<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229210</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.64086"
                        y3="-1.90568"
                        z3="-2.48937"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.59594"
                        y3="-2.91407"
                        z3="-0.28745"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-1.2251"
                        y3="3.12349"
                        z3="-0.55516"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.90622"
                        y3="4.24939"
                        z3="0.0541"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.86013"
                        y3="3.17177"
                        z3="-1.94424"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.96766"
                        y3="-3.44705"
                        z3="-0.47499"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.25034"
                        y3="3.09269"
                        z3="0.40259"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.09348"
                        y3="-1.88227"
                        z3="0.79675"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.04862"
                        y3="2.03088"
                        z3="0.16708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02635"
                        y3="1.66694"
                        z3="-0.17281"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6207"
                        y3="0.4548"
                        z3="-0.75093"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.10819"
                        y3="1.68106"
                        z3="0.72037"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36944"
                        y3="-0.71239"
                        z3="0.4440"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.28238"
                        y3="-0.73179"
                        z3="-0.45065"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.78355"
                        y3="0.50848"
                        z3="1.03407"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.03614"
                        y3="0.72533"
                        z3="0.45534"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.22427"
                        y3="1.92617"
                        z3="0.73027"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.85216"
                        y3="-3.20368"
                        z3="0.31306"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.94854"
                        y3="0.04952"
                        z3="-0.77322"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.92432"
                        y3="0.26587"
                        z3="1.44687"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.74436"
                        y3="-1.07627"
                        z3="-0.99231"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.71616"
                        y3="-0.86032"
                        z3="1.2204"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.62404"
                        y3="-1.53112"
                        z3="-0.00331"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.79528"
                        y3="-4.22408"
                        z3="0.87868"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.77299"
                        y3="0.43581"
                        z3="-1.44814"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.42912"
                        y3="2.62899"
                        z3="1.17281"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.95588"
                        y3="-1.67376"
                        z3="-0.90932"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.62172"
                        y3="0.53759"
                        z3="1.72545"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.54934"
                        y3="3.89568"
                        z3="0.9751"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.86187"
                        y3="-1.74779"
                        z3="1.46023"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.68139"
                        y3="2.65721"
                        z3="1.4095"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.26444"
                        y3="0.40255"
                        z3="-1.54979"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.99291"
                        y3="0.78685"
                        z3="2.40141"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.40287"
                        y3="-1.21864"
                        z3="1.98867"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.7266"
                        y3="-4.30789"
                        z3="1.97213"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.55331"
                        y3="-5.2223"
                        z3="0.4704"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.84394"
                        y3="-4.02487"
                        z3="0.61741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <formula concise="C15H13Cl2N3O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">373.1497999999998</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/C15H13Cl2N3O3S/c1-10(21)19-12-3-5-13(6-4-12)24(22,23)20-18-9-11-2-7-14(16)15(17)8-11/h2-9,19-20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,14,15,11,12,22,19,17,18,16,13,10,23,21,2,1,9,8,7,6,4,5,3/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,23.1/rA:37ClClSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7;s3;s10;s10;s8;s11s13;s12s13;;s9s16;s6s8;s16;s16;s1s19;s20;s2s21s22;s18;s11;s12;s14;s15;s7;s8;s17;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8355.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=000229210.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">000229210</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 35 32 16 16 16 14 14 14 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="37">34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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="37">3 3 0 0 0 0 2 2 2 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="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 3 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 19 19 20 20 21 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 23 4 5 7 10 18 9 29 13 18 30 17 11 12 14 25 15 26 14 15 27 28 17 19 20 31 24 21 32 22 33 23 23 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7146 1.714 1.4501 1.437 1.7593 1.7058 1.2094 1.3491 1.0305 1.4203 1.4277 1.0241 1.3078 1.4029 1.403 1.3914 1.0978 1.3891 1.0983 1.408 1.4178 1.0974 1.0869 1.4754 1.4049 1.4082 1.0976 1.5002 1.396 1.0935 1.3952 1.0896 1.3996 1.3985 1.091 1.0988 1.1053 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">4 4 4 5 5 7 3 3 9 13 13 18 7 3 3 11 10 10 14 10 10 15 8 8 14 11 11 13 12 12 13 17 17 19 9 9 16 6 6 8 16 16 21 16 16 22 1 1 19 20 20 23 2 2 21 18 18 18 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 3 3 3 3 3 7 7 7 8 8 8 9 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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">5 7 10 7 10 10 9 29 29 18 30 30 17 11 12 12 14 25 25 15 26 26 14 15 15 13 27 27 13 28 28 19 20 20 16 31 31 8 24 24 21 32 32 22 33 33 19 23 23 23 34 34 21 22 22 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">119.9564 100.299 110.3759 108.2891 111.3861 104.8897 114.5177 122.1499 122.5858 126.3029 115.8008 117.8958 121.3159 120.6373 119.7558 119.6051 120.6915 119.9976 119.3108 120.6763 119.7534 119.5695 122.6863 117.1945 120.1192 119.5073 120.0221 120.4706 119.4003 119.7342 120.8655 121.344 118.7777 119.8744 118.6592 125.9841 115.3561 122.0482 124.6519 113.3 119.3169 120.3146 120.3685 120.4653 120.0341 119.4997 119.5205 119.849 120.6304 119.4597 120.5335 120.0068 120.0971 119.6498 120.253 112.816 109.7174 112.7658 106.56 108.0632 106.5472</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">4 4 5 5 10 10 4 4 5 5 7 7 3 29 18 18 30 30 13 13 30 30 7 7 3 3 12 12 3 3 11 11 10 10 25 25 10 10 26 26 8 8 15 15 8 8 14 14 19 19 20 20 17 17 20 20 17 17 19 19 6 6 6 8 8 8 16 16 32 32 16 16 33 33 1 1 19 19 20 20 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 3 3 3 3 3 3 3 3 3 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 7 7 7 7 7 10 10 10 10 10 10 9 9 13 13 13 13 18 18 18 18 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">9 29 9 29 9 29 11 12 11 12 11 12 17 17 14 15 14 15 6 24 6 24 16 31 14 25 14 25 15 26 15 26 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 9 31 9 31 21 32 21 32 22 33 22 33 35 36 37 35 36 37 1 23 1 23 23 34 23 34 2 22 2 22 2 21 2 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">172.8202 -16.8451 -60.6973 109.6374 58.333 -131.3323 174.1678 -5.3412 38.3181 -141.1908 -78.6087 101.8823 174.7875 4.5 -0.5466 179.448 179.7019 -0.3034 0.0303 -179.95 179.7772 -0.2032 178.631 -1.0519 -179.3216 0.6865 0.1881 -179.8038 179.3012 -0.3616 -0.2128 -179.8756 -0.0482 179.9912 179.9438 -0.0168 0.0971 -179.7973 179.7605 -0.1339 179.9259 -0.1137 -0.0686 179.8919 -179.9504 -0.0573 0.0443 179.9375 30.8191 -149.4648 -149.9056 29.8105 179.4827 -0.4715 0.2151 -179.7391 -179.5203 0.8362 -0.234 -179.8775 118.9377 0.3016 -118.2865 -61.0826 -179.7187 61.6933 179.9579 -0.0989 -0.0879 179.8553 0.1325 -179.8528 179.7779 -0.2074 0.0008 179.9413 -179.9422 -0.0017 179.9261 -0.0146 -0.0885 179.9708</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 16653 NPrTT= 83161 LenC2= 13045 LenP2D= 39073.</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= 290 RedAO= T EigKep= 5.10D-04 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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 46 out of a maximum of 191</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="105">0.00009 0.00190 0.00427 0.00679 0.00868 0.00890 0.01386 0.01473 0.01722 0.01854 0.01919 0.01937 0.01982 0.02011 0.02063 0.02074 0.02079 0.02100 0.02104 0.02113 0.02115 0.02118 0.02128 0.02133 0.02142 0.02163 0.02249 0.02970 0.03723 0.04377 0.06294 0.06671 0.07283 0.10456 0.10622 0.12579 0.13031 0.14235 0.15077 0.15812 0.15856 0.15958 0.15992 0.15997 0.16003 0.16016 0.16070 0.16100 0.16458 0.16573 0.17676 0.20283 0.21067 0.22005 0.22158 0.22671 0.23043 0.23306 0.23706 0.23761 0.24639 0.24663 0.24958 0.25002 0.25129 0.25327 0.26498 0.27564 0.29737 0.32191 0.33081 0.33452 0.33856 0.33869 0.33924 0.33939 0.34134 0.34225 0.34441 0.34689 0.34867 0.35165 0.35317 0.36887 0.40414 0.40620 0.41407 0.41804 0.41825 0.43179 0.43835 0.44203 0.44419 0.44724 0.45824 0.45866 0.45966 0.46758 0.48842 0.51312 0.52754 0.58260 0.65790 0.85604 0.98677</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.03461599D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00083933 0.00000080</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000077 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.42336 3.41738 3.07490 3.06837 3.67121 3.52595 2.38727 2.56483 1.97521 2.68037 2.65373 1.93218 2.49493 2.65206 2.65549 2.66334 2.06804 2.65546 2.06762 2.69069 2.69347 2.06146 2.07269 2.77054 2.68909 2.68698 2.09163 2.88272 2.65070 2.06602 2.66144 2.07088 2.67552 2.66528 2.06666 2.08561 2.08506 2.08554 2.13947 1.75353 1.92517 1.93829 1.89810 1.77068 1.97994 1.85273 2.10874 2.24389 2.01493 2.02436 2.11726 2.06889 2.05900 2.15507 2.07067 2.10037 2.11200 2.05374 2.10725 2.12203 2.14300 2.04408 2.09608 2.08587 2.11379 2.08353 2.10491 2.08327 2.09500 2.12064 2.08583 2.07670 2.11321 2.12619 2.04352 2.15240 2.13120 1.99958 2.09668 2.08141 2.10510 2.10564 2.09457 2.08297 2.06990 2.10969 2.10360 2.09266 2.10878 2.08175 2.11927 2.07282 2.09109 1.99265 1.90024 1.90018 1.89921 1.89851 1.86920 -2.97313 -0.61707 -0.68423 1.67183 1.33049 -2.59663 2.72492 -0.39479 0.33286 -2.78685 -1.71133 1.45215 2.71963 0.49048 -0.00429 3.13081 3.14111 -0.00696 0.00316 -3.13585 3.14092 0.00191 3.07914 -0.03693 -3.12154 0.00206 -0.00312 3.12048 3.12059 -0.00212 0.00204 -3.12067 -0.00099 3.14062 -3.12446 0.01715 0.00312 -3.13630 3.12566 -0.01376 3.14091 -0.00070 0.00599 -3.13562 3.14076 -0.00302 -0.00714 3.13227 0.00862 3.12585 -3.13873 -0.02149 3.13356 -0.00726 -0.00231 3.14006 -3.13281 0.00709 0.00318 -3.14011 3.12122 0.99526 -1.03697 -0.02291 -2.14887 2.10208 3.14153 0.00063 -0.00084 3.14144 -0.00236 3.13939 3.14091 -0.00052 0.00004 -3.14066 3.14093 0.00022 -3.14009 0.00064 0.00134 -3.14111</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00007 0.00002 0.00008 0.00003 0.00007 0.00002 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 0.00004 0.00016 0.00014 0.00010 0.00008 -0.00001 -0.00002 0.00006 0.00005 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00002 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00008 -0.00002 -0.00006 0.00004 0.00005 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00109 0.00106 0.00107 0.00110 0.00107 0.00109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">0.00002 0.00002 0.00004 -0.00003 0.00011 -0.00008 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00005 0.00008 -0.00007 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00021 0.00019 0.00022 0.00020 0.00025 0.00022 0.00009 0.00009 0.00009 0.00009 0.00007 0.00007 -0.00003 0.00001 0.00013 0.00010 0.00018 0.00015 -0.00020 -0.00025 -0.00025 -0.00030 -0.00006 0.00002 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00001 -0.00002 0.00007 0.00007 0.00004 0.00004 -0.00012 -0.00019 -0.00013 -0.00020 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00129 0.00130 0.00128 0.00135 0.00135 0.00133 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00002 0.00002 0.00006 -0.00004 0.00008 -0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00005 -0.00003 -0.00004 -0.00003 -0.00002 0.00008 0.00005 -0.00009 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00001 0.00029 0.00021 0.00031 0.00023 0.00032 0.00024 0.00005 0.00006 0.00004 0.00004 0.00003 0.00004 -0.00006 0.00005 0.00029 0.00024 0.00027 0.00023 -0.00021 -0.00027 -0.00019 -0.00025 -0.00004 0.00003 0.00005 0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00003 0.00008 -0.00003 -0.00005 -0.00005 -0.00006 -0.00008 -0.00013 -0.00003 -0.00008 0.00010 0.00012 0.00006 0.00007 -0.00016 -0.00022 -0.00016 -0.00023 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00239 0.00236 0.00235 0.00245 0.00242 0.00241 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.42338 3.41741 3.07495 3.06834 3.67129 3.52588 2.38723 2.56483 1.97523 2.68036 2.65375 1.93218 2.49494 2.65207 2.65549 2.66335 2.06804 2.65546 2.06762 2.69069 2.69348 2.06146 2.07269 2.77054 2.68909 2.68698 2.09164 2.88273 2.65070 2.06603 2.66144 2.07088 2.67552 2.66528 2.06665 2.08561 2.08507 2.08553 2.13952 1.75349 1.92512 1.93826 1.89809 1.77076 1.97999 1.85264 2.10871 2.24388 2.01493 2.02437 2.11728 2.06889 2.05901 2.15507 2.07067 2.10036 2.11201 2.05375 2.10724 2.12203 2.14300 2.04408 2.09608 2.08587 2.11378 2.08353 2.10491 2.08327 2.09500 2.12063 2.08584 2.07670 2.11321 2.12618 2.04353 2.15239 2.13125 1.99954 2.09668 2.08140 2.10511 2.10564 2.09456 2.08298 2.06989 2.10969 2.10360 2.09265 2.10877 2.08177 2.11927 2.07281 2.09110 1.99265 1.90027 1.90013 1.89922 1.89851 1.86922 -2.97284 -0.61686 -0.68392 1.67206 1.33081 -2.59639 2.72497 -0.39473 0.33290 -2.78680 -1.71129 1.45219 2.71957 0.49053 -0.00400 3.13106 3.14139 -0.00674 0.00296 -3.13612 3.14074 0.00166 3.07910 -0.03690 -3.12149 0.00206 -0.00307 3.12047 3.12056 -0.00213 0.00202 -3.12067 -0.00101 3.14065 -3.12443 0.01723 0.00309 -3.13634 3.12562 -0.01382 3.14083 -0.00083 0.00596 -3.13570 3.14086 -0.00290 -0.00708 3.13234 0.00846 3.12563 -3.13889 -0.02172 3.13355 -0.00727 -0.00231 3.14005 -3.13279 0.00710 0.00319 -3.14011 3.12361 0.99762 -1.03462 -0.02046 -2.14645 2.10450 3.14154 0.00064 -0.00084 3.14144 -0.00237 3.13939 3.14092 -0.00051 0.00003 -3.14066 3.14091 0.00022 -3.14008 0.00064 0.00135 -3.14112</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">0.000026 0.000004 0.004813 0.000839</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">-9.829104e-09</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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 3 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 19 19 20 20 21 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 23 4 5 7 10 18 9 29 13 18 30 17 11 12 14 25 15 26 14 15 27 28 17 19 20 31 24 21 32 22 33 23 23 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8116 1.8084 1.6272 1.6237 1.9427 1.8659 1.2633 1.3573 1.0452 1.4184 1.4043 1.0225 1.3203 1.4034 1.4052 1.4094 1.0944 1.4052 1.0941 1.4239 1.4253 1.0909 1.0968 1.4661 1.423 1.4219 1.1068 1.5255 1.4027 1.0933 1.4084 1.0959 1.4158 1.4104 1.0936 1.1037 1.1034 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">4 4 4 5 5 7 3 3 9 13 13 18 7 3 3 11 10 10 14 10 10 15 8 8 14 11 11 13 12 12 13 17 17 19 9 9 16 6 6 8 16 16 21 16 16 22 1 1 19 20 20 23 2 2 21 18 18 18 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 3 3 3 3 3 7 7 7 8 8 8 9 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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">5 7 10 7 10 10 9 29 29 18 30 30 17 11 12 12 14 25 25 15 26 26 14 15 15 13 27 27 13 28 28 19 20 20 16 31 31 8 24 24 21 32 32 22 33 33 19 23 23 23 34 34 21 22 22 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">122.5829 100.4697 110.3038 111.0556 108.7534 101.4525 113.4421 106.1535 120.8218 128.5652 115.4471 115.9874 121.3103 118.5388 117.9719 123.4765 118.6406 120.3423 121.009 117.6709 120.7365 121.5835 122.7851 117.1172 120.0966 119.5114 121.1112 119.3773 120.6027 119.3628 120.0344 121.5035 119.5094 118.9863 121.0779 121.8218 117.085 123.3232 122.1089 114.5678 120.1309 119.2559 120.6131 120.6442 120.0101 119.3456 118.5963 120.8766 120.5271 119.9003 120.8241 119.2756 121.4255 118.7636 119.8109 114.1706 108.8759 108.8721 108.8169 108.7764 107.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">4 4 5 5 10 10 4 4 5 5 7 7 3 29 18 18 30 30 13 13 30 30 7 7 3 3 12 12 3 3 11 11 10 10 25 25 10 10 26 26 8 8 15 15 8 8 14 14 19 19 20 20 17 17 20 20 17 17 19 19 6 6 6 8 8 8 16 16 32 32 16 16 33 33 1 1 19 19 20 20 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 3 3 3 3 3 3 3 3 3 3 3 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">7 7 7 7 7 7 10 10 10 10 10 10 9 9 13 13 13 13 18 18 18 18 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">9 29 9 29 9 29 11 12 11 12 11 12 17 17 14 15 14 15 6 24 6 24 16 31 14 25 14 25 15 26 15 26 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 9 31 9 31 21 32 21 32 22 33 22 33 35 36 37 35 36 37 1 23 1 23 23 34 23 34 2 22 2 22 2 21 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-170.3477 -35.3553 -39.2034 95.789 76.2316 -148.776 156.1265 -22.6198 19.0716 -159.6747 -98.0517 83.202 155.8235 28.1022 -0.246 179.3824 179.9726 -0.399 0.1813 -179.671 179.9617 0.1094 176.4218 -2.1157 -178.8511 0.1178 -0.1786 178.7904 178.7965 -0.1215 0.117 -178.8011 -0.0566 179.9445 -179.0184 0.9827 0.179 -179.6966 179.0873 -0.7883 179.961 -0.0401 0.3432 -179.6579 179.9522 -0.1731 -0.4089 179.4659 0.4938 179.098 -179.8358 -1.2316 179.54 -0.4159 -0.1321 179.9121 -179.4965 0.4065 0.1822 -179.9148 178.8328 57.0244 -59.4138 -1.3129 -123.1213 120.4405 179.9966 0.0362 -0.0481 179.9914 -0.1352 179.8738 179.9611 -0.0298 0.0024 -179.9468 179.9619 0.0127 -179.9141 0.0365 0.077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.640856"
                                 y3="-1.90568"
                                 z3="-2.489368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.59594"
                                 y3="-2.914069"
                                 z3="-0.287453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-1.225101"
                                 y3="3.12349"
                                 z3="-0.55516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.906219"
                                 y3="4.249388"
                                 z3="0.054099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.860126"
                                 y3="3.171767"
                                 z3="-1.944238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.967656"
                                 y3="-3.447048"
                                 z3="-0.474989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.250338"
                                 y3="3.092693"
                                 z3="0.402588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.093476"
                                 y3="-1.88227"
                                 z3="0.796749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.048619"
                                 y3="2.03088"
                                 z3="0.167078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.026346"
                                 y3="1.666937"
                                 z3="-0.172812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.620699"
                                 y3="0.454799"
                                 z3="-0.750927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.108185"
                                 y3="1.68106"
                                 z3="0.720374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.369444"
                                 y3="-0.712392"
                                 z3="0.443997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.282376"
                                 y3="-0.731786"
                                 z3="-0.450648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.783545"
                                 y3="0.508478"
                                 z3="1.034069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.036142"
                                 y3="0.725328"
                                 z3="0.455335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.224274"
                                 y3="1.92617"
                                 z3="0.730268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.852163"
                                 y3="-3.203681"
                                 z3="0.313057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.948544"
                                 y3="0.049516"
                                 z3="-0.773218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.924322"
                                 y3="0.265868"
                                 z3="1.446874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.744357"
                                 y3="-1.07627"
                                 z3="-0.99231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.716155"
                                 y3="-0.860319"
                                 z3="1.220398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.624037"
                                 y3="-1.53112"
                                 z3="-0.003312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.795283"
                                 y3="-4.224081"
                                 z3="0.878678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.772987"
                                 y3="0.435814"
                                 z3="-1.448143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.429118"
                                 y3="2.62899"
                                 z3="1.172814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.955879"
                                 y3="-1.673757"
                                 z3="-0.909316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.621719"
                                 y3="0.537588"
                                 z3="1.725453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.549342"
                                 y3="3.895678"
                                 z3="0.975101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.86187"
                                 y3="-1.747789"
                                 z3="1.460232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.681394"
                                 y3="2.657212"
                                 z3="1.409501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.26444"
                                 y3="0.402547"
                                 z3="-1.549793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.992911"
                                 y3="0.786854"
                                 z3="2.401414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.402865"
                                 y3="-1.218639"
                                 z3="1.98867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.726599"
                                 y3="-4.307888"
                                 z3="1.972132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.553308"
                                 y3="-5.222299"
                                 z3="0.470396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.843937"
                                 y3="-4.02487"
                                 z3="0.61741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H13Cl2N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">373.1497999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13Cl2N3O3S/c1-10(21)19-12-3-5-13(6-4-12)24(22,23)20-18-9-11-2-7-14(16)15(17)8-11/h2-9,19-20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,14,15,11,12,22,19,17,18,16,13,10,23,21,2,1,9,8,7,6,4,5,3/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,23.1/rA:37ClClSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7;s3;s10;s10;s8;s11s13;s12s13;;s9s16;s6s8;s16;s16;s1s19;s20;s2s21s22;s18;s11;s12;s14;s15;s7;s8;s17;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.112496 0.000000 7.260251 9.113198 0.000000 8.667418 10.378543 1.450091 0.000000 6.807090 9.025692 1.437037 2.499786 0.000000 7.078557 8.582215 6.798154 7.787279 7.099936 0.000000 6.696473 8.070490 1.759304 2.471867 2.597494 7.341242 0.000000 8.403511 9.804330 5.925611 6.552317 6.596276 2.309398 6.616218 0.000000 5.410444 6.733294 2.623972 3.696703 3.066364 6.822786 1.349135 6.492332 0.000000 7.088526 8.893706 1.705793 2.595183 2.600487 5.208668 2.747209 4.220183 3.115026 0.000000 6.023122 7.977716 2.704946 3.889537 3.063393 4.137009 3.433637 3.737890 3.232959 1.402870 0.000000 8.289554 9.894075 2.693250 2.912894 3.791587 5.267460 3.656962 3.697831 4.208032 1.402981 2.425089 0.000000 7.692391 9.260697 4.506719 5.187707 5.204521 2.912784 5.251972 1.420307 5.207831 2.800995 2.418323 2.423480 0.000000 6.373310 8.176604 3.998988 5.020793 4.414899 2.800509 4.665757 2.481873 4.371434 2.428295 1.391391 2.806257 1.408007 0.000000 8.565308 10.071494 3.988681 4.298733 4.950737 4.311510 4.832096 2.422407 5.139960 2.426178 2.804816 1.389052 1.417811 2.448703 0.000000 3.994891 4.511043 4.993042 6.083331 5.188826 7.370198 3.656214 7.599183 2.395372 5.187483 4.818135 6.223859 6.564960 5.588436 6.847634 0.000000 5.201522 5.985967 3.870929 4.787016 4.268257 7.568372 2.316155 7.377167 1.307789 4.353220 4.375236 5.338099 6.191417 5.363692 6.180294 1.475378 0.000000 8.104550 9.471596 6.905675 7.707269 7.395539 1.209379 7.515508 1.427696 7.172141 5.224232 4.415424 4.957833 2.541001 3.026176 3.782154 7.931337 7.963198 0.000000 2.692073 4.003437 5.188080 6.472411 5.062184 6.878686 4.233646 7.469045 2.901668 5.265555 4.587236 6.448001 6.479127 5.298774 6.985553 1.404898 2.511348 7.616620 0.000000 4.504439 3.989260 6.220185 7.197462 6.544832 8.060934 4.751803 8.325998 3.608713 6.324304 5.967686 7.210182 7.427098 6.566506 7.722725 1.408232 2.481993 8.590520 2.434699 0.000000 1.714589 2.702349 6.521089 7.834961 6.336659 7.137179 5.615529 8.079727 4.273823 6.441877 5.584466 7.582446 7.266467 6.060823 7.955309 2.417230 3.780552 7.996060 1.395963 2.789864 0.000000 4.001426 2.695464 7.370337 8.445425 7.574137 8.282901 6.019854 8.878821 4.787414 7.334124 6.765455 8.241901 8.124136 7.196412 8.611227 2.433524 3.770175 8.929204 2.815449 1.395202 2.426335 0.000000 2.699521 1.714024 7.495488 8.721342 7.480667 7.843919 6.377589 8.761189 5.049801 7.381321 6.595417 8.404111 8.047741 6.966892 8.713412 2.797021 4.271985 8.645433 2.428671 2.412842 1.399587 1.398544 0.000000 9.374815 10.538193 8.293907 8.990345 8.840412 2.403417 8.900569 2.446083 8.589651 6.593689 5.884345 6.143456 3.814961 4.503103 4.841991 9.274001 9.333906 1.500206 8.997736 9.824154 9.291650 10.094509 9.836337 0.000000 5.103798 7.289180 2.868001 4.252563 2.781931 4.565109 3.395792 4.630194 2.910571 2.170954 1.097764 3.421440 3.411768 2.153263 3.902578 4.268080 3.993771 5.082231 3.801913 5.520391 4.785455 6.239531 5.923195 6.580850 0.000000 9.162933 10.691565 2.843961 2.489264 4.075578 6.312404 3.787699 4.575398 4.628106 2.168876 3.420273 1.098304 3.420463 3.904544 2.154400 6.777779 5.714074 5.910854 7.149496 7.728683 8.359154 8.861321 9.140191 6.994105 4.328333 0.000000 5.820120 7.678220 4.865495 6.001190 5.074529 2.087317 5.413643 2.742892 4.889782 3.421643 2.160598 3.903652 2.180331 1.097400 3.446630 5.704223 5.755119 2.725941 5.200150 6.624994 5.732065 7.050773 6.643529 4.214652 2.477874 5.001933 0.000000 9.591893 10.971157 4.839948 4.893345 5.878360 4.843056 5.658222 2.645231 6.067222 3.408049 3.891713 2.146741 2.184668 3.437914 1.086920 7.764746 7.055932 4.072367 7.986893 8.554897 8.943266 9.455428 9.630794 4.839488 4.989470 2.470156 4.351868 0.000000 7.430731 8.569414 2.467108 2.646344 3.321624 8.269683 1.030514 7.414327 2.092761 3.594323 4.419038 4.283331 6.072336 5.609350 5.500046 4.062690 2.596979 8.379287 4.858575 4.978813 6.228892 6.327876 6.856425 9.721358 4.426209 4.179920 6.391069 6.211253 0.000000 9.376600 10.666790 6.404471 6.832219 7.197666 3.196969 7.119238 1.024072 7.133335 4.729417 4.499534 3.921710 2.081374 3.367122 2.536758 8.336949 8.015252 2.110720 8.319926 9.013998 8.974020 9.622042 9.600591 2.544536 5.472269 4.614280 3.750336 2.313215 7.833600 0.000000 6.077971 6.512557 4.397501 5.041660 4.904559 8.527899 2.667124 8.178094 2.145195 5.064304 5.293966 5.911598 6.992787 6.291619 6.823008 2.183679 1.097606 8.845316 3.411116 2.695328 4.564808 4.068051 4.828253 10.175199 5.003348 6.115159 6.755628 7.611051 2.503627 8.735413 0.000000 2.846969 4.867477 4.535386 5.896190 4.193695 6.584027 3.886552 7.151905 2.660326 4.680342 3.966765 5.971043 6.079386 4.813353 6.577666 2.172614 2.742575 7.340839 1.093480 3.428396 2.165142 3.908925 3.420288 8.783100 3.039309 6.692252 4.746824 7.626576 4.638816 8.029227 3.743633 0.000000 5.594053 4.847323 6.436524 7.231788 6.937180 8.639972 4.828980 8.665381 3.899835 6.605501 6.446715 7.351943 7.764244 7.058311 7.900658 2.169428 2.686791 9.046037 3.422376 1.089623 3.879481 2.151990 3.399122 10.230374 6.136457 7.745285 7.239036 8.644704 4.853589 9.258368 2.490423 4.329820 0.000000 4.861021 2.844731 8.321964 9.330841 8.600493 9.005612 6.903026 9.593830 5.730360 8.257828 7.722450 9.080463 8.921643 8.077761 9.395974 3.425128 4.645088 9.612680 3.906397 2.164115 3.414258 1.090965 2.161529 10.689574 7.258791 9.668185 7.921904 10.180663 7.123219 10.291940 4.771170 4.999868 2.486027 0.000000 9.782121 10.658483 8.594945 9.211969 9.286162 3.134219 9.055494 2.768753 8.763067 6.898600 6.304352 6.328796 4.135778 4.963123 4.996668 9.375184 9.419148 2.176337 9.242929 9.799672 9.538782 10.080498 9.952247 1.098810 7.059181 7.102298 4.787304 4.852885 9.804495 2.614277 10.183690 9.136016 10.107944 10.590079 0.000000 9.322258 10.435971 9.043280 9.843436 9.483164 2.561164 9.603057 3.387292 9.169634 7.366195 6.505480 7.057424 4.662777 5.115678 5.809653 9.642315 9.854124 2.142704 9.252913 10.146117 9.390437 10.271919 9.903174 1.105299 7.070068 7.962407 4.608947 5.895434 10.460845 3.625908 10.738227 9.066518 10.624340 10.837889 1.766745 0.000000 10.203153 11.529243 8.591136 9.180756 9.120965 3.130528 9.372622 2.772546 9.185980 6.898922 6.306784 6.328711 4.138321 4.966877 4.997006 10.072063 10.026148 2.175809 9.789902 10.701277 10.159765 11.040540 10.778802 1.098918 7.062489 7.100259 4.793289 4.851556 10.185138 2.619142 10.860888 9.489182 11.094996 11.672439 1.778712 1.766684 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1994961 0.1025714 0.0759034</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="290">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="290">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9078 -2.3340 7.1559</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4808</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.5871 -174.2266 -158.6533</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">29.5279 -5.3513 3.7789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.9019 -19.7376 -4.1643 29.5279 -5.3513 3.7789</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-347.7567 -55.6494 89.0732 -44.1275 -55.0446 137.8340 -45.8540 -5.2995 90.9499 23.9792</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10360.3789 -5778.9557 -1221.7352 1009.1063 309.6170 962.9258 3.9274 430.8303 9.9955 -2608.7017 -1916.2002 -1143.8793 -143.6943 61.4104 196.3878</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="3.575289"
                                 y3="-2.628257"
                                 z3="-1.622416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.628769"
                                 y3="-2.399585"
                                 z3="-0.423425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-1.129322"
                                 y3="2.946856"
                                 z3="-0.461847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.872078"
                                 y3="4.269684"
                                 z3="0.126462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.570655"
                                 y3="2.861955"
                                 z3="-1.984058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.867107"
                                 y3="-3.504399"
                                 z3="-0.93082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.314356"
                                 y3="2.751637"
                                 z3="0.823393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-4.524938"
                                 y3="-1.944104"
                                 z3="0.697012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.238783"
                                 y3="1.826447"
                                 z3="0.460637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.146813"
                                 y3="1.422843"
                                 z3="-0.110411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.974835"
                                 y3="0.297796"
                                 z3="-0.931538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.066719"
                                 y3="1.474732"
                                 z3="0.950594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.699688"
                                 y3="-0.833146"
                                 z3="0.386263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.759892"
                                 y3="-0.846065"
                                 z3="-0.683303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.848049"
                                 y3="0.33227"
                                 z3="1.193322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.449502"
                                 y3="0.832378"
                                 z3="0.585008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.476274"
                                 y3="1.877103"
                                 z3="0.917946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.587031"
                                 y3="-3.193932"
                                 z3="0.059747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.103679"
                                 y3="-0.267496"
                                 z3="-0.249032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.772584"
                                 y3="0.91836"
                                 z3="1.098647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.060519"
                                 y3="-1.245869"
                                 z3="-0.5569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.729617"
                                 y3="-0.06628"
                                 z3="0.785464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.376423"
                                 y3="-1.151699"
                                 z3="-0.043002">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.604119"
                                 y3="-4.160914"
                                 z3="0.657695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.256489"
                                 y3="0.320332"
                                 z3="-1.756824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.177663"
                                 y3="2.38292"
                                 z3="1.550613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.659966"
                                 y3="-1.742344"
                                 z3="-1.297075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.578506"
                                 y3="0.344145"
                                 z3="2.011433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.602003"
                                 y3="3.721289"
                                 z3="1.087129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.159107"
                                 y3="-1.812625"
                                 z3="1.488202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.819066"
                                 y3="2.691053"
                                 z3="1.585091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.087185"
                                 y3="-0.338746"
                                 z3="-0.645204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.056661"
                                 y3="1.757473"
                                 z3="1.743706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.748637"
                                 y3="-0.001975"
                                 z3="1.177235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.147153"
                                 y3="-3.762099"
                                 z3="1.531834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.084003"
                                 y3="-5.08769"
                                 z3="0.954305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.336715"
                                 y3="-4.43495"
                                 z3="-0.120883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C15H13Cl2N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">373.1497999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13Cl2N3O3S/c1-10(21)19-12-3-5-13(6-4-12)24(22,23)20-18-9-11-2-7-14(16)15(17)8-11/h2-9,19-20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,14,15,11,12,22,19,17,18,16,13,10,23,21,2,1,9,8,7,6,4,5,3/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,23.1/rA:37ClClSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7;s3;s10;s10;s8;s11s13;s12s13;;s9s16;s6s8;s16;s16;s1s19;s20;s2s21s22;s18;s11;s12;s14;s15;s7;s8;s17;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.288406 0.000000 7.386620 9.421990 0.000000 8.961806 10.818777 1.627166 0.000000 6.889271 9.052684 1.623714 2.851264 0.000000 7.525635 10.566053 7.023824 8.095329 7.246128 0.000000 6.749734 8.243874 1.942719 2.751486 2.945709 7.726570 0.000000 8.453489 11.219093 6.065860 6.780439 6.776629 2.348851 6.744236 0.000000 5.444516 6.906002 2.777447 3.969703 3.212924 7.511604 1.357252 6.891547 0.000000 7.172169 9.577044 1.865854 2.869859 2.840048 5.283010 2.948734 4.200445 3.457059 0.000000 6.312128 9.030839 2.820111 4.111669 3.107158 4.247043 3.787019 3.765809 3.821292 1.403409 0.000000 8.220168 10.530943 2.813476 3.149304 4.094742 5.382573 3.616398 3.725472 4.347541 1.405223 2.473826 0.000000 7.757738 10.477898 4.649139 5.426466 5.391015 2.983007 5.399472 1.418390 5.609587 2.783450 2.447600 2.458744 0.000000 6.647756 9.519870 4.134496 5.254981 4.498237 2.890316 4.966346 2.495264 4.943716 2.419094 1.409381 2.854797 1.423851 0.000000 8.473431 10.947175 4.119117 4.532756 5.218847 4.385473 4.828644 2.426186 5.352126 2.404844 2.832870 1.405209 1.425324 2.468659 0.000000 4.106645 4.644380 5.150976 6.351736 5.184683 8.639337 3.683683 8.444708 2.427122 5.670185 5.657661 6.558004 7.343323 6.556094 7.339919 0.000000 5.287678 6.110038 4.006061 5.025839 4.321497 8.521560 2.334018 7.979186 1.320258 4.757815 5.072196 5.557674 6.765401 6.115316 6.516089 1.466107 0.000000 8.353031 11.254271 7.066619 7.942354 7.548655 1.263291 7.743161 1.404291 7.700976 5.224771 4.471955 4.990129 2.543089 3.066437 3.776928 9.004052 8.737402 0.000000 2.771604 4.123407 5.319365 6.744269 5.128792 7.715843 4.248009 7.867771 2.892415 5.517619 5.155257 6.522904 6.856337 5.908029 7.125070 1.423004 2.520869 8.234464 0.000000 4.627763 4.095228 6.432918 7.505202 6.467676 9.915836 4.828299 9.736475 3.703975 7.042328 7.073501 7.860417 8.680707 7.938939 8.641053 1.421888 2.494971 10.275829 2.451069 0.000000 1.811565 2.818650 6.672513 8.129208 6.352855 8.251547 5.649690 8.704591 4.293798 6.771436 6.240893 7.776357 7.828199 6.833289 8.252227 2.448756 3.799732 8.885681 1.402690 2.816339 0.000000 4.123438 2.777446 7.594722 8.776140 7.479187 10.337475 6.104682 10.425447 4.884210 8.065868 7.901849 8.931825 9.468856 8.650844 9.594627 2.459002 3.791903 10.804726 2.829526 1.408371 2.445253 0.000000 2.814046 1.808400 7.700539 9.053226 7.432688 9.579471 6.450674 9.960547 5.122800 7.951849 7.545299 8.897867 9.091839 8.167192 9.424519 2.836192 4.302085 10.171121 2.447372 2.439904 1.415826 1.410403 0.000000 9.581725 12.406234 8.473345 9.235005 9.035226 2.443686 9.101601 2.465851 9.094648 6.612207 5.964684 6.187462 3.843770 4.569039 4.853800 10.339550 10.090497 1.525471 9.581576 11.561550 10.167495 12.051386 11.406956 0.000000 5.662006 8.447082 2.931171 4.418495 2.642319 4.703847 3.877669 4.672445 3.662226 2.172299 1.094361 3.455385 3.448558 2.184755 3.926791 5.281356 4.848861 5.171315 4.650811 6.697841 5.671276 7.444351 7.007110 6.694277 0.000000 8.987900 11.087619 2.926383 2.700488 4.418129 6.425991 3.585944 4.611607 4.582870 2.177934 3.457688 1.094136 3.459956 3.948576 2.186833 6.874292 5.711665 5.942245 7.051147 8.096643 8.366659 9.269501 9.391780 7.036103 4.345608 0.000000 6.306273 9.352851 5.002907 6.228299 5.102620 2.167065 5.791272 2.737739 5.570105 3.419050 2.182931 3.945509 2.177450 1.090879 3.452194 6.891809 6.662408 2.767970 6.040958 8.249947 6.779326 8.805183 8.155066 4.282365 2.536877 5.039358 0.000000 9.408740 11.792354 4.978764 5.127156 6.194045 4.896348 5.580999 2.639442 6.200245 3.402785 3.929673 2.165434 2.190779 3.462016 1.096820 8.168352 7.301753 4.040685 8.031175 9.413065 9.151898 10.388881 10.274185 4.814565 5.023557 2.516212 4.356657 0.000000 7.516567 8.721742 2.448786 2.710110 3.397907 8.732447 1.045238 7.650777 2.094852 3.777955 4.736604 4.304089 6.303859 5.941169 5.594613 4.087319 2.634869 8.706427 4.894293 5.024967 6.271907 6.381935 6.915077 10.041388 4.807137 4.036325 6.795303 6.252769 0.000000 9.307570 11.956290 6.534104 7.046515 7.413648 3.222271 7.157740 1.022466 7.431805 4.700822 4.522013 3.933678 2.074500 3.377262 2.531086 9.050964 8.499313 2.067792 8.583649 10.307692 9.460716 11.050242 10.666715 2.530264 5.505463 4.640324 3.742782 2.294019 7.998465 0.000000 6.257398 6.668027 4.454790 5.160088 4.925265 9.456127 2.618669 8.729706 2.123495 5.398429 5.919678 6.043549 7.506752 6.984382 7.082921 2.202791 1.106844 9.581754 3.492567 2.682406 4.650666 4.088226 4.894641 10.897686 5.779175 6.004739 7.614570 7.772633 2.494939 9.162082 0.000000 2.900216 4.992218 4.601599 6.124448 4.370484 6.749557 3.853592 6.935336 2.575021 4.616918 4.121550 5.691924 5.898834 4.873703 6.249595 2.177353 2.739493 7.293435 1.093293 3.439870 2.173642 3.922800 3.441313 8.686924 3.584722 6.320419 4.993041 7.208016 4.657320 7.696264 3.832695 0.000000 5.723623 4.944605 6.674240 7.545470 6.839795 10.699253 4.932018 10.324935 4.028302 7.445789 7.663519 8.166901 9.231880 8.588789 9.034821 2.186628 2.711934 10.970549 3.447556 1.095861 3.912180 2.167295 3.428973 12.241689 7.360363 8.260300 9.002300 9.741952 4.912397 10.824638 2.429725 4.349577 0.000000 4.980516 2.885310 8.569972 9.678219 8.471594 11.375626 7.007678 11.449715 5.849370 9.100394 8.979741 9.928406 10.511136 9.725545 10.601968 3.454152 4.674532 11.829401 3.923067 2.181279 3.432269 1.093628 2.166521 13.044434 8.531976 10.215603 9.882960 11.363092 7.186927 12.048631 4.781242 5.016357 2.505859 0.000000 10.284005 12.996294 8.611821 9.206567 9.345422 3.365959 9.202268 2.575580 9.323699 6.751541 6.321327 6.103385 3.985120 4.988348 4.707900 10.681830 10.321868 2.218971 10.047966 11.888440 10.718712 12.460891 11.920030 1.103656 7.169387 6.824916 4.923679 4.421753 10.087118 2.185998 11.047130 9.179496 12.491438 13.437472 0.000000 9.363313 12.095995 9.066363 9.927852 9.602143 2.746151 9.519163 3.203262 9.382251 7.221340 6.498214 6.865481 4.510005 5.106333 5.564232 10.392512 10.279468 2.152565 9.577079 11.543214 10.033226 11.923819 11.220837 1.103364 7.158687 7.733028 4.704893 5.556786 10.485534 3.319147 11.106991 8.748533 12.260200 12.881210 1.794720 0.000000 10.186587 13.127758 9.040148 9.785950 9.484920 2.760596 9.837451 3.186817 9.845377 7.202023 6.487068 6.838515 4.492672 5.098046 5.535972 11.136116 10.889902 2.152707 10.320133 12.392003 10.884063 12.864802 12.164844 1.103621 7.148266 7.697848 4.706596 5.520672 10.776332 3.294315 11.726833 9.381678 13.100833 13.876701 1.794474 1.775215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2088185 0.0849662 0.0649142</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= 266 266 266 266 266 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 16653 NPrTT= 83161 LenC2= 12552 LenP2D= 37288.</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= 290 RedAO= T EigKep= 5.95D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 264 264 264 264 264 MxSgAt= 37 MxSgA2= 37.</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">-2285.01048546692</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2284.75629218679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.254193280136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.48253395336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.726241766570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.52101962736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038485674000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.72129054837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200270921016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.74521556139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023925013015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.74998648525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004770923861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75071313358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000726648330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75081470562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101572045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75081695420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002248576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75061236753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000204586665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75061214923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000218306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75061271869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75061324980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000531112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75061332739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75061333227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75061333282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75061333289</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">-2285.75061333295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-2285.75061333</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.279956278160e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.013156940228e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.194934734646e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274404 IEndB=      274404 NGot=   939524096 MDV=    49019583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019583 LenY=    48935042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.53742843e+00 -9.18248327e-01 2.81533589e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">17 17 16 8 8 8 7 7 7 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">-0.005338217 -0.020764593 -0.043314425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029055129 -0.038586417 -0.004497180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036262781 -0.065967448 0.083890131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.090086893 0.140113441 0.074503179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050010779 0.000680308 -0.189774558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052642544 -0.020521509 -0.048159906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030452014 -0.007177472 0.017815583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003394689 -0.001664552 -0.003065019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004516081 -0.001541188 -0.001824834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027611184 -0.058209705 0.013985052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012080016 0.004047657 -0.009912747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003717620 0.018340839 0.009149220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013128929 -0.011020412 0.008816947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007001012 -0.011292437 -0.008314573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002267318 -0.004586525 -0.003446618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005988097 0.013328608 0.004393098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006254407 -0.013223439 -0.003395886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046609546 0.030629267 0.045352664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004717734 0.000384357 -0.003412689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003165678 0.003810963 0.004344543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003345819 0.017199391 0.022772133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003239116 0.000088734 0.006598257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012756254 0.021448846 0.009100413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007153020 -0.019388461 0.001776008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002070319 0.000841486 0.001274043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619270 -0.000703670 -0.001648995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002638610 0.004899856 0.003152282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004816174 -0.000419704 0.003535008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008501491 0.003693795 -0.001629623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000608288 -0.002089200 -0.001062583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003905449 0.006129911 0.004767095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098694 0.000807737 0.000420314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090240 0.002282453 0.003461062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466534 -0.001559058 0.000717019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000409611 0.002704235 0.004660483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001546098 0.003561778 -0.000534468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003794944 0.003722126 -0.000490431</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.189774558</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031456454</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84009920127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84011033557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011134300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84011019223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84011035513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84011035877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84011036347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84011036364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84011036365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84011036370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-2285.84011036</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.277676774890e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.932724388990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.097162111703e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274404 IEndB=      274404 NGot=   939524096 MDV=    49019583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019583 LenY=    48935042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="290">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="290">-100.716820 -100.713136 -88.307503 -18.780721 -18.778484 -18.761915 -14.077000 -14.071994 -14.064106 -10.033997 -9.990790 -9.986960 -9.986476 -9.969484 -9.962667 -9.949607 -9.946104 -9.945541 -9.944875 -9.938287 -9.934832 -9.932947 -9.931850 -9.925368 -9.195737 -9.192058 -7.899010 -7.021816 -7.018209 -7.007778 -7.007049 -7.004028 -7.003370 -5.918936 -5.917030 -5.916157 -0.990176 -0.977441 -0.948543 -0.894229 -0.892446 -0.840705 -0.814771 -0.791928 -0.784755 -0.759128 -0.735479 -0.716009 -0.697855 -0.691884 -0.684948 -0.645334 -0.607017 -0.601324 -0.581318 -0.574065 -0.548611 -0.545505 -0.519814 -0.504075 -0.494862 -0.474602 -0.459605 -0.454636 -0.437912 -0.436616 -0.428634 -0.426661 -0.425312 -0.411084 -0.405989 -0.404604 -0.401820 -0.395762 -0.387478 -0.381760 -0.374810 -0.369891 -0.367267 -0.355872 -0.343862 -0.342115 -0.340745 -0.311914 -0.305181 -0.300990 -0.287861 -0.283221 -0.268276 -0.263764 -0.263474 -0.258883 -0.254745 -0.250800 -0.245020 -0.237810 -0.230300 -0.228012 -0.207212 -0.118867 -0.094393 -0.087643 -0.071011 -0.062799 -0.053590 -0.048354 -0.021995 -0.018015 -0.002314 0.007747 0.009475 0.024259 0.056783 0.072004 0.074863 0.082038 0.088313 0.092076 0.103585 0.107701 0.118658 0.122906 0.128047 0.142066 0.145926 0.148669 0.151317 0.161867 0.170663 0.174227 0.181612 0.198479 0.206668 0.209162 0.218369 0.227641 0.235231 0.243774 0.248110 0.248581 0.254283 0.270410 0.276793 0.281436 0.283357 0.291271 0.301629 0.307723 0.313710 0.315484 0.318442 0.321103 0.331694 0.336529 0.341338 0.347093 0.348352 0.351943 0.364120 0.365526 0.367251 0.370782 0.372721 0.379039 0.384075 0.386867 0.390963 0.400674 0.403362 0.411729 0.413974 0.414986 0.417769 0.437143 0.441474 0.456860 0.465557 0.475437 0.481406 0.489543 0.497112 0.501995 0.508560 0.521622 0.536772 0.543679 0.553635 0.575882 0.588755 0.593112 0.596265 0.603040 0.605152 0.621172 0.624682 0.631720 0.637819 0.647200 0.659814 0.663319 0.672799 0.683175 0.698606 0.706999 0.712473 0.720364 0.731267 0.744852 0.752088 0.759508 0.780402 0.786121 0.803286 0.810261 0.810753 0.833746 0.834424 0.844831 0.880618 0.893633 0.907028 0.918667 0.922113 0.929207 0.941777 0.946589 0.961216 0.971804 0.989020 1.006854 1.025329 1.033147 1.036991 1.039565 1.064679 1.086620 1.103039 1.120307 1.136814 1.164110 1.174956 1.197293 1.202025 1.213800 1.286395 1.318473 1.358081 1.376969 1.405597 1.432169 1.449362 1.472232 1.552132 1.661703 5.060087 5.066567 5.126326 5.847202 5.849168 5.883730 5.888462 5.912288 5.948732 7.386905 8.736288 8.898768 22.233690 22.254433 22.384440 22.480662 22.515696 22.537625 22.543106 22.578705 22.588832 22.596461 22.635074 22.677064 22.687349 22.744931 22.759203 31.361569 31.464682 31.495301 41.424251 41.432121 41.519174 191.628753 217.631479 217.811651</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="290">137.016868 137.016860 121.098015 29.118558 29.118798 29.117273 22.047775 22.044666 22.046566 15.958832 15.957203 15.956292 15.955528 15.953014 15.954648 15.954638 15.954901 15.954623 15.954346 15.954784 15.954834 15.953542 15.954225 15.955058 21.398243 21.398242 18.406621 20.478783 20.478710 20.497700 20.498186 20.497767 20.498171 17.468556 17.475329 17.476306 2.483906 2.454065 2.203765 2.855901 2.104113 1.914008 1.612643 2.074566 2.690684 2.142657 1.778981 1.624469 1.894998 1.838733 2.038316 2.274616 1.690191 1.611581 1.770041 1.726382 1.761794 1.618456 1.288019 1.436924 1.622561 1.575012 1.787263 1.896699 1.615502 1.615205 1.131239 1.619656 1.356441 1.387773 1.553779 2.093272 1.658977 1.676442 1.269282 1.072174 1.379568 1.619977 2.010973 1.863642 1.314177 1.404562 1.540662 1.566958 1.928557 1.672973 2.277344 2.100121 2.520264 1.435169 2.091660 1.742793 2.180201 2.111889 2.111778 1.753435 1.672480 2.385783 1.807873 2.703897 1.878675 2.417353 1.415665 1.528532 2.554426 2.657756 2.032408 2.031526 2.686550 2.950979 2.942760 1.324462 1.443883 1.410708 1.841684 1.754109 1.460788 1.285715 1.249335 1.511003 1.666072 1.367100 1.388980 1.323376 1.566921 0.983334 1.646876 1.243478 1.750172 1.188086 1.737253 1.329193 1.528836 1.138157 1.358967 1.329158 1.816810 1.364678 1.368949 1.362449 1.544425 1.336871 1.425211 1.525045 1.400879 1.588303 1.654251 1.583645 1.424094 1.667345 1.628964 1.863537 1.753852 1.821543 2.118638 2.053932 1.918523 1.811624 1.619000 1.988860 2.145034 1.635728 1.881545 1.899743 2.487089 1.870447 1.916437 2.173850 2.164854 2.247255 1.758768 1.778423 1.955673 2.127655 2.424001 1.974723 2.264060 2.173827 3.094454 1.792587 2.416200 2.421112 2.710873 2.657407 2.077308 2.420973 2.208238 2.544161 2.460546 2.730984 2.735050 2.570308 2.777635 2.915659 2.328744 2.065598 2.898215 2.565659 3.107406 2.586166 2.250250 2.558921 2.440184 2.698703 3.094699 2.705246 2.580666 2.612738 2.654542 2.570275 2.554766 2.741663 3.025778 2.566852 2.607025 3.068547 2.659837 2.442327 2.878235 2.882255 2.888555 2.922989 2.915041 2.930001 2.863333 2.963656 2.981126 2.963320 3.002365 2.910455 3.009156 2.988266 2.645611 3.097137 2.924374 2.863566 3.284809 2.831567 2.981114 3.009596 3.161902 2.675570 3.338837 3.098593 2.824867 2.941803 2.964463 3.692466 3.377809 4.360328 3.783623 3.633223 4.537656 4.949711 13.873582 13.818804 13.881290 16.525003 16.519501 16.515150 16.576844 16.579714 16.512093 29.748390 34.830921 34.909265 57.410131 57.408313 57.405876 57.411430 57.409831 57.406440 57.407129 57.402940 57.386175 57.393772 57.388824 57.398333 57.397690 57.383477 57.383134 80.093809 80.072289 80.047451 105.854248 105.853594 105.846794 495.406874 561.848445 562.044978</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.277676774890D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20375.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 22:06:58 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl Cl S O O O N N N 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="37">0.034013 0.037908 1.165657 -0.580012 -0.498529 -0.203125 -0.663927 -0.472568 0.096052 -0.155471 -0.155821 -0.223213 0.514891 -0.330117 -0.433987 0.467519 -0.358130 0.244874 -0.339663 -0.405798 -0.110678 -0.197378 -0.139524 -0.817578 0.268338 0.282484 0.319892 0.239304 0.338476 0.311824 0.220372 0.282181 0.240146 0.257395 0.246436 0.270498 0.247260</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="290">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="290">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="290">0.74384 1.22400 0.97484 1.00991 1.09295 0.92281 1.80188 1.79040 1.79501 0.22722 0.22831 0.22817 0.91435 0.76579 0.82217 0.92243 0.72351 0.82221 0.74384 1.22401 0.97481 1.00998 1.09295 0.92156 1.79241 1.79293 1.80198 0.22806 0.22805 0.22753 0.79279 0.79865 0.91185 0.74874 0.76677 0.94517 0.74108 1.22731 0.97854 1.00425 1.15026 0.58713 1.79711 1.79739 1.79572 0.20965 0.20856 0.20881 0.69480 0.71036 0.68818 0.47647 0.41032 0.34903 1.13287 0.85888 0.98144 1.01483 1.13011 0.96812 1.15992 0.45356 0.36198 0.47156 1.13289 0.85885 0.98430 1.01480 1.16176 1.23936 0.85126 0.46514 0.49671 0.29628 1.13252 0.85919 0.97435 0.86286 1.08375 1.26586 1.02832 0.33480 0.42499 0.27538 1.15967 0.83066 0.85436 0.87628 0.96924 0.96023 1.00305 0.24791 0.19202 0.40755 1.15917 0.83109 0.82667 0.74342 1.06663 0.99471 1.05370 0.33175 0.15506 0.29312 1.15977 0.83029 0.89036 0.74119 0.92798 1.00183 0.96738 0.00161 0.17687 0.27142 1.17441 0.81391 0.74915 0.58551 0.84892 0.82314 0.91294 0.11487 -0.02442 0.05987 1.17439 0.81399 0.75564 0.56715 0.85337 0.88050 0.87616 0.18804 -0.05312 0.17640 1.17438 0.81406 0.75596 0.53854 0.82560 0.93361 0.85548 0.07918 0.12836 0.10848 1.17443 0.81409 0.76982 0.31110 0.83067 0.84294 0.88699 0.01083 -0.08476 -0.05842 1.17435 0.81406 0.75309 0.56034 0.82340 0.93948 0.86067 0.10892 0.13739 0.14531 1.17434 0.81411 0.74772 0.55768 0.86615 0.88877 0.87278 0.22741 0.08155 0.19049 1.17438 0.81401 0.76174 0.39571 0.90647 0.87105 0.82686 -0.17453 -0.09587 0.02846 1.17435 0.81417 0.76277 0.51870 0.84771 0.90485 0.85073 0.04007 0.21020 0.23404 1.17459 0.81417 0.79655 0.24145 0.81938 0.83753 0.80757 0.09174 0.10258 0.08195 1.17435 0.81398 0.75188 0.55548 0.94164 0.85833 0.82078 0.16901 0.07134 0.17533 1.17438 0.81408 0.75247 0.55288 0.89937 0.88808 0.82634 0.06809 0.20322 0.22139 1.17445 0.81392 0.74159 0.67725 0.91552 0.81890 0.81254 -0.09312 0.06446 0.14243 1.17438 0.81409 0.75500 0.51134 0.94074 0.85953 0.81646 0.17204 0.00712 0.14430 1.17446 0.81396 0.74472 0.65762 0.83930 0.83535 0.86968 -0.06832 0.07511 0.15676 1.17418 0.81432 0.72641 0.72048 0.90302 0.91534 0.92237 0.19258 0.20046 0.20829 0.50573 0.20868 0.50702 0.20977 0.50183 0.17482 0.51359 0.25284 0.48319 0.21304 0.49600 0.19496 0.51223 0.26723 0.50604 0.20041 0.51372 0.25046 0.51056 0.22912 0.51088 0.27401 0.50257 0.23237 0.50251 0.23299</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl Cl S O O O N N N 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="37">-0.009807 -0.002048 0.965027 -0.533265 -0.501346 -0.242000 -0.500961 -0.455325 0.031299 -0.058314 -0.232529 -0.213650 0.502306 -0.317004 -0.420983 0.491728 -0.357600 0.232489 -0.332114 -0.400299 -0.067943 -0.194987 -0.098633 -0.777475 0.285585 0.283216 0.323347 0.233576 0.303775 0.309036 0.220541 0.293552 0.235819 0.260325 0.215110 0.265059 0.264496</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.33044999e+00 -4.03393074e-01 2.77513087e+00</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">-3.3817 -1.0253 7.0537</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8893</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.9974 -175.5591 -161.9995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">32.7602 -7.6929 2.9973</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.1879 -21.3738 -7.8142 32.7602 -7.6929 2.9973</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-365.8539 -13.9519 48.2570 -49.5183 -13.7157 153.2749 -74.3217 11.2961 80.9104 46.0364</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12943.1934 -5542.1028 -957.7685 1024.7101 139.0550 584.4244 -199.6732 212.9947 -148.7709 -3108.7247 -2434.7004 -1067.3491 -176.9572 -10.3398 73.2844</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">-2285.8401104</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.111E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.779E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">21.7005115,-15.8908797,-5.8096318,24.3564317,-5.7194845,2.2284414</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H13Cl2N3O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.33045 -0.4033931 2.7751309</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="3.5752885"
                        y3="-2.62825665"
                        z3="-1.62241552">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001464 -0.000007696 -0.000001397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007356 -0.000005536 0.000002671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003326 -0.000023266 -0.000035693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008160 0.000010543 -0.000000540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010126 -0.000002470 0.000020587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000015058 0.000008295 0.000017011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008350 -0.000016943 -0.000011031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001569 0.000000107 0.000002026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000671 0.000012800 0.000011014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010757 0.000019542 -0.000004680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001142 -0.000007392 -0.000003643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002024 -0.000000512 -0.000000579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000109 -0.000004343 0.000000787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002238 -0.000002944 -0.000002924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000541 -0.000000265 -0.000000476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002853 0.000003789 0.000001377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000727 -0.000006660 -0.000012716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000024921 -0.000017882 -0.000011561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002518 0.000003575 0.000003948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004620 0.000000873 0.000000322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005974 0.000003104 0.000006064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001001 0.000002243 0.000000014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006889 0.000005885 0.000002557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007438 0.000000524 0.000010542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000213 -0.000000939 -0.000000269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001818 0.000001372 -0.000005269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001621 -0.000002665 0.000003234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000870 0.000000959 0.000001010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000942 0.000007715 -0.000002213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004056 0.000003086 -0.000001736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003199 0.000005733 0.000002225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000741 -0.000000653 0.000000373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001580 0.000005157 -0.000000719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000614 0.000004239 0.000002392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003524 0.000002035 0.000002091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002618 0.000001612 0.000002799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004503 -0.000003021 0.000002401</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.62876934"
                        y3="-2.39958537"
                        z3="-0.42342525"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-1.12932162"
                        y3="2.94685633"
                        z3="-0.46184663"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.8720784"
                        y3="4.26968423"
                        z3="0.12646239"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.57065471"
                        y3="2.8619548"
                        z3="-1.98405838"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.86710678"
                        y3="-3.50439907"
                        z3="-0.93081988"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.31435592"
                        y3="2.75163664"
                        z3="0.82339341"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.5249383"
                        y3="-1.94410361"
                        z3="0.69701204"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.23878327"
                        y3="1.8264473"
                        z3="0.46063747"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.14681286"
                        y3="1.42284292"
                        z3="-0.11041078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97483487"
                        y3="0.29779558"
                        z3="-0.93153799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06671901"
                        y3="1.47473212"
                        z3="0.95059449"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.69968794"
                        y3="-0.83314596"
                        z3="0.38626269"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.75989242"
                        y3="-0.84606538"
                        z3="-0.68330284"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.8480493"
                        y3="0.33227"
                        z3="1.19332181"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.44950231"
                        y3="0.83237844"
                        z3="0.58500766"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.47627429"
                        y3="1.87710334"
                        z3="0.91794611"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.58703133"
                        y3="-3.19393212"
                        z3="0.05974676"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.10367891"
                        y3="-0.26749578"
                        z3="-0.24903191"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.77258447"
                        y3="0.91836031"
                        z3="1.098647"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.06051894"
                        y3="-1.24586934"
                        z3="-0.55689993"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.72961668"
                        y3="-0.06627955"
                        z3="0.78546419"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.37642345"
                        y3="-1.15169916"
                        z3="-0.04300228"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.6041187"
                        y3="-4.16091357"
                        z3="0.65769521"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.25648883"
                        y3="0.32033217"
                        z3="-1.75682363"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.17766262"
                        y3="2.38291952"
                        z3="1.55061268"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.65996561"
                        y3="-1.74234363"
                        z3="-1.29707547"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.57850617"
                        y3="0.34414461"
                        z3="2.01143283"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.60200307"
                        y3="3.72128871"
                        z3="1.08712862"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.15910664"
                        y3="-1.81262467"
                        z3="1.48820191"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.81906594"
                        y3="2.69105348"
                        z3="1.58509082"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.0871845"
                        y3="-0.33874639"
                        z3="-0.64520445"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.05666142"
                        y3="1.75747303"
                        z3="1.7437058"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.74863672"
                        y3="-0.00197531"
                        z3="1.17723512"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.14715289"
                        y3="-3.76209868"
                        z3="1.53183362"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.08400328"
                        y3="-5.08769015"
                        z3="0.95430542"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.33671544"
                        y3="-4.43495017"
                        z3="-0.12088312"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">373.1497999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13Cl2N3O3S/c1-10(21)19-12-3-5-13(6-4-12)24(22,23)20-18-9-11-2-7-14(16)15(17)8-11/h2-9,19-20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,14,15,11,12,22,19,17,18,16,13,10,23,21,2,1,9,8,7,6,4,5,3/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,23.1/rA:37ClClSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7;s3;s10;s10;s8;s11s13;s12s13;;s9s16;s6s8;s16;s16;s1s19;s20;s2s21s22;s18;s11;s12;s14;s15;s7;s8;s17;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229210</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H13Cl2N3O3S)]</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="3.57529"
                        y3="-2.62826"
                        z3="-1.62242"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.62877"
                        y3="-2.39959"
                        z3="-0.42343"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-1.12932"
                        y3="2.94686"
                        z3="-0.46185"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.87208"
                        y3="4.26968"
                        z3="0.12646"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.57066"
                        y3="2.86196"
                        z3="-1.98406"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.86711"
                        y3="-3.5044"
                        z3="-0.93082"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.31436"
                        y3="2.75164"
                        z3="0.82339"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.52494"
                        y3="-1.9441"
                        z3="0.69701"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.23878"
                        y3="1.82645"
                        z3="0.46064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.14681"
                        y3="1.42284"
                        z3="-0.11041"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97484"
                        y3="0.2978"
                        z3="-0.93154"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06672"
                        y3="1.47473"
                        z3="0.95059"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.69969"
                        y3="-0.83315"
                        z3="0.38626"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.75989"
                        y3="-0.84607"
                        z3="-0.6833"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.84805"
                        y3="0.33227"
                        z3="1.19332"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.4495"
                        y3="0.83238"
                        z3="0.58501"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.47627"
                        y3="1.8771"
                        z3="0.91795"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.58703"
                        y3="-3.19393"
                        z3="0.05975"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.10368"
                        y3="-0.2675"
                        z3="-0.24903"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.77258"
                        y3="0.91836"
                        z3="1.09865"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.06052"
                        y3="-1.24587"
                        z3="-0.5569"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.72962"
                        y3="-0.06628"
                        z3="0.78546"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.37642"
                        y3="-1.1517"
                        z3="-0.0430"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.60412"
                        y3="-4.16091"
                        z3="0.6577"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.25649"
                        y3="0.32033"
                        z3="-1.75682"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.17766"
                        y3="2.38292"
                        z3="1.55061"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.65997"
                        y3="-1.74234"
                        z3="-1.29707"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.57851"
                        y3="0.34415"
                        z3="2.01143"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6020"
                        y3="3.72129"
                        z3="1.08713"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.15911"
                        y3="-1.81263"
                        z3="1.4882"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.81907"
                        y3="2.69105"
                        z3="1.58509"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.08718"
                        y3="-0.33875"
                        z3="-0.6452"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.05666"
                        y3="1.75747"
                        z3="1.74371"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.74864"
                        y3="-0.00198"
                        z3="1.17724"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.14715"
                        y3="-3.7621"
                        z3="1.53183"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.0840"
                        y3="-5.08769"
                        z3="0.95431"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.33671"
                        y3="-4.43495"
                        z3="-0.12088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <formula concise="C15H13Cl2N3O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">373.1497999999998</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/C15H13Cl2N3O3S/c1-10(21)19-12-3-5-13(6-4-12)24(22,23)20-18-9-11-2-7-14(16)15(17)8-11/h2-9,19-20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,14,15,11,12,22,19,17,18,16,13,10,23,21,2,1,9,8,7,6,4,5,3/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,23.1/rA:37ClClSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7;s3;s10;s10;s8;s11s13;s12s13;;s9s16;s6s8;s16;s16;s1s19;s20;s2s21s22;s18;s11;s12;s14;s15;s7;s8;s17;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10330.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=000229210-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">000229210</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 35 32 16 16 16 14 14 14 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="37">34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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="37">3 3 0 0 0 0 2 2 2 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="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000133 0.000038 0.052147 0.021512</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">-4.681186e-06</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">2272.0454698616</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">99</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="3.575289"
                                 y3="-2.628257"
                                 z3="-1.622416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.628769"
                                 y3="-2.399585"
                                 z3="-0.423425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-1.129322"
                                 y3="2.946856"
                                 z3="-0.461847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.872078"
                                 y3="4.269684"
                                 z3="0.126462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.570655"
                                 y3="2.861955"
                                 z3="-1.984058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.867107"
                                 y3="-3.504399"
                                 z3="-0.93082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.314356"
                                 y3="2.751637"
                                 z3="0.823393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.524938"
                                 y3="-1.944104"
                                 z3="0.697012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.238783"
                                 y3="1.826447"
                                 z3="0.460637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.146813"
                                 y3="1.422843"
                                 z3="-0.110411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.974835"
                                 y3="0.297796"
                                 z3="-0.931538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.066719"
                                 y3="1.474732"
                                 z3="0.950594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.699688"
                                 y3="-0.833146"
                                 z3="0.386263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.759892"
                                 y3="-0.846065"
                                 z3="-0.683303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.848049"
                                 y3="0.33227"
                                 z3="1.193322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.449502"
                                 y3="0.832378"
                                 z3="0.585008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.476274"
                                 y3="1.877103"
                                 z3="0.917946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.587031"
                                 y3="-3.193932"
                                 z3="0.059747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.103679"
                                 y3="-0.267496"
                                 z3="-0.249032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.772584"
                                 y3="0.91836"
                                 z3="1.098647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.060519"
                                 y3="-1.245869"
                                 z3="-0.5569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.729617"
                                 y3="-0.06628"
                                 z3="0.785464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.376423"
                                 y3="-1.151699"
                                 z3="-0.043002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.604119"
                                 y3="-4.160914"
                                 z3="0.657695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.256489"
                                 y3="0.320332"
                                 z3="-1.756824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.177663"
                                 y3="2.38292"
                                 z3="1.550613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.659966"
                                 y3="-1.742344"
                                 z3="-1.297075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.578506"
                                 y3="0.344145"
                                 z3="2.011433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.602003"
                                 y3="3.721289"
                                 z3="1.087129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.159107"
                                 y3="-1.812625"
                                 z3="1.488202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.819066"
                                 y3="2.691053"
                                 z3="1.585091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.087185"
                                 y3="-0.338746"
                                 z3="-0.645204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.056661"
                                 y3="1.757473"
                                 z3="1.743706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.748637"
                                 y3="-0.001975"
                                 z3="1.177235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.147153"
                                 y3="-3.762099"
                                 z3="1.531834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.084003"
                                 y3="-5.08769"
                                 z3="0.954305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.336715"
                                 y3="-4.43495"
                                 z3="-0.120883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C15H13Cl2N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">373.1497999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13Cl2N3O3S/c1-10(21)19-12-3-5-13(6-4-12)24(22,23)20-18-9-11-2-7-14(16)15(17)8-11/h2-9,19-20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,14,15,11,12,22,19,17,18,16,13,10,23,21,2,1,9,8,7,6,4,5,3/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,23.1/rA:37ClClSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7;s3;s10;s10;s8;s11s13;s12s13;;s9s16;s6s8;s16;s16;s1s19;s20;s2s21s22;s18;s11;s12;s14;s15;s7;s8;s17;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.288405 0.000000 7.386621 9.421989 0.000000 8.961806 10.818776 1.627166 0.000000 6.889272 9.052684 1.623713 2.851262 0.000000 7.525635 10.566053 7.023823 8.095329 7.246128 0.000000 6.749735 8.243874 1.942719 2.751486 2.945708 7.726570 0.000000 8.453490 11.219092 6.065860 6.780439 6.776628 2.348851 6.744236 0.000000 5.444516 6.906002 2.777447 3.969702 3.212923 7.511603 1.357252 6.891546 0.000000 7.172170 9.577044 1.865854 2.869859 2.840048 5.283010 2.948735 4.200446 3.457058 0.000000 6.312129 9.030839 2.820110 4.111668 3.107158 4.247044 3.787019 3.765809 3.821291 1.403409 0.000000 8.220168 10.530942 2.813476 3.149304 4.094741 5.382572 3.616398 3.725473 4.347541 1.405223 2.473825 0.000000 7.757738 10.477898 4.649138 5.426466 5.391015 2.983007 5.399472 1.418390 5.609587 2.783450 2.447600 2.458744 0.000000 6.647756 9.519870 4.134495 5.254981 4.498237 2.890316 4.966346 2.495265 4.943715 2.419094 1.409380 2.854796 1.423852 0.000000 8.473432 10.947174 4.119117 4.532756 5.218847 4.385473 4.828644 2.426186 5.352126 2.404844 2.832869 1.405209 1.425324 2.468660 0.000000 4.106646 4.644379 5.150976 6.351736 5.184684 8.639337 3.683683 8.444708 2.427122 5.670185 5.657660 6.558003 7.343323 6.556093 7.339919 0.000000 5.287678 6.110037 4.006061 5.025839 4.321497 8.521560 2.334018 7.979186 1.320258 4.757815 5.072196 5.557674 6.765400 6.115315 6.516088 1.466107 0.000000 8.353031 11.254271 7.066618 7.942354 7.548654 1.263291 7.743161 1.404291 7.700976 5.224771 4.471955 4.990128 2.543089 3.066438 3.776928 9.004051 8.737401 0.000000 2.771605 4.123406 5.319365 6.744268 5.128792 7.715843 4.248009 7.867770 2.892415 5.517620 5.155257 6.522904 6.856337 5.908028 7.125070 1.423004 2.520869 8.234464 0.000000 4.627763 4.095227 6.432918 7.505201 6.467676 9.915836 4.828298 9.736474 3.703975 7.042328 7.073501 7.860416 8.680706 7.938938 8.641052 1.421887 2.494971 10.275829 2.451069 0.000000 1.811565 2.818649 6.672513 8.129208 6.352855 8.251547 5.649690 8.704591 4.293798 6.771436 6.240894 7.776357 7.828200 6.833288 8.252227 2.448756 3.799731 8.885681 1.402690 2.816338 0.000000 4.123438 2.777445 7.594723 8.776140 7.479187 10.337476 6.104682 10.425447 4.884211 8.065868 7.901850 8.931826 9.468856 8.650844 9.594627 2.459002 3.791903 10.804726 2.829527 1.408372 2.445252 0.000000 2.814046 1.808400 7.700539 9.053225 7.432688 9.579471 6.450674 9.960546 5.122799 7.951848 7.545298 8.897866 9.091839 8.167192 9.424518 2.836192 4.302084 10.171120 2.447372 2.439903 1.415826 1.410403 0.000000 9.581726 12.406234 8.473345 9.235005 9.035226 2.443686 9.101602 2.465852 9.094649 6.612208 5.964684 6.187463 3.843771 4.569040 4.853801 10.339550 10.090497 1.525472 9.581576 11.561550 10.167495 12.051387 11.406956 0.000000 5.662007 8.447082 2.931171 4.418495 2.642319 4.703847 3.877669 4.672445 3.662226 2.172299 1.094361 3.455385 3.448558 2.184754 3.926791 5.281356 4.848861 5.171314 4.650811 6.697841 5.671277 7.444352 7.007109 6.694278 0.000000 8.987901 11.087619 2.926383 2.700488 4.418129 6.425992 3.585944 4.611607 4.582871 2.177935 3.457689 1.094137 3.459957 3.948577 2.186833 6.874292 5.711665 5.942245 7.051148 8.096644 8.366660 9.269502 9.391780 7.036104 4.345609 0.000000 6.306274 9.352851 5.002907 6.228299 5.102620 2.167065 5.791273 2.737738 5.570105 3.419050 2.182932 3.945509 2.177450 1.090879 3.452194 6.891809 6.662408 2.767969 6.040958 8.249947 6.779326 8.805184 8.155066 4.282364 2.536878 5.039359 0.000000 9.408741 11.792353 4.978764 5.127156 6.194044 4.896349 5.580999 2.639442 6.200245 3.402784 3.929673 2.165434 2.190779 3.462017 1.096820 8.168352 7.301753 4.040686 8.031175 9.413065 9.151898 10.388881 10.274184 4.814566 5.023557 2.516211 4.356657 0.000000 7.516568 8.721742 2.448787 2.710110 3.397907 8.732447 1.045238 7.650777 2.094853 3.777955 4.736604 4.304089 6.303859 5.941169 5.594613 4.087320 2.634869 8.706427 4.894294 5.024967 6.271907 6.381936 6.915077 10.041389 4.807137 4.036326 6.795304 6.252768 0.000000 9.307571 11.956290 6.534104 7.046515 7.413648 3.222271 7.157741 1.022467 7.431805 4.700822 4.522014 3.933678 2.074501 3.377263 2.531087 9.050964 8.499313 2.067792 8.583649 10.307692 9.460717 11.050243 10.666715 2.530265 5.505463 4.640325 3.742781 2.294019 7.998466 0.000000 6.257398 6.668026 4.454790 5.160088 4.925266 9.456127 2.618669 8.729706 2.123496 5.398429 5.919678 6.043549 7.506752 6.984382 7.082920 2.202791 1.106844 9.581753 3.492567 2.682406 4.650665 4.088226 4.894640 10.897686 5.779175 6.004739 7.614570 7.772633 2.494939 9.162082 0.000000 2.900217 4.992217 4.601599 6.124448 4.370484 6.749558 3.853591 6.935336 2.575021 4.616919 4.121551 5.691924 5.898835 4.873703 6.249595 2.177352 2.739492 7.293436 1.093293 3.439869 2.173641 3.922800 3.441312 8.686925 3.584723 6.320419 4.993042 7.208016 4.657320 7.696265 3.832695 0.000000 5.723624 4.944604 6.674240 7.545469 6.839795 10.699253 4.932017 10.324935 4.028302 7.445788 7.663519 8.166901 9.231880 8.588788 9.034821 2.186628 2.711934 10.970548 3.447556 1.095861 3.912180 2.167296 3.428973 12.241689 7.360363 8.260300 9.002300 9.741951 4.912397 10.824638 2.429725 4.349576 0.000000 4.980516 2.885310 8.569973 9.678219 8.471594 11.375627 7.007678 11.449715 5.849370 9.100394 8.979741 9.928406 10.511136 9.725544 10.601968 3.454153 4.674532 11.829401 3.923067 2.181279 3.432270 1.093628 2.166521 13.044435 8.531977 10.215604 9.882960 11.363092 7.186927 12.048632 4.781242 5.016357 2.505859 0.000000 10.284006 12.996294 8.611821 9.206567 9.345422 3.365960 9.202268 2.575581 9.323699 6.751541 6.321328 6.103385 3.985120 4.988349 4.707900 10.681830 10.321868 2.218972 10.047966 11.888440 10.718712 12.460891 11.920029 1.103657 7.169387 6.824916 4.923678 4.421754 10.087119 2.185998 11.047130 9.179497 12.491438 13.437473 0.000000 9.363314 12.095994 9.066362 9.927851 9.602143 2.746150 9.519163 3.203262 9.382250 7.221340 6.498214 6.865481 4.510005 5.106333 5.564232 10.392511 10.279467 2.152565 9.577078 11.543214 10.033225 11.923818 11.220836 1.103364 7.158686 7.733028 4.704892 5.556787 10.485534 3.319147 11.106990 8.748533 12.260199 12.881210 1.794720 0.000000 10.186587 13.127758 9.040147 9.785950 9.484919 2.760595 9.837451 3.186817 9.845376 7.202022 6.487067 6.838514 4.492672 5.098046 5.535971 11.136116 10.889901 2.152707 10.320132 12.392002 10.884063 12.864801 12.164843 1.103620 7.148266 7.697848 4.706595 5.520672 10.776332 3.294314 11.726832 9.381678 13.100832 13.876700 1.794474 1.775214 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H13Cl2N3O3S</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="3.342231"
                                 y3="2.502664"
                                 z3="1.19484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.33458"
                                 y3="2.058618"
                                 z3="-0.094454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-1.594865"
                                 y3="-2.968814"
                                 z3="0.694664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.406082"
                                 y3="-4.307533"
                                 z3="0.250336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.971978"
                                 y3="-2.777061"
                                 z3="2.181838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.087622"
                                 y3="3.597765"
                                 z3="0.711899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.198955"
                                 y3="-2.937271"
                                 z3="-0.656113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.864611"
                                 y3="1.931766"
                                 z3="-0.750235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.770789"
                                 y3="-2.020362"
                                 z3="-0.409117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.572799"
                                 y3="-1.442521"
                                 z3="0.252526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.328856"
                                 y3="-0.259563"
                                 z3="0.96713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.536461"
                                 y3="-1.548889"
                                 z3="-0.764673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.06609"
                                 y3="0.820591"
                                 z3="-0.376757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.083558"
                                 y3="0.888126"
                                 z3="0.651555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.287265"
                                 y3="-0.402269"
                                 z3="-1.074785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.007491"
                                 y3="-1.124494"
                                 z3="-0.701527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.986118"
                                 y3="-2.156072"
                                 z3="-0.90675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.857611"
                                 y3="3.232312"
                                 z3="-0.220551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.734032"
                                 y3="0.054037"
                                 z3="0.047621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.304776"
                                 y3="-1.303359"
                                 z3="-1.255443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.735734"
                                 y3="1.018052"
                                 z3="0.234189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.307104"
                                 y3="-0.332663"
                                 z3="-1.064128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.025559"
                                 y3="0.831284"
                                 z3="-0.319012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.864367"
                                 y3="4.183161"
                                 z3="-0.86039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.578643"
                                 y3="-0.239561"
                                 z3="1.763626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.702975"
                                 y3="-2.499582"
                                 z3="-1.280029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.927895"
                                 y3="1.828536"
                                 z3="1.18204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.050463"
                                 y3="-0.455473"
                                 z3="-1.860732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.044156"
                                 y3="-3.93587"
                                 z3="-0.84643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.534675"
                                 y3="1.758103"
                                 z3="-1.502759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.273198"
                                 y3="-3.035719"
                                 z3="-1.514129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.737599"
                                 y3="0.196755"
                                 z3="0.474285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.53326"
                                 y3="-2.203983"
                                 z3="-1.836462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.306477"
                                 y3="-0.46819"
                                 z3="-1.487101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.456009"
                                 y3="3.732872"
                                 z3="-1.676023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.3252"
                                 y3="5.061336"
                                 z3="-1.254749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.554728"
                                 y3="4.549312"
                                 z3="-0.081089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C15H13Cl2N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">373.1497999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13Cl2N3O3S/c1-10(21)19-12-3-5-13(6-4-12)24(22,23)20-18-9-11-2-7-14(16)15(17)8-11/h2-9,19-20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,14,15,11,12,22,19,17,18,16,13,10,23,21,2,1,9,8,7,6,4,5,3/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,23.1/rA:37ClClSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7;s3;s10;s10;s8;s11s13;s12s13;;s9s16;s6s8;s16;s16;s1s19;s20;s2s21s22;s18;s11;s12;s14;s15;s7;s8;s17;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2088185 0.0849662 0.0649142</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= 16653 NPrTT= 83161 LenC2= 12552 LenP2D= 37288.</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= 290 RedAO= T EigKep= 5.95D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 264 264 264 264 264 MxSgAt= 37 MxSgA2= 37.</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">-2285.06612779732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2284.07446372586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.991664071455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2284.36719418328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292730457416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2283.07975649339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.287437689890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.61491792311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.535161429722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.52372436594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.091193557167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.75071405083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226989684891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.82759766366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076883612830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.83078126400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003183600338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.83913397169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008352707689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.83978140581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000647434119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.83988639129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104985482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.83989535151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008960222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.83989730399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001952479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84012017825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222874257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84011786121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002317036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84012090834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003047124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84012069160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000216743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84012103031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84012105186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84012105230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84012105250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84012105261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2285.84012105263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-2285.84012105</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.277676522891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.932724221879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.097162108074e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825926.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274876 IEndB=      274876 NGot=   939524096 MDV=    49019111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019111 LenY=    48934570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523432 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=902562406.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 1.06D+03 2.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 3.14D+02 2.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.39D+00 1.73D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.72D-03 3.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 4.70D-07 4.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 5.20D-11 9.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 8.30D-15 1.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 575 with 114 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 283.41 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">376.115 17.684 311.173 0.249 28.215 162.944</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">662.384 109.138 624.297 16.774 102.193 378.388</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">PT3734.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 22:22:51 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-100.71682 -100.71314 -88.30751 -18.78073 -18.77848 -18.76191 -14.07700 -14.07199 -14.06414 -10.03398 -9.99080 -9.98696 -9.98648 -9.96948 -9.96268 -9.94961 -9.94610 -9.94555 -9.94488 -9.93828 -9.93483 -9.93294 -9.93186 -9.92536 -9.19573 -9.19206 -7.89901 -7.02181 -7.01822 -7.00777 -7.00704 -7.00403 -7.00338 -5.91894 -5.91703 -5.91616 -0.99018 -0.97744 -0.94855 -0.89423 -0.89244 -0.84071 -0.81477 -0.79193 -0.78476 -0.75913 -0.73548 -0.71601 -0.69785 -0.69188 -0.68495 -0.64533 -0.60702 -0.60132 -0.58132 -0.57407 -0.54861 -0.54550 -0.51981 -0.50408 -0.49486 -0.47461 -0.45960 -0.45463 -0.43791 -0.43662 -0.42863 -0.42666 -0.42531 -0.41108 -0.40599 -0.40460 -0.40182 -0.39576 -0.38748 -0.38176 -0.37481 -0.36989 -0.36726 -0.35587 -0.34386 -0.34211 -0.34075 -0.31191 -0.30518 -0.30099 -0.28786 -0.28322 -0.26828 -0.26376 -0.26348 -0.25888 -0.25475 -0.25080 -0.24503 -0.23781 -0.23030 -0.22801 -0.20721</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.11887 -0.09439 -0.08765 -0.07101 -0.06280 -0.05359 -0.04835 -0.02200 -0.01802 -0.00231 0.00774 0.00947 0.02426 0.05678 0.07200 0.07486 0.08204 0.08830 0.09208 0.10359 0.10770 0.11864 0.12290 0.12804 0.14207 0.14591 0.14868 0.15132 0.16186 0.17071 0.17423 0.18162 0.19848 0.20666 0.20917 0.21836 0.22764 0.23522 0.24378 0.24811 0.24857 0.25430 0.27044 0.27683 0.28144 0.28338 0.29121 0.30161 0.30774 0.31372 0.31549 0.31844 0.32111 0.33170 0.33653 0.34134 0.34710 0.34836 0.35195 0.36409 0.36552 0.36724 0.37078 0.37272 0.37903 0.38407 0.38688 0.39094 0.40065 0.40336 0.41173 0.41398 0.41498 0.41777 0.43715 0.44147 0.45687 0.46555 0.47545 0.48141 0.48953 0.49711 0.50200 0.50856 0.52160 0.53675 0.54369 0.55363 0.57590 0.58876 0.59311 0.59626 0.60305 0.60515 0.62117 0.62468 0.63172 0.63783 0.64719 0.65980 0.66332 0.67279 0.68317 0.69860 0.70701 0.71247 0.72037 0.73125 0.74483 0.75208 0.75951 0.78038 0.78611 0.80329 0.81026 0.81078 0.83376 0.83442 0.84480 0.88063 0.89363 0.90703 0.91867 0.92211 0.92922 0.94178 0.94661 0.96122 0.97180 0.98900 1.00684 1.02532 1.03313 1.03699 1.03957 1.06468 1.08661 1.10309 1.12031 1.13681 1.16410 1.17494 1.19732 1.20203 1.21379 1.28639 1.31847 1.35807 1.37697 1.40559 1.43217 1.44934 1.47223 1.55214 1.66173 5.06010 5.06657 5.12630 5.84719 5.84913 5.88370 5.88845 5.91228 5.94872 7.38689 8.73628 8.89876 22.23369 22.25443 22.38445 22.48066 22.51569 22.53762 22.54310 22.57870 22.58883 22.59646 22.63508 22.67707 22.68735 22.74493 22.75921 31.36156 31.46469 31.49528 41.42425 41.43212 41.51918 191.62875 217.63148 217.81165</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl Cl S O O O N N N 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="37">-0.009812 -0.002063 0.965027 -0.533302 -0.501304 -0.242086 -0.500911 -0.455378 0.031245 -0.058204 -0.232585 -0.213690 0.502257 -0.317083 -0.420940 0.491836 -0.357681 0.232720 -0.332175 -0.400339 -0.067945 -0.195033 -0.098576 -0.777519 0.285637 0.283211 0.323362 0.233551 0.303781 0.309026 0.220537 0.293624 0.235806 0.260332 0.215111 0.265057 0.264505</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl S O O O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.009812 -0.002063 0.965027 -0.533302 -0.501304 -0.242086 -0.197129 -0.146351 0.031245 -0.058204 0.053052 0.069521 0.502257 0.006279 -0.187389 0.491836 -0.137144 0.232720 -0.038551 -0.164533 -0.067945 0.065299 -0.098576 -0.032847</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.42778059e+00 2.17720080e-01 -2.74741536e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.76115329e+02 1.76843829e+01 3.11172654e+02 2.48667978e-01 2.82152128e+01 1.62943579e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.6330 -0.0020 -0.0015 0.0013 2.9784 4.1788 6.7476 14.6653 24.1748</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">6.4521 14.6494 24.1578 37.6546 41.5771 55.7963 70.6500 75.9795 90.9394 101.3857 132.6202 147.8507 157.4989 169.1571 185.3597 189.1572 203.5004 213.9745 230.6443 265.4600 297.3993 308.2605 329.3343 345.2776 362.8702 378.7879 392.3186 413.1465 416.6930 423.0454 443.8973 445.9172 497.6365 513.5602 529.5906 549.2616 579.3656 597.0791 618.3267 651.6467 659.0830 672.8215 687.0818 704.1457 728.9919 746.5697 810.3476 816.8538 825.3982 830.8127 873.7362 898.9224 907.0276 923.3092 929.8065 954.5160 955.9019 959.6713 985.7190 995.1929 1001.4322 1004.2406 1040.8055 1041.9401 1056.0190 1114.6786 1123.5404 1146.5442 1184.7156 1214.3301 1223.1441 1251.9537 1265.5544 1278.6002 1297.3467 1357.4069 1371.6296 1391.6529 1393.2224 1395.3836 1409.2334 1449.1267 1459.4149 1470.0855 1476.8905 1502.2421 1545.9212 1573.7110 1593.6929 1594.6849 1600.8321 1633.7051 2998.5125 3005.4647 3100.1246 3101.8608 3128.0729 3138.5074 3163.7962 3168.2591 3173.1866 3176.4611 3198.4250 3233.2105 3533.3079</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">8.7750 9.0416 6.1333 11.2373 4.3685 1.7101 2.3627 4.3224 8.4626 7.1314 5.9043 5.7047 9.7670 7.7000 12.2363 6.5244 5.2500 7.2460 6.9564 5.2655 10.3606 6.1524 7.4515 6.0488 5.0561 4.9470 7.1505 4.4097 4.2646 8.7745 3.3624 6.2229 2.8901 5.9500 3.0224 4.2536 4.8469 3.0972 6.9903 1.1973 7.1337 4.9628 3.8921 3.3700 3.2515 2.6116 10.6820 1.3402 5.4374 1.4256 1.4244 1.6283 3.1442 1.5843 6.2095 1.4043 9.6958 1.4576 4.3351 1.7046 4.8656 1.3408 1.6444 4.9010 2.5464 2.1528 1.3100 1.4501 1.1270 3.3666 1.8232 1.2972 1.9017 1.2917 1.4095 4.0947 4.0243 1.2264 2.1971 3.3803 4.7591 1.0446 3.0904 1.1679 2.0505 2.2438 8.1759 6.2525 6.6612 6.7713 5.7223 4.9508 1.0364 1.0878 1.0990 1.0998 1.0901 1.0898 1.0915 1.0955 1.0948 1.0931 1.0954 1.0744 1.0767</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0002 0.0011 0.0021 0.0094 0.0044 0.0031 0.0069 0.0147 0.0412 0.0432 0.0612 0.0735 0.1427 0.1298 0.2477 0.1375 0.1281 0.1955 0.2180 0.2186 0.5399 0.3445 0.4762 0.4249 0.3923 0.4182 0.6484 0.4435 0.4363 0.9252 0.3904 0.7290 0.4217 0.9246 0.4994 0.7561 0.9586 0.6505 1.5746 0.2996 1.8258 1.3237 1.0826 0.9845 1.0181 0.8576 4.1328 0.5269 2.1826 0.5798 0.6407 0.7752 1.5240 0.7958 3.1629 0.7538 5.2199 0.7909 2.4818 0.9947 2.8749 0.7967 1.0496 3.1349 1.6731 1.5760 0.9743 1.1232 0.9320 2.9249 1.6071 1.1979 1.7945 1.2441 1.3978 4.4452 4.4608 1.3994 2.5126 3.8778 5.5685 1.2924 3.8781 1.4871 2.6352 2.9835 11.5122 9.1234 9.9680 10.1455 8.6400 7.7852 5.4900 5.7892 6.2230 6.2343 6.2847 6.3245 6.4372 6.4790 6.4949 6.4983 6.6021 6.6175 7.9196</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.2694 0.5818 4.1672 1.6202 2.2692 0.3440 0.4796 5.5405 0.1418 3.0308 4.6431 2.8960 1.9031 1.4983 1.6462 4.9010 23.8502 5.6084 9.6444 5.4510 25.2250 31.0669 1.7595 53.7701 4.3608 13.4782 18.0700 4.4428 4.0297 7.6850 8.3949 84.2153 99.4051 18.0642 82.8838 58.1545 8.4862 1.6667 2.8129 55.7126 13.3444 14.6331 116.5286 2.8913 2.6202 282.5343 97.1179 27.1527 27.3325 32.7132 48.1889 8.7244 54.7257 47.4689 4.4130 2.6554 57.7821 4.2790 6.6187 14.3962 31.0449 0.9292 16.6279 18.9895 48.0899 42.5043 8.8229 5.9738 40.3518 77.2238 27.8895 7.9672 66.0203 14.5652 54.1857 43.0396 245.7134 43.6471 21.9942 15.6820 15.8310 15.8747 56.9654 14.4563 38.6324 430.3386 15.5582 2.0494 4.0840 102.6174 33.5188 101.5881 9.9547 44.7805 9.8299 12.1876 15.1420 7.9416 2.9304 6.0570 3.4830 2.9605 10.4413 1.1937 17.3842</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">17 17 16 8 8 8 7 7 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11655">0.18 -0.07 0.11 0.14 -0.09 0.02 0.03 0.09 0.00 0.06 0.05 0.04 0.06 0.13 -0.02 -0.20 0.00 -0.07 0.00 0.10 -0.03 -0.19 -0.06 0.00 0.02 0.07 -0.03 -0.04 0.04 0.00 -0.06 0.07 -0.04 -0.07 -0.01 0.03 -0.14 -0.02 0.00 -0.11 0.04 -0.04 -0.12 -0.05 0.03 0.04 0.02 -0.03 0.01 0.05 -0.05 -0.22 -0.05 -0.03 0.09 0.00 0.02 0.03 0.01 -0.07 0.12 -0.04 0.04 0.06 -0.03 -0.05 0.10 -0.05 0.00 -0.28 -0.10 -0.01 -0.03 0.12 -0.06 -0.06 -0.03 0.06 -0.12 0.05 -0.07 -0.15 -0.09 0.06 -0.03 0.10 -0.05 -0.21 -0.10 0.03 -0.02 0.06 -0.08 0.10 0.00 0.05 -0.01 0.02 -0.11 0.04 -0.04 -0.08 -0.28 -0.13 0.00 -0.34 -0.07 -0.03 -0.28 -0.13 0.00 0.04 -0.15 0.29 -0.09 0.08 -0.08 0.01 -0.01 0.05 0.00 -0.02 0.08 0.03 0.01 0.04 0.12 0.04 -0.13 -0.02 -0.02 0.03 0.05 -0.01 -0.05 -0.02 -0.02 0.01 0.01 -0.02 0.04 0.03 0.00 0.00 -0.01 -0.03 0.05 0.03 -0.01 -0.02 0.05 0.01 -0.03 0.00 -0.03 0.03 -0.05 0.04 -0.06 -0.04 0.03 -0.06 0.10 0.01 -0.11 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000021213 -0.000023934 -0.000000382</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">0.000005213 0.000005466 -0.000008800</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">-0.000006901 -0.000011099 0.000001464</array>
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                        id="a2"
                        x3="6.628769"
                        y3="-2.399585"
                        z3="-0.423425"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-1.129322"
                        y3="2.946856"
                        z3="-0.461847"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.872078"
                        y3="4.269684"
                        z3="0.126462"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.570655"
                        y3="2.861955"
                        z3="-1.984058"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.867107"
                        y3="-3.504399"
                        z3="-0.93082"/>
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                        x3="0.314356"
                        y3="2.751637"
                        z3="0.823393"/>
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                        x3="-4.524938"
                        y3="-1.944104"
                        z3="0.697012"/>
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                        id="a9"
                        x3="1.238783"
                        y3="1.826447"
                        z3="0.460637"/>
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                        x3="-2.146813"
                        y3="1.422843"
                        z3="-0.110411"/>
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                        x3="-1.974835"
                        y3="0.297796"
                        z3="-0.931538"/>
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                        x3="-3.066719"
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                        z3="0.950594"/>
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                        x3="-3.699688"
                        y3="-0.833146"
                        z3="0.386263"/>
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                        id="a14"
                        x3="-2.759892"
                        y3="-0.846065"
                        z3="-0.683303"/>
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                        id="a15"
                        x3="-3.848049"
                        y3="0.33227"
                        z3="1.193322"/>
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                        id="a16"
                        x3="3.449502"
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                        z3="0.585008"/>
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                        z3="-0.249032"/>
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                        z3="1.098647"/>
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                        x3="4.060519"
                        y3="-1.245869"
                        z3="-0.5569"/>
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                        id="a22"
                        x3="5.729617"
                        y3="-0.06628"
                        z3="0.785464"/>
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                        id="a23"
                        x3="5.376423"
                        y3="-1.151699"
                        z3="-0.043002"/>
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                        id="a24"
                        x3="-5.604119"
                        y3="-4.160914"
                        z3="0.657695"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.256489"
                        y3="0.320332"
                        z3="-1.756824"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.177663"
                        y3="2.38292"
                        z3="1.550613"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.659966"
                        y3="-1.742344"
                        z3="-1.297075"/>
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                        id="a28"
                        x3="-4.578506"
                        y3="0.344145"
                        z3="2.011433"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.602003"
                        y3="3.721289"
                        z3="1.087129"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.159107"
                        y3="-1.812625"
                        z3="1.488202"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.819066"
                        y3="2.691053"
                        z3="1.585091"/>
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                        id="a32"
                        x3="2.087185"
                        y3="-0.338746"
                        z3="-0.645204"/>
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                        id="a33"
                        x3="5.056661"
                        y3="1.757473"
                        z3="1.743706"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.748637"
                        y3="-0.001975"
                        z3="1.177235"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.147153"
                        y3="-3.762099"
                        z3="1.531834"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.084003"
                        y3="-5.08769"
                        z3="0.954305"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.336715"
                        y3="-4.43495"
                        z3="-0.120883"/>
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               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">373.1497999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13Cl2N3O3S/c1-10(21)19-12-3-5-13(6-4-12)24(22,23)20-18-9-11-2-7-14(16)15(17)8-11/h2-9,19-20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,14,15,11,12,22,19,17,18,16,13,10,23,21,2,1,9,8,7,6,4,5,3/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,23.1/rA:37ClClSO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7;s3;s10;s10;s8;s11s13;s12s13;;s9s16;s6s8;s16;s16;s1s19;s20;s2s21s22;s18;s11;s12;s14;s15;s7;s8;s17;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
