.287697 0.297759 -0.693446 0.166660 0.182693 0.409984 -0.278383 -0.314232 0.201248 -0.189111 -0.234512 -0.285849 -0.338581 -0.313749 -0.250041 -0.234013 -0.245274 -0.155964 -0.158510 -0.533100 0.291844 0.275680 0.295796 0.271743 0.263224 0.202623 0.285391 0.233069 0.237171 0.236997 0.230806 0.256975 0.284105</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="97">-14.07552 -14.07288 -10.04689 -10.03639 -10.03118 -9.98967 -9.98931 -9.98524 -9.96885 -9.96216 -9.95695 -9.94418 -9.94144 -9.94064 -9.93802 -9.93784 -9.93504 -9.92655 -9.92446 -9.92359 -9.92303 -9.92247 -9.19753 -7.74272 -7.02339 -7.00955 -7.00911 -5.76451 -5.75963 -5.75461 -0.99763 -0.98113 -0.97549 -0.90931 -0.88168 -0.83172 -0.82753 -0.79324 -0.77663 -0.73560 -0.71693 -0.70946 -0.69821 -0.69527 -0.69401 -0.67712 -0.61716 -0.61015 -0.59629 -0.57888 -0.56838 -0.55997 -0.53368 -0.52696 -0.51494 -0.49431 -0.49170 -0.47202 -0.47065 -0.46046 -0.45074 -0.44017 -0.42841 -0.42410 -0.41474 -0.40983 -0.40850 -0.39632 -0.39287 -0.39087 -0.38154 -0.38011 -0.37905 -0.37388 -0.37104 -0.36594 -0.36243 -0.35614 -0.35006 -0.34138 -0.33894 -0.33187 -0.32936 -0.32401 -0.31766 -0.28500 -0.28290 -0.27241 -0.26286 -0.25271 -0.25102 -0.24538 -0.23873 -0.23364 -0.23109 -0.22345 -0.21483</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.12205 -0.08275 -0.07596 -0.06868 -0.05936 -0.05303 -0.03503 -0.03206 -0.02387 -0.01562 0.01883 0.03168 0.05544 0.05791 0.07604 0.07888 0.08487 0.09752 0.10879 0.11149 0.11449 0.11839 0.12222 0.12613 0.12688 0.12973 0.13150 0.13726 0.14666 0.15127 0.15537 0.16016 0.17358 0.18292 0.18647 0.19799 0.20521 0.21082 0.21259 0.22709 0.23069 0.23519 0.24429 0.24873 0.25287 0.25844 0.26098 0.26405 0.26655 0.27361 0.27486 0.28163 0.28747 0.28956 0.29283 0.30346 0.31043 0.31517 0.32293 0.33221 0.33406 0.33556 0.34163 0.34653 0.34683 0.35087 0.35309 0.35865 0.36559 0.36829 0.37243 0.37581 0.38091 0.38268 0.38742 0.39066 0.39561 0.39794 0.41101 0.41610 0.41662 0.42272 0.43101 0.43254 0.43811 0.45007 0.45086 0.45393 0.46401 0.46851 0.47344 0.48134 0.48906 0.49295 0.50455 0.51069 0.51531 0.51840 0.52310 0.53797 0.54313 0.55490 0.56563 0.58347 0.58959 0.59438 0.60264 0.60304 0.60806 0.61957 0.62275 0.63737 0.64587 0.64814 0.65986 0.66584 0.67600 0.68063 0.68608 0.68981 0.70176 0.70416 0.72799 0.73909 0.76265 0.76532 0.77501 0.80316 0.82188 0.83139 0.84671 0.86831 0.87854 0.87914 0.89203 0.89668 0.90376 0.90938 0.92595 0.93251 0.93782 0.94792 0.95521 0.96545 0.98007 0.98554 0.98793 1.01417 1.01952 1.03915 1.04742 1.07199 1.08156 1.10393 1.10650 1.12547 1.13160 1.13509 1.15001 1.17573 1.20522 1.21810 1.25290 1.27041 1.29377 1.33829 1.36175 1.38463 1.41038 1.48656 1.51903 1.57753 1.65634 1.70882 1.73951 5.06911 5.09762 5.20988 5.86123 5.89418 5.89707 7.41337 8.80507 22.24293 22.32974 22.34681 22.38457 22.43046 22.50368 22.51807 22.52733 22.54321 22.54516 22.56553 22.60974 22.62033 22.62557 22.64336 22.66425 22.67279 22.71255 22.75270 22.75603 31.51566 31.55130 41.51275 41.54566 41.55788 191.67346 217.70879</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="312">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                        <matrix cols="312"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.038998 0.339674 -0.206778 -0.176558 -0.193115 -0.322830 -0.322030 0.268006 0.274204 -0.663849 0.127551 0.160849 0.414011 -0.278134 -0.270750 0.244267 -0.120997 -0.258735 -0.362841 -0.335005 -0.220924 -0.214313 -0.221202 -0.241067 -0.208618 -0.137777 -0.506810 0.294187 0.282132 0.295795 0.300714 0.265155 0.257132 0.269925 0.233450 0.233410 0.234319 0.275511 0.258002 0.273038</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">-9.09367673e-01 -9.70659735e-01 -5.09544135e-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">-2.3114 -2.4672 -1.2951</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6203</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.0366 -177.8696 -154.6805</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2558 -4.1141 12.8735</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1743 -11.0074 12.1817 -2.2558 -4.1141 12.8735</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-140.3531 120.8031 -146.0815 -39.7276 26.5733 -95.2905 60.7774 43.2754 -14.2667 -20.2753</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6677.3296 -2392.2193 -4969.3640 -416.0388 673.4056 -398.5850 621.0174 593.6742 521.0775 -1639.7296 -1795.4278 -1279.5236 297.2906 316.5560 -184.1967</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">-1961.6493315</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.101E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.837E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.8730917,-8.1837382,9.05683,-1.6771152,-3.05871,9.5711489</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H13Cl1N2O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9093677 -0.9706597 -0.5095441</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="-1.9719027"
                        y3="-2.58966846"
                        z3="4.55074719">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017478 0.000020667 -0.000028605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000058444 -0.000007409 -0.000002171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000065004 0.000079101 -0.000104639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000031447 0.000007499 0.000013852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000059263 0.000057452 -0.000082027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004564 -0.000063293 0.000009494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026073 -0.000006306 -0.000010693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000023355 0.000007910 -0.000005742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009668 0.000059103 -0.000093542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000087789 0.000064347 0.000023669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000135578 -0.000057305 0.000113861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000055834 -0.000010410 -0.000017442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001931 0.000038386 0.000012817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000035819 -0.000032257 0.000044479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000041542 -0.000053417 0.000069209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000071067 -0.000083965 0.000092056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000093060 0.000002597 -0.000011300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000078351 0.000014503 0.000003641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013640 0.000011801 0.000007894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020067 -0.000013878 -0.000015105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000069645 0.000039453 0.000002289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015263 -0.000009774 -0.000020766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013955 0.000005630 0.000006494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002320 -0.000014022 0.000002303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003743 -0.000047126 0.000016513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015135 0.000006219 0.000017612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000016506 -0.000013689 -0.000028160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009366 -0.000018734 -0.000015612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007596 -0.000018509 -0.000008493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005608 0.000005566 0.000001633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007389 0.000006109 0.000008882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001468 0.000006671 -0.000004220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010189 -0.000005715 -0.000002132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001065 -0.000005187 -0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007325 0.000001012 0.000003476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001492 -0.000002501 -0.000001281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000853 0.000005645 -0.000002255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006944 0.000022543 0.000011258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000005520 -0.000007363 -0.000007309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003011 0.000008647 0.000002050</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="4.40620636"
                        y3="-0.70735477"
                        z3="-2.11643346"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.62474941"
                        y3="2.40508746"
                        z3="-0.911787"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.28881117"
                        y3="2.55400617"
                        z3="-0.13277282"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.52746483"
                        y3="-0.87041082"
                        z3="0.83803652"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.34035169"
                        y3="0.42598772"
                        z3="0.32278601"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.55904939"
                        y3="0.46387518"
                        z3="0.65723023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.69890009"
                        y3="-0.26028702"
                        z3="1.41500395"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.71590107"
                        y3="-0.23847754"
                        z3="1.59754329"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.05129477"
                        y3="2.4212784"
                        z3="0.86865716"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.053402"
                        y3="1.77982195"
                        z3="0.02094724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4048882"
                        y3="1.86251104"
                        z3="0.42649051"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.36314775"
                        y3="-0.29321245"
                        z3="-0.42353981"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.51248427"
                        y3="-0.97759912"
                        z3="2.32997051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.28757072"
                        y3="-0.93015003"
                        z3="2.69690558"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.73786771"
                        y3="-0.2251805"
                        z3="0.09859909"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.91246268"
                        y3="-1.67196387"
                        z3="3.38933003"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.48256897"
                        y3="-1.66286175"
                        z3="3.59029924"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.07513839"
                        y3="-1.59989827"
                        z3="-0.88780658"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.62609425"
                        y3="0.29225659"
                        z3="-0.67687969"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.8577038"
                        y3="-0.15884609"
                        z3="-1.35387977"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.05683037"
                        y3="-2.32472722"
                        z3="-1.59614928"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.59815244"
                        y3="-0.43716348"
                        z3="-1.39565119"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.32139928"
                        y3="-1.74585914"
                        z3="-1.85377048"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.92635515"
                        y3="0.22476376"
                        z3="-2.3238638"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.41328202"
                        y3="0.10137317"
                        z3="-3.66422451"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.71980549"
                        y3="-0.37586837"
                        z3="-3.72685829"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.05096016"
                        y3="3.50090175"
                        z3="0.66663485"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.11450047"
                        y3="2.24207074"
                        z3="1.94644867"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.59685571"
                        y3="-0.98764392"
                        z3="2.19377454"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.37167141"
                        y3="-0.90713138"
                        z3="2.82390999"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.93081355"
                        y3="-2.20551524"
                        z3="4.42654774"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.09193586"
                        y3="-2.04181034"
                        z3="-0.69401971"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.83825642"
                        y3="1.30714099"
                        z3="-0.33289196"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.83087181"
                        y3="-3.33584339"
                        z3="-1.95124247"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.57395549"
                        y3="0.01860751"
                        z3="-1.59466416"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.08125727"
                        y3="-2.30781935"
                        z3="-2.40728697"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.92237164"
                        y3="0.58026207"
                        z3="-2.08120859"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.82500083"
                        y3="0.35758618"
                        z3="-4.54765678"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.33206309"
                        y3="-0.55673315"
                        z3="-4.60927502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">383.74359999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H13ClN2O3S/c21-13-8-9-15-16(11-13)22(14-5-2-1-3-6-14)18(24)12-19(25)23(15)20(26)17-7-4-10-27-17/h1-11H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,3,4,5,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClSO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s21;s25;s2s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213513</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H13ClN2O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.9719"
                        y3="-2.58967"
                        z3="4.55075"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.40621"
                        y3="-0.70736"
                        z3="-2.11643"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.62475"
                        y3="2.40509"
                        z3="-0.91179"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.28881"
                        y3="2.55401"
                        z3="-0.13277"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.52747"
                        y3="-0.87041"
                        z3="0.83804"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.34035"
                        y3="0.42599"
                        z3="0.32279"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.55905"
                        y3="0.46388"
                        z3="0.65723"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6989"
                        y3="-0.26029"
                        z3="1.4150"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7159"
                        y3="-0.23848"
                        z3="1.59754"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0513"
                        y3="2.42128"
                        z3="0.86866"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0534"
                        y3="1.77982"
                        z3="0.02095"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.40489"
                        y3="1.86251"
                        z3="0.42649"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.36315"
                        y3="-0.29321"
                        z3="-0.42354"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.51248"
                        y3="-0.9776"
                        z3="2.32997"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.28757"
                        y3="-0.93015"
                        z3="2.69691"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.73787"
                        y3="-0.22518"
                        z3="0.0986"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.91246"
                        y3="-1.67196"
                        z3="3.38933"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.48257"
                        y3="-1.66286"
                        z3="3.5903"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.07514"
                        y3="-1.5999"
                        z3="-0.88781"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.62609"
                        y3="0.29226"
                        z3="-0.67688"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.8577"
                        y3="-0.15885"
                        z3="-1.35388"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.05683"
                        y3="-2.32473"
                        z3="-1.59615"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.59815"
                        y3="-0.43716"
                        z3="-1.39565"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.3214"
                        y3="-1.74586"
                        z3="-1.85377"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.92636"
                        y3="0.22476"
                        z3="-2.32386"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.41328"
                        y3="0.10137"
                        z3="-3.66423"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.71981"
                        y3="-0.37587"
                        z3="-3.72686"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.05096"
                        y3="3.5009"
                        z3="0.66664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.1145"
                        y3="2.24207"
                        z3="1.94645"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.59686"
                        y3="-0.98764"
                        z3="2.19378"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.37167"
                        y3="-0.90713"
                        z3="2.82391"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.93081"
                        y3="-2.20552"
                        z3="4.42655"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.09194"
                        y3="-2.04181"
                        z3="-0.69402"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.83826"
                        y3="1.30714"
                        z3="-0.33289"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.83087"
                        y3="-3.33584"
                        z3="-1.95124"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.57395"
                        y3="0.01861"
                        z3="-1.59466"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.08126"
                        y3="-2.30782"
                        z3="-2.40729"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.92237"
                        y3="0.58026"
                        z3="-2.08121"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.8250"
                        y3="0.35759"
                        z3="-4.54766"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.33206"
                        y3="-0.55673"
                        z3="-4.60928"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
               </bondArray>
               <formula concise="C20H13ClN2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">383.74359999999973</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/C20H13ClN2O3S/c21-13-8-9-15-16(11-13)22(14-5-2-1-3-6-14)18(24)12-19(25)23(15)20(26)17-7-4-10-27-17/h1-11H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,3,4,5,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClSO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s21;s25;s2s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/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-22951.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=000213513-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=7GB</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">000213513</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="40">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000283 0.000062 0.090138 0.027199</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.074182e-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">2675.0130866187</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">724</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">102</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-1.971903"
                                 y3="-2.589668"
                                 z3="4.550747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.406206"
                                 y3="-0.707355"
                                 z3="-2.116433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.624749"
                                 y3="2.405087"
                                 z3="-0.911787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.288811"
                                 y3="2.554006"
                                 z3="-0.132773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.527465"
                                 y3="-0.870411"
                                 z3="0.838037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.340352"
                                 y3="0.425988"
                                 z3="0.322786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.559049"
                                 y3="0.463875"
                                 z3="0.65723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6989"
                                 y3="-0.260287"
                                 z3="1.415004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.715901"
                                 y3="-0.238478"
                                 z3="1.597543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.051295"
                                 y3="2.421278"
                                 z3="0.868657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.053402"
                                 y3="1.779822"
                                 z3="0.020947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.404888"
                                 y3="1.862511"
                                 z3="0.426491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.363148"
                                 y3="-0.293212"
                                 z3="-0.42354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.512484"
                                 y3="-0.977599"
                                 z3="2.329971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.287571"
                                 y3="-0.93015"
                                 z3="2.696906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.737868"
                                 y3="-0.225181"
                                 z3="0.098599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.912463"
                                 y3="-1.671964"
                                 z3="3.38933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.482569"
                                 y3="-1.662862"
                                 z3="3.590299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.075138"
                                 y3="-1.599898"
                                 z3="-0.887807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.626094"
                                 y3="0.292257"
                                 z3="-0.67688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.857704"
                                 y3="-0.158846"
                                 z3="-1.35388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.05683"
                                 y3="-2.324727"
                                 z3="-1.596149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.598152"
                                 y3="-0.437163"
                                 z3="-1.395651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.321399"
                                 y3="-1.745859"
                                 z3="-1.85377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.926355"
                                 y3="0.224764"
                                 z3="-2.323864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.413282"
                                 y3="0.101373"
                                 z3="-3.664225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.719805"
                                 y3="-0.375868"
                                 z3="-3.726858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.05096"
                                 y3="3.500902"
                                 z3="0.666635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.1145"
                                 y3="2.242071"
                                 z3="1.946449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.596856"
                                 y3="-0.987644"
                                 z3="2.193775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.371671"
                                 y3="-0.907131"
                                 z3="2.82391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.930814"
                                 y3="-2.205515"
                                 z3="4.426548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.091936"
                                 y3="-2.04181"
                                 z3="-0.69402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.838256"
                                 y3="1.307141"
                                 z3="-0.332892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.830872"
                                 y3="-3.335843"
                                 z3="-1.951242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.573955"
                                 y3="0.018608"
                                 z3="-1.594664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.081257"
                                 y3="-2.307819"
                                 z3="-2.407287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.922372"
                                 y3="0.580262"
                                 z3="-2.081209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.825001"
                                 y3="0.357586"
                                 z3="-4.547657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.332063"
                                 y3="-0.556733"
                                 z3="-4.609275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                        </bondArray>
                        <formula concise="C20H13ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">383.74359999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13ClN2O3S/c21-13-8-9-15-16(11-13)22(14-5-2-1-3-6-14)18(24)12-19(25)23(15)20(26)17-7-4-10-27-17/h1-11H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,3,4,5,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClSO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s21;s25;s2s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 9.416723 0.000000 7.409951 6.892814 0.000000 8.157599 4.365174 3.993118 0.000000 6.854423 3.086692 6.351069 3.768736 0.000000 5.231510 6.344855 2.349869 4.231645 5.063771 0.000000 6.078752 4.143825 4.045576 2.350597 2.384884 2.918872 0.000000 4.108459 6.223586 3.657235 4.386602 4.308979 1.440616 2.489371 0.000000 4.633983 5.256597 4.331722 3.642253 2.980114 2.508923 1.445125 1.426695 0.000000 6.539166 6.137129 2.445274 2.454986 4.787474 2.493158 2.479808 2.837618 2.836772 0.000000 6.360438 6.368812 1.259915 3.434149 5.354971 1.416444 2.993572 2.496219 3.112816 1.533112 0.000000 6.945078 4.698785 3.356200 1.253898 3.484762 3.100112 1.425899 3.147913 2.502043 1.529688 2.492889 0.000000 5.492751 6.990104 2.839795 5.461860 6.051781 1.456147 4.138221 2.480131 3.683519 3.855874 2.492082 4.423549 0.000000 2.782387 7.407728 4.686594 5.743447 5.257228 2.455296 3.782886 1.419021 2.459360 4.016617 3.625703 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0.000000 9.693158 2.649801 5.402657 4.301402 4.738790 5.485563 4.419966 5.967834 5.539206 5.613195 5.330627 4.566445 5.785501 7.246117 6.541808 3.790889 7.997371 7.711569 5.545154 6.740529 2.367049 6.331274 7.388955 7.214287 1.431395 0.000000 10.286651 1.781712 6.650007 4.852768 4.595632 6.530527 4.959260 6.780638 6.114864 6.511586 6.440229 5.255425 6.922504 8.026463 6.891134 3.952345 8.589406 8.104125 6.568091 7.981916 2.534037 7.366190 8.638674 8.369367 2.354913 1.392366 0.000000 7.501556 6.665063 2.549554 2.558054 5.587830 3.392503 3.390863 3.907543 3.910460 1.098363 2.144445 2.138952 4.627278 5.026730 5.028462 4.628805 5.924508 5.949669 5.740622 5.061735 5.035280 6.979721 6.432389 7.280005 4.815939 5.991136 6.913216 0.000000 5.794654 6.755953 3.236810 3.193176 4.917319 2.727114 2.761310 2.624072 2.639020 1.105097 2.191522 2.182402 4.135327 3.530966 3.548517 4.199748 4.247154 4.278696 5.161185 4.797387 5.048819 6.485596 6.200892 6.931324 5.144919 6.515515 7.330888 1.802764 0.000000 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6.991389 6.876694 4.922188 9.138586 9.138585 5.014477 2.503006 4.347872 0.000000 7.626386 9.625904 6.032864 9.117492 9.311733 5.377859 7.820947 6.165010 7.343560 7.709686 6.231272 8.215353 3.921991 6.078424 8.277242 8.470865 7.168258 8.206288 3.441907 3.445606 8.291855 2.180948 2.180860 1.095246 7.451682 7.971964 9.106722 8.338458 8.020299 5.393040 9.212681 9.102569 4.349796 4.349265 2.515759 2.513040 0.000000 7.899881 3.714337 3.344452 3.091799 4.172884 3.304983 2.813886 3.944433 3.774411 3.584665 3.124370 2.857542 3.782257 5.273895 5.024450 2.948954 6.194024 6.114821 3.893889 4.769028 2.195632 4.950585 5.655204 5.741054 1.092356 2.226676 3.383486 4.103674 4.478699 5.754892 5.326631 7.078949 3.585665 5.123333 5.425828 6.538688 6.670150 0.000000 10.289983 3.702373 5.414110 4.952836 5.780317 5.809075 5.212761 6.504242 6.272868 6.061461 5.583915 5.213774 5.913753 7.760367 7.377722 4.770811 8.637624 8.491800 5.695378 6.685927 3.396084 6.303846 7.198865 7.032762 2.230060 1.091866 2.191335 6.341648 7.034654 8.173700 7.499224 9.375789 5.395937 7.123088 6.485364 7.973683 7.705970 2.635847 0.000000 11.303929 2.498489 7.611005 5.821567 5.515340 7.580716 6.038818 7.854324 7.190445 7.563152 7.476742 6.307142 7.900359 9.082345 7.923929 4.981512 9.629459 9.125521 7.482629 8.917218 3.595782 8.173156 9.491597 9.159107 3.408999 2.237844 1.089143 7.913752 8.401354 9.719933 7.695333 9.794543 6.852331 9.408272 8.129959 10.370539 9.824747 4.394299 2.669295 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H13ClN2O3S</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="-4.456145"
                                 y3="-2.870587"
                                 z3="-0.87466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.661436"
                                 y3="-0.56492"
                                 z3="-1.352436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.327564"
                                 y3="2.321296"
                                 z3="2.427844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.568771"
                                 y3="-0.427144"
                                 z3="2.475946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.385939"
                                 y3="-2.527847"
                                 z3="-0.647671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.136855"
                                 y3="0.792962"
                                 z3="0.836892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.117622"
                                 y3="-1.058344"
                                 z3="0.737827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.304023"
                                 y3="-0.576244"
                                 z3="0.421314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2131"
                                 y3="-1.494801"
                                 z3="0.381356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.164066"
                                 y3="-0.046339"
                                 z3="2.791123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.45892"
                                 y3="1.131922"
                                 z3="2.033481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.400907"
                                 y3="-0.528056"
                                 z3="2.030783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.759668"
                                 y3="1.829319"
                                 z3="0.025456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.600299"
                                 y3="-1.010914"
                                 z3="0.04138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.443229"
                                 y3="-2.832687"
                                 z3="-0.032066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.240833"
                                 y3="-1.373371"
                                 z3="-0.165299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.786931"
                                 y3="-2.332119"
                                 z3="-0.387568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.724571"
                                 y3="-3.257263"
                                 z3="-0.433245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.557151"
                                 y3="1.810491"
                                 z3="-1.37617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.560186"
                                 y3="2.834509"
                                 z3="0.617699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.096345"
                                 y3="-0.240238"
                                 z3="-0.500803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.166274"
                                 y3="2.792314"
                                 z3="-2.186008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.156916"
                                 y3="3.818738"
                                 z3="-0.200095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.967346"
                                 y3="3.800672"
                                 z3="-1.601126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.895786"
                                 y3="1.131879"
                                 z3="-0.320503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.96022"
                                 y3="1.937808"
                                 z3="-0.836594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.981158"
                                 y3="1.18682"
                                 z3="-1.413123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.493878"
                                 y3="0.317655"
                                 z3="3.773535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.562168"
                                 y3="-0.869073"
                                 z3="2.921245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.436928"
                                 y3="-0.30869"
                                 z3="0.079407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.400594"
                                 y3="-3.524865"
                                 z3="-0.060082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.891928"
                                 y3="-4.285313"
                                 z3="-0.764624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.929278"
                                 y3="1.033314"
                                 z3="-1.824831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.699387"
                                 y3="2.856389"
                                 z3="1.700969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.009108"
                                 y3="2.772656"
                                 z3="-3.269713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.77304"
                                 y3="4.59869"
                                 z3="0.259896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.436343"
                                 y3="4.564742"
                                 z3="-2.230255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.009568"
                                 y3="1.548004"
                                 z3="0.163955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.974709"
                                 y3="3.028214"
                                 z3="-0.782032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.904168"
                                 y3="1.539584"
                                 z3="-1.871208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                        </bondArray>
                        <formula concise="C20H13ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">383.74359999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13ClN2O3S/c21-13-8-9-15-16(11-13)22(14-5-2-1-3-6-14)18(24)12-19(25)23(15)20(26)17-7-4-10-27-17/h1-11H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,3,4,5,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClSO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s21;s25;s2s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2112351 0.1300509 0.1037851</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= 19306 NPrTT= 98507 LenC2= 16366 LenP2D= 50783.</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= 312 RedAO= T EigKep= 4.36D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 294 294 294 294 295 MxSgAt= 40 MxSgA2= 40.</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">-1961.02848102173</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.40769286586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.620788155862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.35308240586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.945389539999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.38758970773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034507301866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.63134781374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243758106015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64384910070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012501286951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64811533064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004266229947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64896037064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000845039996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64905836637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097995731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64906664484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008278473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64928891518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222270333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64929509337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006178189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64928855604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006537323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64929705703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008500987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64929731395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64929731818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64929731933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64929731940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.64929731940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1961.64929732</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.954034408111e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.959984181368e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.369287389319e+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=      314914 IEndB=      314914 NGot=   939524096 MDV=   939323479</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323479 LenY=   939225694</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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523380 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= 760000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 8.07D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 3.70D+02 3.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.43D+00 7.85D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.58D-03 3.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 4.95D-07 4.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 6.00D-11 8.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 1.29D-14 1.14D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 620 with 123 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 267.29 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">306.584 2.596 293.952 3.307 10.320 201.323</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">553.712 -3.775 655.541 10.581 70.203 405.561</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">PT8070.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T02:04:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-100.71854 -88.14152 -18.78181 -18.76825 -18.76233 -14.07552 -14.07287 -10.04689 -10.03639 -10.03117 -9.98966 -9.98931 -9.98523 -9.96885 -9.96216 -9.95694 -9.94417 -9.94144 -9.94064 -9.93802 -9.93784 -9.93504 -9.92654 -9.92446 -9.92360 -9.92303 -9.92248 -9.19752 -7.74272 -7.02339 -7.00954 -7.00910 -5.76450 -5.75962 -5.75460 -0.99763 -0.98112 -0.97548 -0.90931 -0.88168 -0.83172 -0.82752 -0.79324 -0.77663 -0.73560 -0.71693 -0.70946 -0.69820 -0.69526 -0.69401 -0.67712 -0.61716 -0.61015 -0.59629 -0.57888 -0.56838 -0.55997 -0.53368 -0.52696 -0.51494 -0.49431 -0.49170 -0.47202 -0.47065 -0.46046 -0.45074 -0.44017 -0.42841 -0.42410 -0.41474 -0.40983 -0.40849 -0.39632 -0.39287 -0.39087 -0.38154 -0.38011 -0.37904 -0.37388 -0.37103 -0.36594 -0.36243 -0.35614 -0.35006 -0.34138 -0.33894 -0.33187 -0.32936 -0.32400 -0.31766 -0.28500 -0.28290 -0.27241 -0.26286 -0.25271 -0.25102 -0.24537 -0.23873 -0.23363 -0.23108 -0.22345 -0.21483</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.12205 -0.08275 -0.07596 -0.06867 -0.05936 -0.05303 -0.03502 -0.03205 -0.02386 -0.01561 0.01883 0.03169 0.05546 0.05791 0.07603 0.07888 0.08488 0.09754 0.10882 0.11150 0.11450 0.11841 0.12222 0.12613 0.12688 0.12974 0.13150 0.13726 0.14667 0.15127 0.15537 0.16021 0.17360 0.18295 0.18648 0.19800 0.20526 0.21084 0.21263 0.22710 0.23069 0.23522 0.24432 0.24876 0.25289 0.25847 0.26101 0.26404 0.26657 0.27364 0.27487 0.28168 0.28746 0.28959 0.29284 0.30347 0.31046 0.31517 0.32295 0.33223 0.33410 0.33557 0.34164 0.34652 0.34686 0.35086 0.35309 0.35868 0.36562 0.36828 0.37247 0.37580 0.38090 0.38268 0.38744 0.39069 0.39562 0.39794 0.41100 0.41611 0.41661 0.42272 0.43100 0.43250 0.43812 0.45006 0.45087 0.45394 0.46404 0.46852 0.47344 0.48136 0.48904 0.49296 0.50456 0.51070 0.51532 0.51840 0.52311 0.53797 0.54314 0.55491 0.56565 0.58348 0.58962 0.59436 0.60264 0.60305 0.60807 0.61957 0.62271 0.63736 0.64582 0.64814 0.65982 0.66586 0.67599 0.68063 0.68606 0.68979 0.70177 0.70417 0.72798 0.73906 0.76261 0.76530 0.77501 0.80320 0.82184 0.83141 0.84672 0.86835 0.87854 0.87913 0.89204 0.89667 0.90378 0.90937 0.92595 0.93251 0.93783 0.94794 0.95523 0.96546 0.98007 0.98555 0.98794 1.01423 1.01953 1.03918 1.04740 1.07201 1.08157 1.10394 1.10654 1.12549 1.13163 1.13509 1.15007 1.17575 1.20525 1.21813 1.25292 1.27044 1.29379 1.33830 1.36177 1.38465 1.41040 1.48653 1.51904 1.57758 1.65634 1.70889 1.73948 5.06910 5.09763 5.20988 5.86120 5.89417 5.89706 7.41337 8.80508 22.24293 22.32975 22.34682 22.38458 22.43047 22.50369 22.51807 22.52733 22.54321 22.54516 22.56553 22.60974 22.62033 22.62557 22.64337 22.66425 22.67280 22.71256 22.75270 22.75603 31.51567 31.55131 41.51275 41.54567 41.55789 191.67347 217.70879</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.039012 0.339637 -0.206954 -0.176594 -0.193082 -0.323131 -0.322120 0.268122 0.274710 -0.663894 0.127988 0.160812 0.414106 -0.278433 -0.271027 0.244259 -0.120986 -0.258674 -0.362786 -0.335087 -0.220921 -0.214395 -0.221199 -0.241078 -0.208513 -0.137794 -0.506700 0.294191 0.282131 0.295832 0.300785 0.265133 0.257114 0.269988 0.233477 0.233411 0.234321 0.275366 0.257985 0.273011</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl S O O O N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.039012 0.339637 -0.206954 -0.176594 -0.193082 -0.323131 -0.322120 0.268122 0.274710 -0.087572 0.127988 0.160812 0.414106 0.017399 0.029758 0.244259 -0.120986 0.006459 -0.105673 -0.065098 -0.220921 0.019082 0.012212 -0.006757 0.066853 0.120191 -0.233689</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.01747345e-01 7.34574405e-01 -9.98280077e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.06584266e+02 2.59639777e+00 2.93951604e+02 3.30661179e+00 1.03199981e+01 2.01323024e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.1285 -0.0009 0.0008 0.0010 4.4585 5.5489 11.8678 22.0556 38.8024</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">11.7292 22.0398 38.7885 40.6951 44.9500 63.3887 65.3939 90.9012 109.6930 131.6471 150.4364 154.3574 180.9622 203.9802 212.0934 234.4244 265.5224 276.9146 290.1515 335.7907 360.1698 373.1232 399.6053 404.0053 428.6193 444.0047 459.6205 473.9617 478.8414 499.2899 515.0465 546.2928 558.5573 571.2532 592.4114 613.7716 624.9346 633.6577 659.0427 666.9558 685.7807 694.4940 701.4398 719.3765 726.2328 727.5312 754.5287 767.2569 797.7275 822.5333 837.4826 840.5425 851.3926 873.0972 900.8144 915.2615 929.0196 943.6557 956.0057 964.4066 972.0329 978.2557 989.4882 995.3831 998.6703 1026.9607 1067.7799 1084.2518 1086.0534 1091.4576 1097.4710 1131.1473 1174.5373 1183.2359 1193.2555 1196.3546 1212.5166 1232.4080 1249.0403 1261.2092 1275.1483 1289.8995 1294.8567 1321.8676 1344.8307 1370.4426 1384.4002 1393.6803 1437.1673 1442.6690 1450.6984 1475.0440 1480.8997 1519.3984 1573.1812 1585.0879 1595.4046 1598.2598 1603.6714 1616.0180 1636.3572 3023.5437 3132.7379 3139.5074 3141.3212 3153.3337 3167.6871 3173.4854 3174.2308 3180.9584 3185.4741 3195.5404 3197.0370 3234.8035</array>
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               <property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,3,4,5,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClSO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s21;s25;s2s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
