<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256465</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Feb-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.41541"
                        y3="3.27199"
                        z3="0.40544"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.63288"
                        y3="-3.63651"
                        z3="-1.00876"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.67703"
                        y3="-0.89888"
                        z3="-1.09691"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.12324"
                        y3="-0.01152"
                        z3="-0.08425"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.33423"
                        y3="-0.28068"
                        z3="0.00779"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.9071"
                        y3="0.1050"
                        z3="0.96491"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-8.42783"
                        y3="-1.10273"
                        z3="-1.18988"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.07266"
                        y3="0.94683"
                        z3="0.52499"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.71804"
                        y3="-1.11335"
                        z3="-0.87417"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.73933"
                        y3="0.11832"
                        z3="0.07456"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.19678"
                        y3="1.19264"
                        z3="0.83069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.85261"
                        y3="-0.81964"
                        z3="-0.51523"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.28404"
                        y3="2.14988"
                        z3="-0.40214"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.90924"
                        y3="-2.35555"
                        z3="0.0043"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.05887"
                        y3="0.38192"
                        z3="0.39859"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.82385"
                        y3="1.31177"
                        z3="0.98448"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.48136"
                        y3="-0.68183"
                        z3="-0.35273"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.50152"
                        y3="0.54518"
                        z3="0.58571"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.71111"
                        y3="-0.18273"
                        z3="0.17658"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.54172"
                        y3="0.28614"
                        z3="1.18107"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.13485"
                        y3="-0.49693"
                        z3="-0.19341"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.4018"
                        y3="-0.8267"
                        z3="-0.73371"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.69495"
                        y3="1.28655"
                        z3="1.52047"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.04457"
                        y3="0.43993"
                        z3="0.7294"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.0687"
                        y3="-1.3559"
                        z3="-1.75106"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.69423"
                        y3="-0.78799"
                        z3="-1.30357"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.84933"
                        y3="1.92614"
                        z3="1.29866"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.23395"
                        y3="-1.65138"
                        z3="-1.10368"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.34051"
                        y3="2.6938"
                        z3="-0.6034"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.72183"
                        y3="1.85993"
                        z3="-1.37531"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.94962"
                        y3="-2.73346"
                        z3="0.40841"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.58598"
                        y3="-2.16789"
                        z3="0.85835"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.42513"
                        y3="2.14329"
                        z3="1.56975"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.19656"
                        y3="-1.4094"
                        z3="-0.81309"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.80126"
                        y3="1.39782"
                        z3="1.22122"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.23046"
                        y3="0.75993"
                        z3="2.10724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <formula concise="C15H14Cl2N4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.15829999999977</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/C15H14Cl2N4S/c16-5-7-21(8-6-17)13-3-1-12(2-4-13)10-19-15-11-20-14(9-18)22-15/h1-4,10-11H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,8,9,22,18,20,15,10,21,19,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.2,20.2/rA:36ClClSNN2N2N1CCC3C3C3CCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s3s5;s6s19;s3s6;s7s21;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s20;/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-21794.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=000256465.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000256465</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 35 32 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 34.9688527 31.9720718 14.0030740 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 3 0 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">13 14 19 21 8 9 10 18 19 20 21 22 13 23 24 14 25 26 11 12 16 27 17 28 29 30 31 32 16 17 18 33 34 35 20 36 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7864 1.7863 1.7515 1.7616 1.4802 1.4805 1.399 1.3075 1.3906 1.3942 1.3251 1.1563 1.5335 1.1176 1.1151 1.5334 1.1178 1.115 1.4214 1.4191 1.3866 1.0876 1.3877 1.0879 1.1075 1.1058 1.1077 1.1057 1.4096 1.4099 1.4639 1.0922 1.0958 1.1049 1.3852 1.0859 1.4163</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">19 8 8 9 18 20 4 4 4 13 13 23 4 4 4 14 14 25 4 4 11 10 10 16 10 10 17 1 1 1 8 8 29 2 2 2 9 9 31 16 16 17 11 11 15 12 12 15 5 5 15 3 3 5 6 6 19 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 4 4 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">21 9 10 10 19 21 13 23 24 23 24 24 14 25 26 25 26 26 11 12 12 16 27 27 17 28 28 8 29 30 29 30 30 9 31 32 31 32 32 17 18 18 15 33 33 15 34 34 15 35 35 5 20 20 19 36 36 6 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">89.4371 116.3446 121.8483 121.8069 122.1713 111.2762 110.3347 110.2823 109.8888 110.282 110.3241 105.6325 110.3242 110.2842 109.8808 110.2477 110.3561 105.6527 120.5384 120.6353 118.8263 120.1237 120.6399 119.2356 120.2069 120.7373 119.055 107.8646 108.2522 108.1678 112.1933 112.3925 107.8259 107.8506 108.252 108.1685 112.1703 112.4158 107.839 118.6346 119.3688 121.9966 121.1477 119.0958 119.7564 121.0606 119.7464 119.193 120.0472 124.6747 115.2748 115.4028 109.571 134.875 115.5206 118.011 126.4632 114.189 119.4407 126.3703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1569</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3809</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">21 21 19 19 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 19 19 18 18 21 21 20 20 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 12 12 4 4 11 11 10 10 27 27 10 10 28 28 17 17 18 18 16 16 18 18 16 16 17 17 3 3 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">19 19 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 18 18 19 19 20 20 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 20 6 22 13 23 24 13 23 24 14 25 26 14 25 26 11 12 11 12 15 35 3 20 19 36 3 22 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 16 27 16 27 17 28 17 28 15 33 15 33 15 34 15 34 11 33 11 33 12 34 12 34 5 35 5 35 6 36 6 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">176.8694 0.6656 -0.7222 179.3211 93.5271 -144.3948 -28.3421 -86.3152 35.7629 151.8156 93.7242 -144.2466 -28.173 -86.4334 35.5958 151.6695 0.3032 -179.6664 -179.5306 0.4998 178.6995 -1.9935 156.7439 -28.3063 -0.0147 -179.2433 0.5558 -179.4911 179.1045 59.9686 -61.7447 57.0263 -62.1097 176.1771 -59.2839 -178.4198 59.8669 -179.8006 61.0864 -60.6441 58.1486 -60.9644 177.3051 -58.1848 -177.2978 60.9717 -179.8897 -0.2041 0.0805 179.7661 -179.9579 -0.2861 0.0719 179.7437 -0.1369 179.9422 -179.8269 0.2523 -0.1706 179.8823 -179.8479 0.205 0.0402 179.9606 -179.9858 -0.0655 0.115 -179.9377 -179.8583 0.089 177.4848 -1.885 -2.5422 178.088 -0.519 178.6342 -175.6778 3.4753</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14878 NPrTT= 73654 LenC2= 11037 LenP2D= 33693.</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= 272 RedAO= T EigKep= 4.87D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 10 out of a maximum of 187</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="102">0.00324 0.00330 0.00632 0.00775 0.00915 0.01072 0.01243 0.01729 0.01794 0.01826 0.01844 0.01875 0.01881 0.01968 0.02005 0.02033 0.02068 0.02083 0.02104 0.02139 0.02144 0.02319 0.02567 0.02934 0.04216 0.04438 0.04562 0.05198 0.05386 0.05455 0.05478 0.05743 0.05750 0.08316 0.09135 0.09207 0.12692 0.12979 0.13654 0.14449 0.15962 0.15998 0.16000 0.16000 0.16016 0.16037 0.16057 0.16093 0.16570 0.19765 0.21556 0.21905 0.22002 0.22108 0.22269 0.23011 0.23074 0.23862 0.24035 0.24503 0.25000 0.25007 0.25144 0.25703 0.27137 0.27222 0.27592 0.28648 0.29107 0.29229 0.29339 0.31824 0.32076 0.32208 0.32458 0.32859 0.32973 0.33052 0.33080 0.33193 0.34149 0.34578 0.34629 0.34754 0.35150 0.35278 0.35296 0.36826 0.40421 0.40913 0.43052 0.43379 0.43859 0.45206 0.45739 0.45914 0.46959 0.48606 0.50382 0.56485 0.64829 1.19903</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.67250755D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00128893 0.00000116 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000056 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">3.56514 3.56441 3.44286 3.48288 2.79043 2.79100 2.65223 2.49851 2.59525 2.60686 2.52445 2.26415 2.91165 2.08595 2.08610 2.91164 2.08553 2.08617 2.70847 2.71515 2.64793 2.06608 2.64107 2.06659 2.07737 2.07893 2.07747 2.07899 2.69086 2.69571 2.74711 2.07355 2.06886 2.09685 2.66641 2.06178 2.68173 1.51791 2.03820 2.12117 2.12381 2.13967 1.95697 1.93874 1.93503 1.90193 1.92153 1.90451 1.86012 1.93936 1.93622 1.90101 1.92135 1.90426 1.85956 2.11641 2.11410 2.05267 2.10764 2.10781 2.06772 2.11275 2.10424 2.06618 1.90242 1.85152 1.85037 1.96514 1.96052 1.92676 1.90198 1.85177 1.85035 1.96538 1.96005 1.92721 2.05621 2.09935 2.12762 2.12092 2.07773 2.08452 2.11616 2.10384 2.06317 2.13530 2.11374 2.03398 2.08400 1.91013 2.28626 2.04109 2.07907 2.16186 1.99821 2.08947 2.19546 3.12424 3.12660 3.09516 0.02535 -0.02480 3.10697 1.66451 -2.47619 -0.43421 -1.47904 0.66344 2.70542 1.66022 -2.47943 -0.43800 -1.47940 0.66413 2.70556 0.04464 -3.09709 -3.09902 0.04245 3.02154 -0.14005 2.59209 -0.63923 0.00482 -3.08712 0.01666 -3.11442 3.12649 1.07694 -1.11134 0.97624 -1.07331 3.02159 -1.05950 -3.10905 0.98585 3.13744 1.08772 -1.10099 0.98536 -1.06437 3.03012 -1.04946 -3.09918 0.99530 -3.13669 0.01083 0.00503 -3.13064 -3.14128 0.00465 0.00019 -3.13707 -0.00614 -3.14090 3.12966 -0.00510 -0.00443 3.14050 3.13292 -0.00534 0.00187 3.13661 -3.14040 -0.00567 0.00341 -3.14144 -3.13749 0.00084 3.12436 0.00191 -0.01794 -3.14039 -0.02350 3.06585 -3.08222 0.00713</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00005 -0.00005 0.00000 0.00009 -0.00004 -0.00002 0.00000 0.00008 -0.00001 -0.00004 0.00003 0.00004 0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00006 -0.00001 0.00001 -0.00006 0.00005 -0.00008 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00001 -0.00001 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 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">0.00011 0.00012 0.00020 -0.00011 0.00001 0.00001 0.00004 0.00005 -0.00011 -0.00005 0.00004 -0.00002 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00002 0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00008 -0.00007 -0.00007 0.00006 0.00005 0.00009 -0.00008 -0.00007 -0.00007 0.00006 0.00005 0.00009 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00011 -0.00008 0.00020 0.00006 -0.00003 -0.00004 0.00003 0.00007 -0.00010 -0.00022 0.00002 -0.00018 -0.00036 0.00041 0.00017 0.00024 0.00021 0.00024 0.00029 0.00026 0.00030 0.00032 0.00030 0.00034 0.00027 0.00025 0.00028 0.00032 0.00033 0.00038 0.00039 -0.00013 -0.00012 0.00045 0.00066 0.00003 0.00031 -0.00033 -0.00007 -0.00003 0.00007 -0.00013 0.00001 0.00011 -0.00009 0.00000 0.00011 -0.00010 -0.00004 0.00007 -0.00014 -0.00002 0.00009 -0.00012 -0.00001 0.00009 -0.00012 -0.00002 0.00005 -0.00003 0.00003 -0.00001 0.00006 0.00000 0.00007 0.00003 0.00002 -0.00003 -0.00005 0.00002 0.00002 -0.00005 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00028 -0.00001 0.00009 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00029 -0.00029 -0.00020 0.00048 -0.00013 -0.00007 -0.00007 0.00009 0.00017 0.00002 0.00007 0.00014 0.00019 0.00004 0.00003 0.00019 0.00000 0.00003 -0.00008 -0.00002 -0.00004 0.00003 -0.00005 0.00000 0.00002 0.00002 0.00002 0.00003 0.00000 0.00004 -0.00007 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00010 -0.00004 0.00016 -0.00024 0.00008 -0.00036 0.00005 -0.00008 -0.00001 0.00000 0.00003 -0.00002 0.00009 -0.00007 0.00005 -0.00001 0.00007 -0.00006 0.00003 -0.00020 0.00017 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00006 -0.00004 0.00016 0.00012 0.00010 -0.00010 -0.00021 -0.00004 0.00016 0.00012 0.00009 -0.00011 -0.00019 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00014 0.00016 -0.00026 -0.00002 -0.00006 0.00004 -0.00012 0.00016 -0.00004 0.00007 -0.00001 -0.00018 -0.00076 0.00047 0.00087 -0.00039 -0.00041 -0.00031 -0.00045 -0.00048 -0.00037 -0.00010 -0.00003 0.00003 -0.00003 0.00004 0.00010 0.00012 0.00026 0.00005 0.00019 0.00002 0.00005 0.00015 0.00090 -0.00065 0.00023 -0.00001 -0.00044 0.00026 0.00007 0.00036 0.00030 0.00011 0.00040 0.00019 0.00000 0.00029 0.00030 0.00012 0.00041 0.00025 0.00006 0.00035 0.00021 0.00002 0.00031 0.00006 0.00003 -0.00008 -0.00010 -0.00005 -0.00002 0.00008 0.00011 0.00003 0.00005 0.00005 0.00008 -0.00004 0.00003 -0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00008 0.00002 -0.00005 0.00039 0.00036 0.00036 0.00033 0.00099 0.00006 0.00029 -0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">-0.00018 -0.00017 0.00000 0.00037 -0.00013 -0.00007 -0.00003 0.00014 0.00006 -0.00004 0.00011 0.00013 0.00016 0.00002 0.00004 0.00016 -0.00002 0.00004 -0.00008 0.00000 -0.00006 0.00002 -0.00007 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00012 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00012 -0.00003 0.00010 -0.00023 0.00013 -0.00035 0.00005 -0.00010 -0.00003 0.00005 0.00003 -0.00005 0.00010 -0.00009 0.00004 0.00003 0.00006 -0.00009 0.00004 -0.00020 0.00020 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00006 -0.00006 0.00008 0.00004 0.00003 -0.00004 -0.00015 0.00005 0.00008 0.00004 0.00003 -0.00004 -0.00014 0.00005 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00007 -0.00001 0.00008 0.00003 0.00008 -0.00006 0.00004 -0.00008 -0.00001 -0.00010 0.00023 -0.00013 -0.00015 0.00002 -0.00036 -0.00113 0.00088 0.00103 -0.00015 -0.00020 -0.00006 -0.00016 -0.00022 -0.00008 0.00022 0.00027 0.00036 0.00024 0.00029 0.00038 0.00044 0.00059 0.00043 0.00058 -0.00011 -0.00007 0.00060 0.00156 -0.00062 0.00054 -0.00035 -0.00052 0.00022 0.00014 0.00022 0.00031 0.00022 0.00031 0.00019 0.00011 0.00019 0.00027 0.00019 0.00027 0.00023 0.00015 0.00023 0.00020 0.00012 0.00020 0.00004 0.00008 -0.00010 -0.00007 -0.00006 0.00004 0.00009 0.00018 0.00006 0.00007 0.00002 0.00003 -0.00002 0.00005 -0.00011 -0.00004 0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00010 0.00002 -0.00005 0.00038 0.00035 0.00033 0.00030 0.00127 0.00004 0.00038 -0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">3.56497 3.56423 3.44286 3.48324 2.79031 2.79093 2.65220 2.49866 2.59532 2.60682 2.52456 2.26428 2.91181 2.08597 2.08614 2.91180 2.08551 2.08620 2.70839 2.71515 2.64787 2.06610 2.64100 2.06657 2.07738 2.07894 2.07748 2.07901 2.69085 2.69576 2.74700 2.07353 2.06887 2.09683 2.66639 2.06178 2.68162 1.51788 2.03830 2.12094 2.12394 2.13932 1.95701 1.93863 1.93500 1.90198 1.92155 1.90447 1.86022 1.93928 1.93626 1.90104 1.92142 1.90418 1.85960 2.11622 2.11430 2.05267 2.10766 2.10779 2.06771 2.11275 2.10431 2.06612 1.90250 1.85157 1.85041 1.96510 1.96036 1.92681 1.90207 1.85181 1.85037 1.96534 1.95991 1.92726 2.05617 2.09939 2.12763 2.12093 2.07771 2.08453 2.11618 2.10386 2.06315 2.13523 2.11374 2.03406 2.08403 1.91021 2.28620 2.04113 2.07899 2.16186 1.99811 2.08970 2.19532 3.12409 3.12662 3.09480 0.02422 -0.02393 3.10800 1.66437 -2.47640 -0.43427 -1.47921 0.66322 2.70534 1.66045 -2.47915 -0.43763 -1.47916 0.66442 2.70595 0.04508 -3.09649 -3.09859 0.04302 3.02143 -0.14013 2.59269 -0.63766 0.00420 -3.08658 0.01632 -3.11493 3.12671 1.07708 -1.11112 0.97655 -1.07309 3.02190 -1.05931 -3.10895 0.98604 3.13771 1.08790 -1.10072 0.98559 -1.06421 3.03035 -1.04926 -3.09907 0.99550 -3.13665 0.01090 0.00492 -3.13071 -3.14134 0.00469 0.00027 -3.13689 -0.00608 -3.14083 3.12968 -0.00507 -0.00445 3.14055 3.13281 -0.00538 0.00188 3.13660 -3.14044 -0.00572 0.00338 -3.14154 -3.13747 0.00080 3.12474 0.00226 -0.01761 -3.14009 -0.02223 3.06589 -3.08184 0.00628</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">0.000086 0.000021 0.006849 0.001289</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.520720e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">13 14 19 21 8 9 10 18 19 20 21 22 13 23 24 14 25 26 11 12 16 27 17 28 29 30 31 32 16 17 18 33 34 35 20 36 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8866 1.8862 1.8219 1.8431 1.4766 1.4769 1.4035 1.3222 1.3733 1.3795 1.3359 1.1981 1.5408 1.1038 1.1039 1.5408 1.1036 1.104 1.4333 1.4368 1.4012 1.0933 1.3976 1.0936 1.0993 1.1001 1.0993 1.1002 1.4239 1.4265 1.4537 1.0973 1.0948 1.1096 1.411 1.091 1.4191</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">19 8 8 9 18 20 4 4 4 13 13 23 4 4 4 14 14 25 4 4 11 10 10 16 10 10 17 1 1 1 8 8 29 2 2 2 9 9 31 16 16 17 11 11 15 12 12 15 5 5 15 3 3 5 6 6 19 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 4 4 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">21 9 10 10 19 21 13 23 24 23 24 24 14 25 26 25 26 26 11 12 12 16 27 27 17 28 28 8 29 30 29 30 30 9 31 32 31 32 32 17 18 18 15 33 33 15 34 34 15 35 35 5 20 20 19 36 36 6 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">86.9699 116.7805 121.5339 121.6855 122.5939 112.1258 111.0813 110.8688 108.9723 110.0954 109.1206 106.5771 111.1173 110.9373 108.9198 110.0853 109.1063 106.5448 121.2614 121.1291 117.6095 120.7586 120.7686 118.4719 121.0517 120.5642 118.3837 109.0007 106.0845 106.0187 112.5943 112.3295 110.3952 108.9757 106.0987 106.0171 112.6083 112.3025 110.421 117.8121 120.2841 121.9037 121.5198 119.045 119.4341 121.2471 120.5414 118.2112 122.3437 121.1086 116.5385 119.4043 109.4421 130.9928 116.9459 119.1222 123.8656 114.489 119.7179 125.7904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.0057</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">21 21 19 19 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 19 19 18 18 21 21 20 20 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 12 12 4 4 11 11 10 10 27 27 10 10 28 28 17 17 18 18 16 16 18 18 16 16 17 17 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">19 19 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 18 18 19 19 20 20 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 20 6 22 13 23 24 13 23 24 14 25 26 14 25 26 11 12 11 12 15 35 3 20 19 36 3 22 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 16 27 16 27 17 28 17 28 15 33 15 33 15 34 15 34 11 33 11 33 12 34 12 34 5 35 5 35 6 36 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">177.3396 1.4524 -1.4211 178.0164 95.3696 -141.8753 -24.8786 -84.7429 38.0121 155.0089 95.1237 -142.0607 -25.0953 -84.7636 38.052 155.0174 2.5574 -177.45 -177.5606 2.432 173.1216 -8.0245 148.5157 -36.6249 0.2761 -176.8787 0.9548 -178.443 179.1348 61.7041 -63.6752 55.9345 -61.4962 173.1245 -60.705 -178.1357 56.485 179.7621 62.3216 -63.0819 56.4569 -60.9836 173.6129 -60.1295 -177.57 57.0265 -179.7191 0.6205 0.288 -179.3724 -179.9822 0.2665 0.0107 -179.7406 -0.3518 -179.9604 179.3163 -0.2923 -0.2535 179.9372 179.5031 -0.3062 0.1072 179.7143 -179.9319 -0.3248 0.1951 -179.9913 -179.7651 0.0484 179.0127 0.1095 -1.028 -179.9312 -1.3464 175.6601 -176.5982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.415413"
                                 y3="3.271986"
                                 z3="0.405435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.632876"
                                 y3="-3.636512"
                                 z3="-1.00876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-4.677026"
                                 y3="-0.898883"
                                 z3="-1.096905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.12324"
                                 y3="-0.011517"
                                 z3="-0.084249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.334232"
                                 y3="-0.28068"
                                 z3="0.007789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.907103"
                                 y3="0.105002"
                                 z3="0.96491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-8.427833"
                                 y3="-1.102728"
                                 z3="-1.189882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.072657"
                                 y3="0.946833"
                                 z3="0.524989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.718042"
                                 y3="-1.113346"
                                 z3="-0.874167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.739328"
                                 y3="0.118317"
                                 z3="0.074561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.196781"
                                 y3="1.19264"
                                 z3="0.830692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.852609"
                                 y3="-0.819641"
                                 z3="-0.51523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.284037"
                                 y3="2.149875"
                                 z3="-0.402138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.90924"
                                 y3="-2.355545"
                                 z3="0.004302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.05887"
                                 y3="0.381921"
                                 z3="0.398589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.823847"
                                 y3="1.311768"
                                 z3="0.984475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.481359"
                                 y3="-0.681829"
                                 z3="-0.35273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.501516"
                                 y3="0.545184"
                                 z3="0.585711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.711114"
                                 y3="-0.182734"
                                 z3="0.176582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.541723"
                                 y3="0.286139"
                                 z3="1.181065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.134855"
                                 y3="-0.496931"
                                 z3="-0.193411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.401799"
                                 y3="-0.826698"
                                 z3="-0.733711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.694951"
                                 y3="1.286549"
                                 z3="1.520469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.044565"
                                 y3="0.43993"
                                 z3="0.729404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.068697"
                                 y3="-1.355898"
                                 z3="-1.75106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.694233"
                                 y3="-0.787987"
                                 z3="-1.303571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.849325"
                                 y3="1.926143"
                                 z3="1.298655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.233952"
                                 y3="-1.65138"
                                 z3="-1.103681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.340515"
                                 y3="2.693803"
                                 z3="-0.603403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.721833"
                                 y3="1.859934"
                                 z3="-1.37531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.949622"
                                 y3="-2.733457"
                                 z3="0.408414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.585985"
                                 y3="-2.167888"
                                 z3="0.858346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.425134"
                                 y3="2.143287"
                                 z3="1.569748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.196557"
                                 y3="-1.409402"
                                 z3="-0.813092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.801259"
                                 y3="1.397815"
                                 z3="1.221219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.230456"
                                 y3="0.75993"
                                 z3="2.107244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C15H14Cl2N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.15829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14Cl2N4S/c16-5-7-21(8-6-17)13-3-1-12(2-4-13)10-19-15-11-20-14(9-18)22-15/h1-4,10-11H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,8,9,22,18,20,15,10,21,19,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.2,20.2/rA:36ClClSNN2N2N1CCC3C3C3CCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s3s5;s6s19;s3s6;s7s21;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.095044 0.000000 11.945517 10.667542 0.000000 4.034258 4.034143 8.902672 0.000000 9.451764 8.704584 2.662932 6.463735 0.000000 12.735274 12.290867 2.602298 10.085737 3.718903 0.000000 15.556513 14.288331 3.757493 12.646841 6.264356 3.529280 0.000000 2.687680 4.865520 10.054528 1.480202 7.525709 11.020769 13.762438 0.000000 4.873355 2.687267 9.400155 1.480469 7.155819 10.851741 13.149670 2.515497 0.000000 4.854761 4.862607 7.576895 1.399032 5.089663 8.692161 11.304656 2.516694 2.516424 0.000000 4.722434 6.205727 7.439040 2.449154 4.835072 8.177647 11.055942 2.902505 3.818491 1.421359 0.000000 6.197436 4.740122 6.555971 2.448382 4.253665 7.953547 10.306444 3.817223 2.902724 1.419116 2.445247 0.000000 1.786426 5.828546 10.440326 2.473887 8.007101 11.458270 14.114367 1.533478 3.345411 3.290899 3.459381 4.539330 0.000000 5.839398 1.786287 9.758638 2.473885 7.534784 11.134197 13.448909 3.347166 1.533402 3.291420 4.542023 3.460044 4.539215 0.000000 7.090054 7.108052 5.020391 4.228235 2.401882 5.882111 8.646789 5.164075 5.164748 2.829204 2.435557 2.435686 5.684495 5.686062 0.000000 5.953432 7.182285 6.283210 3.712041 3.669233 6.838301 9.805672 4.289136 4.949796 2.433380 1.386646 2.801851 4.745357 5.576770 1.409634 0.000000 7.170806 5.974835 5.216306 3.712775 2.866783 6.570215 8.958330 4.950045 4.290406 2.433359 2.802997 1.387705 5.575545 4.747097 1.409926 2.424839 0.000000 8.375304 8.421904 3.873034 5.691805 1.307464 4.443731 7.337725 6.586711 6.600369 4.292813 3.762528 3.784835 7.042344 7.060457 1.463864 2.480721 2.513568 0.000000 10.702056 10.032137 1.751464 7.840564 1.390643 2.350877 4.996104 8.862953 8.545220 6.458269 6.101044 5.642630 9.310678 8.891642 3.702298 4.842737 4.255126 2.362112 0.000000 11.383133 11.122274 2.571329 8.761918 2.563372 1.394201 4.759432 9.659361 9.587794 7.366561 6.808226 6.707283 10.125493 9.883520 4.551639 5.466251 5.340491 3.108763 1.385186 0.000000 13.117644 12.206607 1.761571 10.270154 3.812084 1.325104 2.572488 11.322936 10.891684 8.899520 8.562686 8.000456 11.723491 11.201141 6.167693 7.285763 6.620714 4.812574 2.471869 2.245095 0.000000 14.457255 13.336921 2.749820 11.572072 5.150553 2.446936 1.156300 12.662614 12.124044 10.217084 9.932664 9.256989 13.034583 12.427539 7.527381 8.671012 7.893688 6.199700 3.855448 3.617293 1.416269 0.000000 2.853989 5.613665 9.972999 2.141716 7.358928 10.682146 13.611102 1.117609 3.390326 2.698125 2.593350 4.081546 2.188326 3.950890 4.967472 3.908116 5.013755 6.310277 8.638678 9.296890 11.108685 12.485131 0.000000 2.874548 4.450627 10.958117 2.134789 8.440631 11.958679 14.680387 1.115052 2.596877 3.384796 3.922024 4.550618 2.186939 3.103130 6.112669 5.299156 5.777423 7.548183 9.791149 10.597035 12.250207 13.584909 1.778765 0.000000 5.619151 2.863366 8.782053 2.142100 6.726600 10.441614 12.511686 3.389824 1.117775 2.696929 4.082225 2.593433 3.948048 2.187945 4.967677 5.012848 3.908796 6.332605 8.100468 9.242996 10.357440 11.527677 4.251779 3.644414 0.000000 4.463651 2.864397 10.373911 2.134870 8.150661 11.854722 14.126030 2.596072 1.114987 3.384095 4.550839 3.921806 3.100302 2.187232 6.112629 5.776226 5.299946 7.558144 9.540322 10.587821 11.884633 13.108482 3.643826 2.400729 1.779083 0.000000 3.914859 6.634414 8.388411 2.699965 5.779763 8.950026 11.939061 2.549669 4.177529 2.186033 1.087580 3.438452 2.978351 4.924576 3.413552 2.139796 3.890482 4.620082 6.981817 7.571726 9.424067 10.807136 1.965863 3.569655 4.643213 4.715038 0.000000 6.633369 3.937314 6.951828 2.701444 4.897192 8.581417 10.676240 4.178699 2.552031 2.185289 3.439714 1.087882 4.923893 2.980040 3.412940 3.889606 2.139051 4.651092 6.256181 7.408361 8.496957 9.678051 4.644793 4.717473 1.967917 3.571967 4.352996 0.000000 2.378498 6.473592 9.719413 2.763238 7.333032 10.685278 13.333729 2.204814 3.835391 3.107501 2.984244 4.306012 1.107519 5.117487 5.069850 4.098577 5.133304 6.337182 8.585544 9.374184 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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="272">0.74382 1.22406 0.97376 1.01204 1.08264 0.92131 1.79488 1.79521 1.79846 0.22793 0.22791 0.22766 0.82396 0.82775 0.86895 0.78067 0.80078 0.86376 0.74382 1.22406 0.97376 1.01203 1.08277 0.92123 1.79982 1.79278 1.79595 0.22760 0.22808 0.22781 0.88583 0.79724 0.83770 0.88610 0.74930 0.80845 0.74108 1.22728 0.97855 1.00602 1.10085 0.85441 1.79185 1.80379 1.80084 0.21090 0.20939 0.20931 0.62707 0.77581 0.74549 0.25843 0.72903 0.56040 1.15912 0.83115 0.80697 0.73922 0.94467 1.02073 1.11950 0.03883 0.20882 0.30410 1.15961 0.83044 0.87607 0.72145 0.93673 1.03357 0.99532 -0.04869 0.24410 0.25640 1.15982 0.83026 0.89505 0.74950 1.04042 0.87455 0.98948 0.12022 0.21691 0.10059 1.16038 0.82962 0.95022 0.75601 1.03082 0.84631 0.85547 0.15625 0.20664 0.18972 1.17435 0.81422 0.73307 0.64633 0.88305 0.84346 0.90104 0.17316 0.07427 0.14715 1.17435 0.81422 0.73305 0.64644 0.93457 0.81368 0.87924 0.20225 0.05112 0.14144 1.17441 0.81405 0.77080 0.29381 0.83557 0.90257 0.83587 -0.09241 -0.07364 0.06149 1.17426 0.81405 0.74432 0.53425 0.93581 0.88204 0.84082 0.08651 0.16007 0.20648 1.17427 0.81403 0.74608 0.53005 0.92664 0.88762 0.84123 0.03502 0.17459 0.22797 1.17436 0.81413 0.73269 0.76340 0.88584 0.83814 0.90965 0.21931 0.12145 0.16291 1.17436 0.81413 0.73267 0.76381 0.94250 0.80566 0.88557 0.28103 0.08648 0.13560 1.17429 0.81395 0.75401 0.40730 0.90647 0.88495 0.84507 -0.12547 -0.16515 0.03828 1.17437 0.81394 0.75258 0.56856 0.93536 0.87947 0.80615 0.10562 0.16135 0.20884 1.17438 0.81391 0.75319 0.58564 0.94171 0.87799 0.79614 0.11103 0.16196 0.18893 1.17444 0.81395 0.77098 0.54577 0.92203 0.86042 0.79084 0.05026 0.23987 0.20891 1.17434 0.81412 0.76737 0.48922 0.88879 0.84827 0.87560 0.02460 0.23783 0.11740 1.17432 0.81422 0.76299 0.42827 0.83262 0.85172 0.93620 0.13876 0.20954 0.14640 1.17426 0.81422 0.75872 0.48031 0.88509 0.88669 0.86916 0.03691 0.23527 0.09914 1.17450 0.81367 0.78492 0.23004 0.92485 0.82069 0.83573 0.12025 0.18065 0.20598 0.50775 0.24553 0.50876 0.23753 0.50763 0.24403 0.50876 0.23788 0.51964 0.24195 0.51935 0.24069 0.50777 0.19966 0.50871 0.21858 0.50767 0.19927 0.50879 0.21935 0.51727 0.24922 0.51018 0.21208 0.51630 0.25541 0.51217 0.21270</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">9.5980 1.8281 1.3950</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.8696</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-218.4751 -158.5042 -148.5165</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.2477 -5.8821 -0.5845</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-43.3098 16.6611 26.6488 -9.2477 -5.8821 -0.5845</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">431.2296 71.2983 41.0815 -131.6851 70.8547 66.2361 -41.1591 28.4845 24.3998 -9.4947</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-27014.4085 -3000.8363 -686.8117 -1259.2875 -614.3077 -458.8333 -371.6798 -113.6642 -338.8588 -4473.6768 -3660.7365 -570.9533 -361.2221 -11.3261 -173.0705</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="6.463361"
                                 y3="3.393733"
                                 z3="0.563923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.705002"
                                 y3="-3.750273"
                                 z3="-0.954337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-4.875327"
                                 y3="-0.812193"
                                 z3="-1.257586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.165059"
                                 y3="-0.002557"
                                 z3="-0.063467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.376152"
                                 y3="-0.320953"
                                 z3="-0.173597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.83764"
                                 y3="-0.031226"
                                 z3="1.127085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-8.719711"
                                 y3="-0.813648"
                                 z3="-0.83579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.080556"
                                 y3="0.961926"
                                 z3="0.578471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.78697"
                                 y3="-1.112234"
                                 z3="-0.813917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.77142"
                                 y3="0.12911"
                                 z3="0.037762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.177008"
                                 y3="1.237835"
                                 z3="0.724518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.889157"
                                 y3="-0.844098"
                                 z3="-0.544361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.310184"
                                 y3="2.191377"
                                 z3="-0.321376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.912714"
                                 y3="-2.373251"
                                 z3="0.062445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.087873"
                                 y3="0.390432"
                                 z3="0.24549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.784326"
                                 y3="1.355781"
                                 z3="0.824263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.501599"
                                 y3="-0.71119"
                                 z3="-0.4429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.528992"
                                 y3="0.5401"
                                 z3="0.363993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.730143"
                                 y3="-0.263703"
                                 z3="0.048923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.464629"
                                 y3="0.077764"
                                 z3="1.204289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.241575"
                                 y3="-0.462274"
                                 z3="-0.071084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.589182"
                                 y3="-0.647673"
                                 z3="-0.475385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.691488"
                                 y3="1.278882"
                                 z3="1.561638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.048711"
                                 y3="0.466454"
                                 z3="0.767722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.211992"
                                 y3="-1.341463"
                                 z3="-1.727603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.792872"
                                 y3="-0.800754"
                                 z3="-1.145356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.799611"
                                 y3="2.013869"
                                 z3="1.177832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.290853"
                                 y3="-1.711444"
                                 z3="-1.075675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.383518"
                                 y3="2.748441"
                                 z3="-0.51992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.810522"
                                 y3="1.930527"
                                 z3="-1.265772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.936897"
                                 y3="-2.759153"
                                 z3="0.390206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.573668"
                                 y3="-2.216103"
                                 z3="0.927766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.359301"
                                 y3="2.216457"
                                 z3="1.355867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.16295"
                                 y3="-1.457233"
                                 z3="-0.890527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.891053"
                                 y3="1.431159"
                                 z3="0.917298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.007665"
                                 y3="0.371578"
                                 z3="2.150459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C15H14Cl2N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.15829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14Cl2N4S/c16-5-7-21(8-6-17)13-3-1-12(2-4-13)10-19-15-11-20-14(9-18)22-15/h1-4,10-11H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,8,9,22,18,20,15,10,21,19,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.2,20.2/rA:36ClClSNN2N2N1CCC3C3C3CCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s3s5;s6s19;s3s6;s7s21;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.342823 0.000000 12.230027 10.984882 0.000000 4.148565 4.148549 9.154781 0.000000 9.616642 8.813333 2.768073 6.549882 0.000000 12.781319 12.304317 2.687492 10.073343 3.709126 0.000000 15.817298 14.721079 3.867454 12.933355 6.397030 3.573709 0.000000 2.797507 4.994422 10.278045 1.476633 7.603544 10.976991 13.985713 0.000000 5.001247 2.796740 9.677130 1.476933 7.235084 10.854419 13.509999 2.515368 0.000000 4.956313 4.963847 7.812600 1.403501 5.171530 8.679185 11.562784 2.513575 2.515697 0.000000 4.800677 6.336128 7.607022 2.472213 4.895681 8.124479 11.197394 2.920282 3.834254 1.433259 0.000000 6.333312 4.814002 6.802055 2.473698 4.313236 7.947193 10.612914 3.835036 2.922649 1.436798 2.455067 0.000000 1.886593 5.988299 10.660326 2.488206 8.087855 11.459144 14.357324 1.540780 3.380857 3.290479 3.438012 4.579002 0.000000 5.992837 1.886202 9.999257 2.488982 7.575962 11.053897 13.750716 3.379032 1.540774 3.293563 4.578467 3.442153 4.597948 0.000000 7.213867 7.220971 5.159968 4.282210 2.432678 5.832224 8.782233 5.210579 5.210032 2.878714 2.465207 2.461011 5.718719 5.716407 0.000000 6.039243 7.310832 6.408267 3.750000 3.714267 6.772439 9.888828 4.321242 4.979547 2.464112 1.401222 2.816602 4.742795 5.615125 1.423941 0.000000 7.307988 6.047562 5.439233 3.750610 2.916549 6.566061 9.230245 4.980900 4.320057 2.467636 2.822864 1.397596 5.618020 4.740860 1.426509 2.440903 0.000000 8.488869 8.513283 3.956789 5.735802 1.322155 4.412841 7.414752 6.626467 6.633932 4.332307 3.788305 3.798007 7.069001 7.076307 1.453709 2.495721 2.517957 0.000000 10.842029 10.108644 1.821882 7.900320 1.373349 2.378659 5.097150 8.911286 8.602658 6.513429 6.132331 5.680262 9.375076 8.896592 3.705762 4.858427 4.283664 2.364410 0.000000 11.437949 11.078580 2.649816 8.722682 2.533630 1.379492 4.802318 9.606454 9.543654 7.329654 6.759238 6.654187 10.116422 9.759398 4.491443 5.415651 5.291418 3.088335 1.411006 0.000000 13.292382 12.422229 1.843059 10.416786 3.869364 1.335879 2.617136 11.429826 11.072626 9.033031 8.625306 8.153440 11.855279 11.317589 6.220561 7.312336 6.758003 4.837611 2.522126 2.252943 0.000000 14.659027 13.659826 2.829119 11.779136 5.231969 2.452716 1.198139 12.814979 12.389493 10.402345 10.018651 9.480624 13.208995 12.631875 7.607034 8.707384 8.091095 6.232275 3.913375 3.620827 1.419111 0.000000 2.933864 5.713996 10.190416 2.135457 7.451312 10.619217 13.783563 1.103835 3.371915 2.707552 2.650483 4.098211 2.182011 3.954061 5.036256 3.976877 5.053091 6.377658 8.694352 9.241476 11.190588 12.596663 0.000000 2.963517 4.567758 11.183534 2.111632 8.513778 11.902192 14.910272 1.103917 2.566287 3.374505 3.948035 4.554229 2.169543 3.138762 6.159234 5.339274 5.798526 7.588809 9.832385 10.529578 12.353836 13.739677 1.769858 0.000000 5.722048 2.937582 9.114845 2.136404 6.845437 10.529058 12.973159 3.373126 1.103616 2.711890 4.099614 2.653864 3.957835 2.181712 5.037994 5.053319 3.976773 6.393274 8.209453 9.267898 10.620456 11.887686 4.232639 3.587304 0.000000 4.578746 2.957004 10.668795 2.111250 8.240599 11.875393 14.515890 2.566323 1.103952 3.375439 4.552663 3.949945 3.140825 2.169379 6.159264 5.797894 5.338448 7.595111 9.612624 10.559780 12.087040 13.399688 3.586886 2.308926 1.769338 0.000000 3.962823 6.797998 8.533614 2.733357 5.836632 8.876210 12.030973 2.582349 4.205850 2.202923 1.093324 3.458735 2.929524 4.995609 3.441275 2.149294 3.915811 4.644474 7.007101 7.517872 9.456961 10.850988 2.065601 3.622062 4.657748 4.720054 0.000000 6.794184 3.978437 7.224671 2.730845 4.952589 8.587647 11.049710 4.203041 2.580343 2.204161 3.457152 1.093592 4.991727 2.933848 3.438269 3.909892 2.145307 4.661900 6.293891 7.350920 8.681702 9.955251 4.654086 4.718353 2.062201 3.619164 4.383501 0.000000 2.432460 6.645926 9.947285 2.797152 7.431975 10.719666 13.582447 2.209969 3.892816 3.125823 2.949448 4.373645 1.099295 5.181788 5.112670 4.086626 5.200411 6.373056 8.673413 9.401868 11.108679 12.445124 2.566579 3.104571 4.267931 3.869656 2.435306 4.957690 0.000000 2.432068 5.690309 11.032224 2.808896 8.560586 12.052134 14.793345 2.207322 3.241948 3.765694 4.200417 4.857580 1.100120 4.592681 6.280674 5.473685 5.986690 7.645776 9.877620 10.729057 12.345275 13.668354 3.109843 2.517011 3.670764 2.733991 3.878625 5.068349 1.805996 0.000000 6.653661 2.432347 9.173939 2.802981 6.790970 10.174780 12.863817 3.897413 2.210176 3.134424 4.380055 2.955350 5.186522 1.099348 5.112690 5.201902 4.085277 6.384490 8.070146 8.904857 10.444603 11.749812 4.271697 3.873864 2.563325 3.104500 4.969458 2.440484 5.600124 5.314681 0.000000 5.691590 2.431716 10.766997 2.804730 8.246468 11.620300 14.469889 3.234971 2.207007 3.760947 4.848535 4.198235 4.588645 1.100153 6.269974 5.975522 5.465288 7.639521 9.546996 10.300762 11.986392 13.330019 3.659912 2.728991 3.109685 2.519742 5.064641 3.878831 5.306501 4.697047 1.806348 0.000000 6.266793 8.337592 6.588186 4.628426 4.032420 6.595946 9.819030 4.946559 5.949151 3.451483 2.158787 3.913863 5.227334 6.593324 2.183407 1.097275 3.439030 2.712865 4.958110 5.278948 7.265215 8.644946 4.437255 5.981456 6.083569 6.699505 2.455169 5.007164 4.471678 6.055623 6.203901 6.857148 0.000000 8.339981 6.300394 4.770462 4.640234 2.589090 6.189214 8.581105 5.958577 4.962519 3.462474 3.917546 2.169540 6.602384 5.244960 2.170262 3.427956 1.094794 2.725662 3.877106 5.024830 6.213784 7.481755 6.088103 6.710819 4.455806 5.997308 5.010331 2.473873 6.204467 6.877506 4.488208 6.065547 4.337629 0.000000 8.589109 9.383513 4.320723 6.300312 2.120205 4.214040 7.398855 6.995592 7.352682 4.920118 4.077212 4.647927 7.346431 7.841909 2.187669 2.678057 3.487776 1.109603 2.647430 2.921873 4.846548 6.223326 6.615754 7.999555 7.206253 8.263091 4.733894 5.597877 6.570469 8.020562 7.197328 8.308109 2.423453 3.820652 0.000000 11.013305 10.998423 3.710650 8.475545 2.922784 2.135030 5.703141 9.242046 9.398661 7.104806 6.405770 6.596395 9.810400 9.563840 4.358215 5.068592 5.313319 3.060012 2.212928 1.091046 3.258974 4.556445 8.766138 10.151437 9.248601 10.406117 7.069804 7.376872 9.120984 10.511791 8.718717 9.999650 4.806802 5.232015 2.668978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3722811 0.0593352 0.0524254</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= 240 240 240 240 241 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14878 NPrTT= 73654 LenC2= 10949 LenP2D= 33374.</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= 272 RedAO= T EigKep= 5.26D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36.</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">-2115.48880875225</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.58076759095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091958838700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.65048823355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069720642602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.13914260490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.511345628653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.75318043447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.614037829571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79543294714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042252512669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79841828833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002985341187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79857645683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158168505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79863225870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055801869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79863601952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003760817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79879454432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158524806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79879773571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003191391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79879441127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003324448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79879855658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004145310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79879869501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79879869791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79879869831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.79879869838</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">-2115.79879869841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2115.79879870</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">2.109186750906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.762638864675e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.649187421716e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243838 IEndB=      243838 NGot=   402653184 MDV=   402500243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500243 LenY=   402425818</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.77614267e+00 7.19240345e-01 5.48854317e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 17 16 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024042667 0.026376277 0.014229676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015487713 -0.029766779 -0.018623832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005714494 -0.020849239 -0.039085438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009521784 -0.000927749 -0.001258888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014913382 -0.000590272 -0.000215083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003362195 0.010071247 0.018539645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.080571639 -0.021842672 -0.035876388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006410321 -0.007658645 0.005618220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006112990 0.008575334 -0.004202427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015101387 0.001295513 0.000217512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004981716 0.002401324 0.001349878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001475582 -0.003559219 -0.002643727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019580176 -0.014114096 -0.016974567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012883402 0.016775181 0.020395406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017902543 0.004668950 0.005566793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002283737 0.005429879 0.004804357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004462465 -0.010296639 -0.007293148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019787464 0.001102472 0.001185559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027070426 -0.001128037 0.001108700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018305745 0.006079431 0.011543017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012936784 -0.000064448 0.000988735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073073008 0.021975257 0.035860887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003745405 -0.001796744 -0.007360638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005210273 0.002588268 -0.003470558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005802511 0.000959708 0.006302585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004635649 -0.001699812 0.004641042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001185249 0.003049573 0.000975224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260879 -0.003058801 -0.001131185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002579774 -0.003202401 0.002422974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000500304 -0.001430407 0.003279960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002580076 0.002761502 -0.002941770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000845427 0.001635824 -0.003084557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779271 0.002388087 0.001693487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001105686 0.001710915 0.001182011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004314558 0.001994173 -0.000112907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001933189 0.000147046 0.002369445</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080571639</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015561449</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">-2115.81836179410</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81836998087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008186765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81836960745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000373417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81837014840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000540946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81837018018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81837019620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81837019738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81837019744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81837019745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-2115.81837020</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">2.108248814115e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.707505550507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.622116696840e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243838 IEndB=      243838 NGot=   402653184 MDV=   402500243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500243 LenY=   402425818</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-100.711940 -100.710985 -88.140811 -14.073358 -14.035612 -14.031151 -14.026778 -9.999828 -9.991653 -9.991263 -9.984380 -9.983578 -9.981448 -9.980962 -9.976635 -9.960885 -9.953885 -9.941518 -9.937975 -9.936297 -9.935811 -9.934896 -9.190517 -9.189563 -7.741826 -7.016342 -7.015400 -7.002668 -7.002390 -7.001710 -7.001425 -5.763267 -5.759445 -5.753539 -0.917831 -0.917193 -0.885134 -0.842737 -0.809270 -0.801675 -0.790990 -0.751726 -0.729763 -0.724539 -0.709103 -0.704480 -0.673362 -0.631020 -0.611406 -0.601119 -0.589714 -0.581695 -0.552727 -0.527353 -0.518167 -0.499223 -0.483166 -0.463690 -0.459843 -0.455009 -0.438173 -0.437785 -0.430626 -0.417916 -0.413469 -0.404109 -0.402565 -0.398631 -0.385544 -0.378979 -0.373856 -0.373261 -0.362205 -0.361017 -0.355292 -0.338536 -0.328037 -0.319368 -0.311160 -0.307303 -0.295029 -0.280057 -0.279227 -0.276190 -0.275196 -0.269891 -0.259544 -0.259367 -0.241973 -0.219931 -0.201826 -0.124776 -0.087286 -0.069306 -0.057932 -0.051728 -0.046576 -0.027280 -0.022259 0.002995 0.041684 0.045557 0.057957 0.059628 0.061308 0.069878 0.079593 0.081292 0.084269 0.088035 0.092755 0.097250 0.116911 0.124128 0.129205 0.133994 0.138168 0.143561 0.153314 0.154693 0.158508 0.168000 0.175612 0.186717 0.193840 0.203221 0.208407 0.220607 0.222837 0.230141 0.237709 0.247471 0.249010 0.257695 0.264121 0.268770 0.276639 0.285254 0.291012 0.299909 0.300836 0.304651 0.308423 0.315395 0.319172 0.326105 0.331998 0.332841 0.343193 0.346639 0.349508 0.356677 0.364416 0.368597 0.376740 0.382936 0.387386 0.395882 0.400689 0.406065 0.411967 0.417196 0.422026 0.429106 0.434158 0.443589 0.446974 0.451803 0.467530 0.474672 0.486848 0.493190 0.498921 0.501938 0.525580 0.550321 0.564932 0.569159 0.578510 0.583655 0.594875 0.597834 0.600622 0.610605 0.613068 0.622442 0.635194 0.638858 0.650183 0.656339 0.660643 0.689848 0.692494 0.693911 0.705920 0.716057 0.741858 0.774026 0.789591 0.806470 0.818289 0.842710 0.847810 0.853831 0.869701 0.879842 0.896314 0.910575 0.914285 0.926164 0.934216 0.937001 0.959579 0.977786 0.982967 1.009646 1.013532 1.036663 1.047550 1.058505 1.063392 1.080062 1.090934 1.110109 1.138173 1.147590 1.190911 1.195078 1.223993 1.251970 1.284411 1.328426 1.380027 1.413651 1.435976 1.455095 1.474938 1.512040 5.067893 5.087260 5.178176 5.881129 5.882422 5.883855 5.886934 5.900713 5.901904 7.431189 8.637169 8.652226 22.271037 22.351917 22.387311 22.451406 22.462313 22.503648 22.543200 22.551037 22.572802 22.589038 22.597095 22.644675 22.652417 22.723921 22.759504 31.470354 31.493360 31.509726 31.520993 191.693918 217.510845 217.528011</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.108248814115D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4225.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-24T05:19:49.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl S N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.004445 0.005692 0.369510 -0.173102 -0.004999 0.023194 0.018555 -0.390100 -0.390354 0.477498 -0.378609 -0.357511 -0.621870 -0.621798 0.466311 -0.406251 -0.404865 -0.377476 -0.237529 -0.295048 -0.239770 -0.091283 0.246719 0.253710 0.248335 0.253370 0.238408 0.239965 0.292571 0.272708 0.293059 0.271857 0.233512 0.277735 0.228286 0.275127</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">0.74383 1.22403 0.97405 1.01221 1.08352 0.92756 1.79503 1.79426 1.79800 0.22830 0.22835 0.22805 0.82115 0.81108 0.85887 0.81707 0.81694 0.88008 0.74383 1.22403 0.97406 1.01221 1.08367 0.92744 1.79929 1.79153 1.79646 0.22796 0.22856 0.22816 0.87535 0.77643 0.83949 0.89934 0.76453 0.84859 0.74112 1.22723 0.97931 1.00588 1.10151 0.87380 1.79078 1.80463 1.79851 0.21141 0.20970 0.21007 0.60773 0.77982 0.70969 0.30425 0.78717 0.55564 1.15912 0.83115 0.80834 0.73491 0.94426 1.01204 1.12667 0.03504 0.20495 0.30565 1.15957 0.83052 0.87102 0.72069 0.94533 1.03881 0.98835 -0.05720 0.24282 0.26078 1.15982 0.83026 0.89633 0.74366 1.01637 0.86095 1.02647 0.07654 0.24705 0.11243 1.16048 0.82958 0.95729 0.77875 1.03370 0.83407 0.82143 0.16245 0.22716 0.20564 1.17432 0.81423 0.73492 0.63662 0.89137 0.84380 0.90436 0.17265 0.06591 0.15435 1.17432 0.81423 0.73494 0.63645 0.93699 0.81263 0.88983 0.20423 0.04248 0.14702 1.17443 0.81408 0.76906 0.31983 0.83093 0.90400 0.82471 -0.09137 -0.08532 0.08834 1.17429 0.81407 0.74413 0.54690 0.92759 0.88171 0.83287 0.07585 0.14926 0.22005 1.17431 0.81406 0.74591 0.54244 0.92071 0.88700 0.83088 0.03034 0.16624 0.23141 1.17447 0.81409 0.73525 0.77229 0.87423 0.81766 0.89097 0.22172 0.12024 0.16378 1.17447 0.81409 0.73520 0.77245 0.93267 0.77835 0.87212 0.26355 0.09127 0.15012 1.17431 0.81398 0.75349 0.41690 0.90425 0.88550 0.83669 -0.12885 -0.19008 0.06246 1.17440 0.81396 0.75247 0.58285 0.92766 0.88274 0.79268 0.10305 0.15635 0.21049 1.17440 0.81392 0.75362 0.59477 0.93582 0.88238 0.78404 0.10962 0.15850 0.19551 1.17446 0.81398 0.77069 0.54950 0.92205 0.87223 0.77107 0.04985 0.24627 0.21400 1.17443 0.81412 0.76397 0.51498 0.87288 0.82764 0.86553 0.02264 0.25581 0.11271 1.17435 0.81425 0.76482 0.43054 0.83947 0.83576 0.93515 0.13989 0.22603 0.12801 1.17437 0.81422 0.75557 0.50015 0.87344 0.87679 0.83815 0.02082 0.25569 0.07900 1.17456 0.81375 0.78739 0.27235 0.92700 0.80133 0.81161 0.09801 0.18703 0.21646 0.51212 0.23394 0.51302 0.23228 0.51213 0.23245 0.51300 0.23295 0.51704 0.24368 0.51685 0.24355 0.51076 0.19666 0.51018 0.21800 0.51061 0.19607 0.51024 0.21900 0.51445 0.25236 0.51030 0.21194 0.51351 0.25387 0.51000 0.21820</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl S N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.042390 -0.040946 0.301750 -0.162123 -0.000673 0.030122 -0.010547 -0.392531 -0.393135 0.451308 -0.366724 -0.343301 -0.584685 -0.584296 0.471350 -0.396655 -0.402589 -0.384104 -0.224721 -0.288259 -0.188206 -0.089491 0.253944 0.254696 0.255423 0.254057 0.239279 0.239603 0.292586 0.271819 0.293327 0.270757 0.233184 0.277757 0.232617 0.271798</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">3.93522052e+00 6.75539948e-01 4.05012681e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">10.0023 1.7171 1.0294</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.2007</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-225.6728 -160.2892 -149.4842</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8993 -3.1164 -0.9792</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-47.1907 18.1929 28.9979 -7.8993 -3.1164 -0.9792</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">488.5625 67.8796 35.4064 -143.4573 55.6805 37.4402 -41.8003 22.2732 20.2564 -19.0279</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28466.0540 -3147.6006 -666.1332 -1132.2160 -462.8691 -429.2004 -366.6263 -108.1360 -333.3100 -4643.7963 -3728.1866 -590.9684 -320.9309 -13.4605 -151.4093</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">-2115.8183702</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.474E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.547E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-35.0851623,13.5259455,21.5592168,-5.8729203,-2.3169711,-0.7280122</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14Cl2N4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.9352205 0.6755399 0.4050127</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="6.46336061"
                        y3="3.39373313"
                        z3="0.56392344">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000028760 -0.000031625 -0.000017666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018249 0.000035792 0.000020436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000085499 0.000042140 -0.000066905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033278 0.000004112 0.000002233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036365 -0.000076152 -0.000089537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000055557 0.000029697 0.000023278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000033496 -0.000009508 -0.000016341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000036676 -0.000045737 0.000027387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014770 0.000047313 -0.000033376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017053 0.000013636 0.000003649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003524 -0.000026431 -0.000017002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000039586 0.000006941 0.000011760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017545 0.000056290 -0.000011440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013340 -0.000054079 0.000008809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000054184 0.000009006 0.000010128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000025885 -0.000012541 -0.000001044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000054626 -0.000008388 -0.000013686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000069731 0.000078614 0.000072341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000520 -0.000062339 0.000076149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000029172 0.000071332 -0.000044732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000140768 -0.000061476 -0.000013330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000080959 0.000016658 0.000061488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000014473 0.000000545 0.000006652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000016779 -0.000002519 -0.000003107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005975 0.000008724 -0.000002455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000017181 -0.000002779 0.000001206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002989 0.000001273 0.000003334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000015868 0.000005999 0.000007261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003781 0.000006385 0.000010211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007939 -0.000006976 0.000003027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005123 -0.000004670 -0.000009212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000010431 0.000005363 -0.000002999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004109 -0.000004836 -0.000002800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003997 -0.000000121 -0.000000118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004431 -0.000009350 -0.000009901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001026 -0.000020295 0.000006302</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.70500209"
                        y3="-3.75027349"
                        z3="-0.95433748"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.87532718"
                        y3="-0.8121932"
                        z3="-1.25758624"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.1650595"
                        y3="-0.00255655"
                        z3="-0.06346679"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.37615162"
                        y3="-0.32095276"
                        z3="-0.17359693"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.83764007"
                        y3="-0.03122641"
                        z3="1.12708528"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-8.71971109"
                        y3="-0.8136477"
                        z3="-0.83578987"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.08055619"
                        y3="0.96192572"
                        z3="0.57847094"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.78696988"
                        y3="-1.11223382"
                        z3="-0.81391692"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.77141994"
                        y3="0.12910956"
                        z3="0.03776227"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.17700841"
                        y3="1.23783474"
                        z3="0.72451813"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.88915676"
                        y3="-0.84409775"
                        z3="-0.54436109"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.31018393"
                        y3="2.19137685"
                        z3="-0.32137635"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.91271387"
                        y3="-2.37325079"
                        z3="0.062445"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.08787251"
                        y3="0.39043233"
                        z3="0.24548996"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.78432613"
                        y3="1.35578073"
                        z3="0.8242634"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.50159898"
                        y3="-0.71118993"
                        z3="-0.44289985"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.52899233"
                        y3="0.54010037"
                        z3="0.3639934"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.73014348"
                        y3="-0.26370296"
                        z3="0.0489232"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.46462928"
                        y3="0.07776352"
                        z3="1.20428862"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.24157487"
                        y3="-0.4622737"
                        z3="-0.07108361"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.5891816"
                        y3="-0.64767296"
                        z3="-0.47538465"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.69148813"
                        y3="1.27888242"
                        z3="1.5616376"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.0487114"
                        y3="0.46645377"
                        z3="0.76772234"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.21199162"
                        y3="-1.34146304"
                        z3="-1.7276029"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.79287151"
                        y3="-0.80075441"
                        z3="-1.14535641"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.79961143"
                        y3="2.01386856"
                        z3="1.17783208"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29085252"
                        y3="-1.71144423"
                        z3="-1.07567471"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.38351782"
                        y3="2.74844124"
                        z3="-0.51991968"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.81052239"
                        y3="1.93052664"
                        z3="-1.26577214"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.936897"
                        y3="-2.75915309"
                        z3="0.39020556"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.57366799"
                        y3="-2.21610329"
                        z3="0.9277662"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3593009"
                        y3="2.21645674"
                        z3="1.35586727"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.16294952"
                        y3="-1.45723258"
                        z3="-0.89052738"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.89105255"
                        y3="1.43115873"
                        z3="0.91729844"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.00766488"
                        y3="0.37157762"
                        z3="2.15045886"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.15829999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14Cl2N4S/c16-5-7-21(8-6-17)13-3-1-12(2-4-13)10-19-15-11-20-14(9-18)22-15/h1-4,10-11H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,8,9,22,18,20,15,10,21,19,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.2,20.2/rA:36ClClSNN2N2N1CCC3C3C3CCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s3s5;s6s19;s3s6;s7s21;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s20;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256465</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Feb-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14Cl2N4S)]</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="6.46336"
                        y3="3.39373"
                        z3="0.56392"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.7050"
                        y3="-3.75027"
                        z3="-0.95434"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.87533"
                        y3="-0.81219"
                        z3="-1.25759"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.16506"
                        y3="-0.00256"
                        z3="-0.06347"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.37615"
                        y3="-0.32095"
                        z3="-0.1736"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.83764"
                        y3="-0.03123"
                        z3="1.12709"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-8.71971"
                        y3="-0.81365"
                        z3="-0.83579"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.08056"
                        y3="0.96193"
                        z3="0.57847"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.78697"
                        y3="-1.11223"
                        z3="-0.81392"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.77142"
                        y3="0.12911"
                        z3="0.03776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.17701"
                        y3="1.23784"
                        z3="0.72452"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.88916"
                        y3="-0.8441"
                        z3="-0.54436"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.31018"
                        y3="2.19138"
                        z3="-0.32138"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.91271"
                        y3="-2.37325"
                        z3="0.06245"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.08787"
                        y3="0.39043"
                        z3="0.24549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.78433"
                        y3="1.35578"
                        z3="0.82426"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5016"
                        y3="-0.71119"
                        z3="-0.4429"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.52899"
                        y3="0.5401"
                        z3="0.36399"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.73014"
                        y3="-0.2637"
                        z3="0.04892"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.46463"
                        y3="0.07776"
                        z3="1.20429"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.24158"
                        y3="-0.46227"
                        z3="-0.07108"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.58918"
                        y3="-0.64767"
                        z3="-0.47539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.69149"
                        y3="1.27888"
                        z3="1.56164"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.04871"
                        y3="0.46645"
                        z3="0.76772"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.21199"
                        y3="-1.34146"
                        z3="-1.7276"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.79287"
                        y3="-0.80075"
                        z3="-1.14536"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.79961"
                        y3="2.01387"
                        z3="1.17783"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29085"
                        y3="-1.71144"
                        z3="-1.07567"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.38352"
                        y3="2.74844"
                        z3="-0.51992"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.81052"
                        y3="1.93053"
                        z3="-1.26577"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.9369"
                        y3="-2.75915"
                        z3="0.39021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.57367"
                        y3="-2.2161"
                        z3="0.92777"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3593"
                        y3="2.21646"
                        z3="1.35587"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.16295"
                        y3="-1.45723"
                        z3="-0.89053"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.89105"
                        y3="1.43116"
                        z3="0.9173"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.00767"
                        y3="0.37158"
                        z3="2.15046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <formula concise="C15H14Cl2N4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.15829999999977</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/C15H14Cl2N4S/c16-5-7-21(8-6-17)13-3-1-12(2-4-13)10-19-15-11-20-14(9-18)22-15/h1-4,10-11H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,8,9,22,18,20,15,10,21,19,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.2,20.2/rA:36ClClSNN2N2N1CCC3C3C3CCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s3s5;s6s19;s3s6;s7s21;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s20;/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-22472.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=000256465-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000256465</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 35 32 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 34.9688527 31.9720718 14.0030740 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 3 0 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000131 0.000044 0.045982 0.017222</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">-4.074628e-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">1861.3216972114</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">620</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="6.463361"
                                 y3="3.393733"
                                 z3="0.563923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.705002"
                                 y3="-3.750273"
                                 z3="-0.954337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-4.875327"
                                 y3="-0.812193"
                                 z3="-1.257586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.165059"
                                 y3="-0.002557"
                                 z3="-0.063467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.376152"
                                 y3="-0.320953"
                                 z3="-0.173597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.83764"
                                 y3="-0.031226"
                                 z3="1.127085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-8.719711"
                                 y3="-0.813648"
                                 z3="-0.83579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.080556"
                                 y3="0.961926"
                                 z3="0.578471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.78697"
                                 y3="-1.112234"
                                 z3="-0.813917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.77142"
                                 y3="0.12911"
                                 z3="0.037762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.177008"
                                 y3="1.237835"
                                 z3="0.724518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.889157"
                                 y3="-0.844098"
                                 z3="-0.544361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.310184"
                                 y3="2.191377"
                                 z3="-0.321376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.912714"
                                 y3="-2.373251"
                                 z3="0.062445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.087873"
                                 y3="0.390432"
                                 z3="0.24549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.784326"
                                 y3="1.355781"
                                 z3="0.824263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.501599"
                                 y3="-0.71119"
                                 z3="-0.4429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.528992"
                                 y3="0.5401"
                                 z3="0.363993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.730143"
                                 y3="-0.263703"
                                 z3="0.048923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.464629"
                                 y3="0.077764"
                                 z3="1.204289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.241575"
                                 y3="-0.462274"
                                 z3="-0.071084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.589182"
                                 y3="-0.647673"
                                 z3="-0.475385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.691488"
                                 y3="1.278882"
                                 z3="1.561638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.048711"
                                 y3="0.466454"
                                 z3="0.767722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.211992"
                                 y3="-1.341463"
                                 z3="-1.727603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.792872"
                                 y3="-0.800754"
                                 z3="-1.145356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.799611"
                                 y3="2.013869"
                                 z3="1.177832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.290853"
                                 y3="-1.711444"
                                 z3="-1.075675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.383518"
                                 y3="2.748441"
                                 z3="-0.51992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.810522"
                                 y3="1.930527"
                                 z3="-1.265772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.936897"
                                 y3="-2.759153"
                                 z3="0.390206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.573668"
                                 y3="-2.216103"
                                 z3="0.927766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.359301"
                                 y3="2.216457"
                                 z3="1.355867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.16295"
                                 y3="-1.457233"
                                 z3="-0.890527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.891053"
                                 y3="1.431159"
                                 z3="0.917298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.007665"
                                 y3="0.371578"
                                 z3="2.150459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C15H14Cl2N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.15829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14Cl2N4S/c16-5-7-21(8-6-17)13-3-1-12(2-4-13)10-19-15-11-20-14(9-18)22-15/h1-4,10-11H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,8,9,22,18,20,15,10,21,19,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.2,20.2/rA:36ClClSNN2N2N1CCC3C3C3CCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s3s5;s6s19;s3s6;s7s21;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.342823 0.000000 12.230027 10.984882 0.000000 4.148566 4.148548 9.154781 0.000000 9.616643 8.813333 2.768072 6.549881 0.000000 12.781319 12.304317 2.687492 10.073342 3.709126 0.000000 15.817298 14.721079 3.867454 12.933354 6.397030 3.573709 0.000000 2.797507 4.994422 10.278045 1.476634 7.603544 10.976991 13.985713 0.000000 5.001247 2.796739 9.677130 1.476933 7.235085 10.854419 13.509999 2.515368 0.000000 4.956313 4.963847 7.812600 1.403500 5.171530 8.679185 11.562784 2.513575 2.515697 0.000000 4.800678 6.336128 7.607022 2.472213 4.895681 8.124479 11.197394 2.920282 3.834255 1.433259 0.000000 6.333313 4.814001 6.802055 2.473698 4.313236 7.947193 10.612914 3.835036 2.922649 1.436798 2.455068 0.000000 1.886593 5.988299 10.660326 2.488207 8.087855 11.459144 14.357324 1.540780 3.380857 3.290478 3.438012 4.579002 0.000000 5.992837 1.886201 9.999256 2.488982 7.575963 11.053898 13.750716 3.379032 1.540774 3.293563 4.578468 3.442153 4.597948 0.000000 7.213867 7.220971 5.159967 4.282210 2.432678 5.832223 8.782232 5.210580 5.210033 2.878714 2.465207 2.461011 5.718720 5.716408 0.000000 6.039244 7.310832 6.408266 3.750000 3.714267 6.772439 9.888828 4.321241 4.979547 2.464112 1.401222 2.816603 4.742795 5.615125 1.423941 0.000000 7.307988 6.047561 5.439232 3.750609 2.916549 6.566061 9.230245 4.980900 4.320057 2.467636 2.822864 1.397597 5.618020 4.740860 1.426509 2.440903 0.000000 8.488869 8.513282 3.956788 5.735801 1.322156 4.412842 7.414752 6.626467 6.633932 4.332307 3.788304 3.798007 7.069001 7.076307 1.453708 2.495721 2.517956 0.000000 10.842029 10.108643 1.821882 7.900319 1.373348 2.378660 5.097151 8.911285 8.602657 6.513428 6.132331 5.680262 9.375076 8.896592 3.705761 4.858427 4.283664 2.364410 0.000000 11.437949 11.078580 2.649816 8.722681 2.533630 1.379492 4.802318 9.606453 9.543654 7.329654 6.759237 6.654187 10.116421 9.759398 4.491442 5.415651 5.291418 3.088336 1.411007 0.000000 13.292382 12.422229 1.843058 10.416786 3.869364 1.335880 2.617135 11.429826 11.072626 9.033032 8.625305 8.153440 11.855279 11.317589 6.220561 7.312336 6.758003 4.837611 2.522127 2.252944 0.000000 14.659028 13.659826 2.829119 11.779135 5.231969 2.452716 1.198138 12.814979 12.389494 10.402345 10.018651 9.480625 13.208996 12.631876 7.607034 8.707385 8.091096 6.232276 3.913376 3.620828 1.419111 0.000000 2.933865 5.713995 10.190415 2.135458 7.451312 10.619216 13.783563 1.103835 3.371915 2.707551 2.650484 4.098211 2.182011 3.954061 5.036257 3.976877 5.053091 6.377658 8.694351 9.241475 11.190589 12.596664 0.000000 2.963517 4.567758 11.183533 2.111632 8.513778 11.902192 14.910272 1.103917 2.566287 3.374504 3.948035 4.554229 2.169543 3.138762 6.159234 5.339274 5.798526 7.588808 9.832385 10.529577 12.353836 13.739677 1.769858 0.000000 5.722048 2.937581 9.114846 2.136404 6.845438 10.529058 12.973159 3.373126 1.103616 2.711890 4.099614 2.653864 3.957835 2.181713 5.037995 5.053320 3.976773 6.393274 8.209453 9.267899 10.620456 11.887687 4.232639 3.587304 0.000000 4.578746 2.957004 10.668795 2.111250 8.240599 11.875394 14.515890 2.566323 1.103952 3.375439 4.552664 3.949945 3.140825 2.169380 6.159264 5.797894 5.338449 7.595111 9.612624 10.559780 12.087040 13.399689 3.586886 2.308926 1.769339 0.000000 3.962824 6.797998 8.533614 2.733358 5.836632 8.876209 12.030973 2.582349 4.205851 2.202923 1.093324 3.458735 2.929524 4.995610 3.441275 2.149294 3.915811 4.644473 7.007100 7.517871 9.456961 10.850989 2.065602 3.622062 4.657749 4.720055 0.000000 6.794184 3.978437 7.224672 2.730844 4.952590 8.587647 11.049710 4.203040 2.580343 2.204161 3.457152 1.093592 4.991727 2.933847 3.438269 3.909892 2.145307 4.661900 6.293891 7.350921 8.681702 9.955252 4.654086 4.718352 2.062201 3.619164 4.383502 0.000000 2.432461 6.645925 9.947285 2.797153 7.431975 10.719666 13.582447 2.209968 3.892816 3.125822 2.949448 4.373645 1.099295 5.181788 5.112670 4.086626 5.200411 6.373056 8.673413 9.401868 11.108679 12.445124 2.566580 3.104570 4.267931 3.869656 2.435307 4.957689 0.000000 2.432068 5.690309 11.032223 2.808897 8.560586 12.052133 14.793345 2.207322 3.241948 3.765693 4.200417 4.857580 1.100120 4.592682 6.280674 5.473685 5.986689 7.645776 9.877619 10.729057 12.345275 13.668354 3.109843 2.517010 3.670763 2.733991 3.878625 5.068349 1.805995 0.000000 6.653661 2.432347 9.173939 2.802980 6.790971 10.174780 12.863817 3.897413 2.210176 3.134424 4.380056 2.955349 5.186522 1.099348 5.112690 5.201903 4.085277 6.384489 8.070145 8.904856 10.444603 11.749812 4.271696 3.873863 2.563325 3.104500 4.969458 2.440484 5.600124 5.314681 0.000000 5.691590 2.431715 10.766997 2.804730 8.246468 11.620300 14.469889 3.234971 2.207007 3.760947 4.848536 4.198235 4.588645 1.100153 6.269974 5.975522 5.465288 7.639521 9.546996 10.300762 11.986392 13.330020 3.659912 2.728991 3.109685 2.519742 5.064641 3.878831 5.306501 4.697047 1.806348 0.000000 6.266794 8.337591 6.588185 4.628426 4.032420 6.595946 9.819030 4.946559 5.949151 3.451483 2.158787 3.913863 5.227334 6.593325 2.183408 1.097275 3.439030 2.712865 4.958109 5.278947 7.265215 8.644947 4.437255 5.981456 6.083569 6.699505 2.455168 5.007164 4.471678 6.055622 6.203901 6.857148 0.000000 8.339982 6.300394 4.770462 4.640234 2.589089 6.189213 8.581105 5.958577 4.962520 3.462475 3.917546 2.169541 6.602385 5.244960 2.170262 3.427956 1.094795 2.725661 3.877105 5.024830 6.213784 7.481755 6.088104 6.710819 4.455807 5.997309 5.010332 2.473874 6.204467 6.877506 4.488209 6.065547 4.337630 0.000000 8.589110 9.383512 4.320722 6.300312 2.120205 4.214040 7.398854 6.995593 7.352683 4.920119 4.077212 4.647927 7.346432 7.841910 2.187669 2.678057 3.487776 1.109604 2.647430 2.921872 4.846548 6.223326 6.615755 7.999555 7.206254 8.263091 4.733895 5.597878 6.570469 8.020562 7.197329 8.308110 2.423454 3.820652 0.000000 11.013306 10.998423 3.710650 8.475545 2.922785 2.135030 5.703141 9.242046 9.398661 7.104806 6.405770 6.596395 9.810400 9.563841 4.358214 5.068592 5.313319 3.060013 2.212929 1.091046 3.258975 4.556445 8.766138 10.151436 9.248602 10.406118 7.069804 7.376873 9.120984 10.511791 8.718717 9.999651 4.806802 5.232015 2.668978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14Cl2N4S</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="-6.064815"
                                 y3="-3.232137"
                                 z3="-0.300002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.904749"
                                 y3="4.005877"
                                 z3="0.127141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="5.506304"
                                 y3="0.673384"
                                 z3="-0.955498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.57977"
                                 y3="0.076935"
                                 z3="-0.008123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.969996"
                                 y3="0.051622"
                                 z3="-0.037466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.39312"
                                 y3="-0.762394"
                                 z3="1.136083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="9.339203"
                                 y3="0.351055"
                                 z3="-0.552769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.554167"
                                 y3="-0.970943"
                                 z3="0.356499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.1312"
                                 y3="1.378155"
                                 z3="-0.437172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.196671"
                                 y3="-0.153522"
                                 z3="0.053028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.671786"
                                 y3="-1.43546"
                                 z3="0.420941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2558"
                                 y3="0.88877"
                                 z3="-0.251566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.837081"
                                 y3="-1.90398"
                                 z3="-0.836567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.20111"
                                 y3="2.367408"
                                 z3="0.742013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.641469"
                                 y3="-0.617867"
                                 z3="0.180863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.288888"
                                 y3="-1.652261"
                                 z3="0.484296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.121158"
                                 y3="0.657392"
                                 z3="-0.190513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.070779"
                                 y3="-0.872844"
                                 z3="0.253849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.315851"
                                 y3="-0.137079"
                                 z3="0.160399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.015326"
                                 y3="-0.811977"
                                 z3="1.183233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.835704"
                                 y3="-0.052753"
                                 z3="0.0944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="8.196643"
                                 y3="0.158317"
                                 z3="-0.247901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.195944"
                                 y3="-1.557632"
                                 z3="1.220169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.496886"
                                 y3="-0.490528"
                                 z3="0.671321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.532481"
                                 y3="1.808798"
                                 z3="-1.258178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.147759"
                                 y3="1.22144"
                                 z3="-0.838121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3411"
                                 y3="-2.268172"
                                 z3="0.65325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.603282"
                                 y3="1.886557"
                                 z3="-0.533736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.938958"
                                 y3="-2.43895"
                                 z3="-1.176615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.309931"
                                 y3="-1.375425"
                                 z3="-1.677582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.210557"
                                 y3="2.598409"
                                 z3="1.159159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.881162"
                                 y3="2.023702"
                                 z3="1.535568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.082241"
                                 y3="-2.644991"
                                 z3="0.768486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.830672"
                                 y3="1.457409"
                                 z3="-0.425329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.37712"
                                 y3="-1.897092"
                                 z3="0.55099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.530545"
                                 y3="-1.319908"
                                 z3="2.018322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C15H14Cl2N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.15829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14Cl2N4S/c16-5-7-21(8-6-17)13-3-1-12(2-4-13)10-19-15-11-20-14(9-18)22-15/h1-4,10-11H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,8,9,22,18,20,15,10,21,19,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.2,20.2/rA:36ClClSNN2N2N1CCC3C3C3CCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s3s5;s6s19;s3s6;s7s21;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3722812 0.0593352 0.0524254</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= 14878 NPrTT= 73654 LenC2= 10949 LenP2D= 33374.</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= 272 RedAO= T EigKep= 5.26D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36.</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">-2115.51646333942</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.59435644080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077893101371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.64117708727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046820646472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.24148751232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.399689574951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.78170761226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.540220099943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.80814973475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026442122493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81693216039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008782425633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81807444577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001142285381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81812881567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054369906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81813672371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007908032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81834823588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211512173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81834954674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001310861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81834732263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002224115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81835147946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004156836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81835167239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81835168245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81835168288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81835168302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.81835168299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-2115.81835168</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">2.108248854386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.707505437917e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.622116534637e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244282 IEndB=      244282 NGot=   402653184 MDV=   402499799</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499799 LenY=   402425374</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652548 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 620000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.99D+03 5.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 7.18D+02 4.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.93D+00 2.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 6.13D-03 1.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.84D-06 2.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 4.45D-10 3.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.33D-13 7.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.65D-14 1.00D-09 XBig12= 1.87D-16 1.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 544 with 111 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 322.78 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">633.885 11.107 201.245 -8.320 -31.624 133.224</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1231.471 39.756 377.220 -26.681 -109.279 262.634</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">PT3622.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-24T05:35:02.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-100.71194 -100.71099 -88.14080 -14.07337 -14.03561 -14.03115 -14.02678 -9.99983 -9.99165 -9.99127 -9.98438 -9.98358 -9.98145 -9.98096 -9.97663 -9.96089 -9.95388 -9.94152 -9.93798 -9.93631 -9.93582 -9.93490 -9.19051 -9.18957 -7.74182 -7.01634 -7.01541 -7.00267 -7.00239 -7.00171 -7.00143 -5.76326 -5.75944 -5.75353 -0.91783 -0.91719 -0.88514 -0.84274 -0.80927 -0.80167 -0.79099 -0.75173 -0.72977 -0.72454 -0.70911 -0.70448 -0.67336 -0.63102 -0.61141 -0.60112 -0.58972 -0.58170 -0.55273 -0.52735 -0.51817 -0.49922 -0.48317 -0.46369 -0.45984 -0.45501 -0.43818 -0.43779 -0.43063 -0.41792 -0.41347 -0.40412 -0.40256 -0.39863 -0.38554 -0.37898 -0.37386 -0.37326 -0.36221 -0.36102 -0.35529 -0.33854 -0.32804 -0.31937 -0.31116 -0.30730 -0.29503 -0.28005 -0.27923 -0.27619 -0.27520 -0.26989 -0.25955 -0.25937 -0.24198 -0.21993 -0.20183</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.12478 -0.08729 -0.06931 -0.05793 -0.05173 -0.04658 -0.02728 -0.02226 0.00299 0.04168 0.04554 0.05796 0.05963 0.06131 0.06984 0.07959 0.08129 0.08426 0.08803 0.09275 0.09724 0.11691 0.12413 0.12920 0.13398 0.13817 0.14356 0.15331 0.15469 0.15848 0.16800 0.17561 0.18672 0.19382 0.20319 0.20841 0.22060 0.22282 0.23014 0.23769 0.24748 0.24904 0.25770 0.26412 0.26880 0.27663 0.28523 0.29100 0.29991 0.30084 0.30466 0.30843 0.31539 0.31917 0.32612 0.33198 0.33285 0.34317 0.34663 0.34951 0.35668 0.36441 0.36859 0.37674 0.38295 0.38738 0.39586 0.40070 0.40602 0.41195 0.41718 0.42202 0.42911 0.43414 0.44359 0.44697 0.45181 0.46752 0.47466 0.48685 0.49318 0.49891 0.50193 0.52560 0.55033 0.56493 0.56914 0.57852 0.58366 0.59488 0.59782 0.60062 0.61059 0.61307 0.62244 0.63518 0.63886 0.65018 0.65634 0.66063 0.68984 0.69246 0.69390 0.70593 0.71604 0.74185 0.77402 0.78959 0.80647 0.81829 0.84270 0.84781 0.85381 0.86969 0.87983 0.89631 0.91057 0.91427 0.92615 0.93421 0.93699 0.95960 0.97779 0.98295 1.00961 1.01352 1.03664 1.04755 1.05851 1.06338 1.08006 1.09092 1.11009 1.13816 1.14758 1.19091 1.19506 1.22400 1.25196 1.28438 1.32842 1.38004 1.41367 1.43597 1.45508 1.47494 1.51201 5.06790 5.08727 5.17820 5.88109 5.88240 5.88383 5.88693 5.90073 5.90191 7.43121 8.63717 8.65223 22.27103 22.35191 22.38731 22.45141 22.46231 22.50364 22.54319 22.55104 22.57279 22.58904 22.59709 22.64467 22.65241 22.72391 22.75950 31.47035 31.49336 31.50972 31.52099 191.69393 217.51084 217.52801</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl S N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.042377 -0.040981 0.301653 -0.161990 -0.000675 0.030049 -0.010552 -0.392682 -0.393145 0.451122 -0.366713 -0.343224 -0.584644 -0.584245 0.471349 -0.396682 -0.402558 -0.384109 -0.224736 -0.288215 -0.188065 -0.089490 0.253985 0.254739 0.255427 0.254057 0.239271 0.239606 0.292577 0.271805 0.293333 0.270748 0.233200 0.277730 0.232645 0.271789</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl S N 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="22">-0.042377 -0.040981 0.301653 -0.161990 -0.000675 0.030049 -0.010552 0.116042 0.116339 0.451122 -0.127442 -0.103618 -0.020262 -0.020164 0.471349 -0.163482 -0.124828 -0.151464 -0.224736 -0.016426 -0.188065 -0.089490</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">-3.97056946e+00 -5.40448438e-01 2.16152496e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.33885070e+02 1.11065718e+01 2.01245045e+02 -8.32026417e+00 -3.16238677e+01 1.33224384e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.5464 -2.3290 -0.0017 -0.0011 0.0010 3.0794 17.4185 24.6805 27.1493</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">17.3635 24.6352 27.0904 30.8328 45.0852 53.4268 64.1705 81.8930 106.4157 116.9194 123.9933 153.2448 160.0452 199.2279 208.7301 210.9959 243.1951 243.3725 292.7018 297.7795 351.4935 387.5028 391.1570 426.2683 433.9907 458.2499 482.4795 506.9891 521.2330 540.7920 568.2791 579.0348 615.9264 630.5895 632.3298 666.1136 692.2215 706.5993 723.2257 740.0266 760.1290 784.4194 791.7412 810.2475 811.5479 834.4291 854.3623 944.2990 949.0681 978.5621 990.5247 993.8622 998.7200 1016.4336 1034.7726 1035.6244 1042.3479 1112.0753 1117.3515 1141.2513 1184.9527 1200.2667 1218.4919 1218.5512 1255.4830 1256.6232 1259.5294 1273.8040 1278.2583 1291.4599 1319.8288 1349.9044 1352.9236 1354.1772 1380.1700 1394.5471 1430.8730 1448.7892 1460.7944 1461.3339 1469.9315 1487.7677 1507.7390 1525.6164 1549.3059 1583.2409 1630.6490 2171.4759 2971.1342 3020.3574 3024.9214 3062.9479 3063.3856 3076.0269 3081.2524 3123.2700 3146.2233 3146.8674 3149.7821 3165.1829 3170.8126 3194.4318</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">10.1681 11.8031 11.4612 13.2216 11.1002 7.7843 3.8535 4.6268 3.1235 7.2168 2.9160 7.6960 9.0295 4.8569 5.8521 4.9176 5.2629 5.4074 5.2971 3.6228 5.8192 4.6180 3.3584 3.2013 7.9215 10.4524 8.5941 4.8636 2.8894 4.5060 5.6287 6.6830 4.9459 8.6266 7.7337 7.5225 6.1083 5.4128 6.0428 3.7708 5.8744 1.1285 1.1724 1.3928 1.4130 1.5482 4.4756 1.4274 2.6580 1.5138 1.4030 2.8762 1.4446 5.8389 1.8999 4.4107 2.3375 3.3884 1.8419 1.5108 1.5915 1.1816 1.9902 1.9104 2.0097 1.4303 1.1695 1.9207 1.3207 1.1762 1.5332 1.6989 1.4934 1.3813 3.5328 1.8884 7.3130 3.4601 1.1121 1.1210 3.8818 1.1063 1.1366 3.0624 7.2349 5.8844 6.5601 12.6105 1.0872 1.0602 1.0609 1.0569 1.0571 1.1043 1.1043 1.0895 1.1114 1.1111 1.0885 1.0935 1.0961 1.0947</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0018 0.0042 0.0050 0.0074 0.0133 0.0131 0.0093 0.0183 0.0208 0.0581 0.0264 0.1065 0.1363 0.1136 0.1502 0.1290 0.1834 0.1887 0.2674 0.1893 0.4236 0.4086 0.3028 0.3427 0.8791 1.2932 1.1787 0.7366 0.4625 0.7764 1.0710 1.3202 1.1055 2.0211 1.8219 1.9666 1.7245 1.5923 1.8623 1.2167 1.9998 0.4091 0.4330 0.5387 0.5483 0.6351 1.9248 0.7499 1.4106 0.8541 0.8110 1.6739 0.8490 3.5542 1.1986 2.7872 1.4963 2.4689 1.3549 1.1593 1.3167 1.0029 1.7410 1.6713 1.8664 1.3307 1.0931 1.8362 1.2715 1.1558 1.5736 1.8240 1.6106 1.4924 3.9649 2.1637 8.8216 4.2790 1.3982 1.4105 4.9417 1.4427 1.5223 4.1995 10.2319 8.6906 10.2774 35.0343 5.6548 5.6983 5.7194 5.8418 5.8447 6.1565 6.1771 6.2618 6.4817 6.4827 6.3628 6.4547 6.4927 6.5816</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">1.1195 1.3803 0.3589 0.6408 0.0403 0.4920 0.4007 2.2504 0.4991 2.0461 1.4543 0.1734 0.3391 6.7300 9.0734 0.7125 2.6070 10.8408 1.6877 1.3412 5.3893 17.8426 4.5227 2.9027 2.9709 4.8229 10.2417 4.4670 19.8860 12.0421 14.7010 13.6774 8.3199 1.0343 3.7987 99.9324 23.3012 72.3476 13.2924 8.2907 3.6708 2.7794 11.3797 8.5681 32.6588 51.2140 15.8581 3.1473 61.0358 20.0270 8.2057 1.1753 4.4132 68.5400 0.3023 0.6386 0.0466 173.4119 73.5010 32.6759 166.6792 127.4327 24.9248 7.3369 4.0100 29.1643 25.7576 9.3909 93.9849 5.7949 51.6347 6.0170 194.2938 26.2484 1.1766 259.2384 154.2763 53.0796 7.4886 18.3273 11.5814 27.9562 5.6347 623.8937 290.2833 855.8320 333.8934 107.9608 36.9714 19.2843 30.5705 5.4322 26.0304 6.7795 5.6323 8.8360 3.4263 22.6864 4.9199 22.4060 20.6474 7.2326</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">17 17 16 7 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 1</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 17 16 7 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="36">34.96885 34.96885 31.97207 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">352.03162</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -0.0016 0.00124 0.00161 0.99999 -0.00405 -0.00123 0.00406 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.01787 0.00285 0.00252</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.37228 0.05934 0.05243</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">690666.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="102">24.98 35.44 38.98 44.36 64.87 76.87 92.33 117.83 153.11 168.22 178.40 220.48 230.27 286.64 300.32 303.58 349.90 350.16 421.13 428.44 505.72 557.53 562.79 613.30 624.42 659.32 694.18 729.44 749.94 778.08 817.63 833.10 886.18 907.28 909.78 958.39 995.95 1016.64 1040.56 1064.73 1093.65 1128.60 1139.14 1165.76 1167.63 1200.56 1229.24 1358.63 1365.50 1407.93 1425.14 1429.94 1436.93 1462.42 1488.81 1490.03 1499.70 1600.03 1607.62 1642.00 1704.88 1726.91 1753.14 1753.22 1806.36 1808.00 1812.18 1832.72 1839.13 1858.12 1898.94 1942.21 1946.55 1948.36 1985.75 2006.44 2058.70 2084.48 2101.75 2102.53 2114.90 2140.56 2169.30 2195.02 2229.10 2277.93 2346.14 3124.27 4274.79 4345.62 4352.18 4406.89 4407.52 4425.71 4433.23 4493.68 4526.71 4527.63 4531.83 4553.99 4562.09 4596.07</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.263061</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.284823</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.285768</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.207097</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-2115.555291</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-2115.533528</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-2115.532584</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-2115.611255</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">178.729</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">79.019</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">165.576</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.470</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">36.871</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">176.952</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">73.058</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">85.235</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.915</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.220</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.032</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.775</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.022</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.686</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.325</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.845</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.333</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.151</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.037</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.899</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.632</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.549</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.140</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.055</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.035</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.779</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.778</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.688</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.687</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.458</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.429</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.728</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.572</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.159</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.497</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.010</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.489</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.996</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.788</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.413</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.871</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.396</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.846</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.343</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.771</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.289</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.703</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.235</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.641</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.876</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.203</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.607</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.160</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.564</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.100</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.508</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.077</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.487</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.998</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.423</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.552278e-95</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-95.257842</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-219.339287</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.551574e+26</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">25.741604</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">59.272233</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.833047e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">9.920670</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">22.843186</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.259614e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.414328</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.374706</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.255039e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.406606</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.054341</scalar>
                     </list>
                  </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">-10.0922 -1.3737 0.5494</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.2000</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-238.0693 -158.8275 -149.6930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8324 0.7299 -2.1196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-55.8727 23.3691 32.5036 -3.8324 0.7299 -2.1196</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-898.0856 -23.0866 -3.3926 55.1040 14.7702 12.9088 -48.4689 2.7619 3.5845 7.4929</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-30252.7472 -3255.7219 -478.3830 -301.3246 170.9277 80.3252 -41.1762 -4.4390 3.7719 -4550.4890 -3642.1418 -580.7577 38.3869 -11.7838 -0.5088</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="181">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000026656 0.000046905 0.000025382</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000036012 0.000045550 0.000025706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000013019 0.000008458 -0.000013896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000032748 -0.000021084 0.000005191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000018563 0.000077396 0.000050875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000050311 0.000024598 0.000037087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000002268 -0.000044489 0.000035161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000019543 -0.000041980 -0.000057085</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000024721 0.000019220 -0.000019837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000000652 -0.000026517 0.000009467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000000465 -0.000008734 0.000015186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">0.000018890 0.000004928 0.000003586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000015872 -0.000036812 -0.000012432</array>
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                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.705002"
                        y3="-3.750273"
                        z3="-0.954337"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.875327"
                        y3="-0.812193"
                        z3="-1.257586"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.165059"
                        y3="-0.002557"
                        z3="-0.063467"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.376152"
                        y3="-0.320953"
                        z3="-0.173597"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.83764"
                        y3="-0.031226"
                        z3="1.127085"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-8.719711"
                        y3="-0.813648"
                        z3="-0.83579"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.080556"
                        y3="0.961926"
                        z3="0.578471"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.78697"
                        y3="-1.112234"
                        z3="-0.813917"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.77142"
                        y3="0.12911"
                        z3="0.037762"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.177008"
                        y3="1.237835"
                        z3="0.724518"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.889157"
                        y3="-0.844098"
                        z3="-0.544361"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.310184"
                        y3="2.191377"
                        z3="-0.321376"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.912714"
                        y3="-2.373251"
                        z3="0.062445"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.087873"
                        y3="0.390432"
                        z3="0.24549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.784326"
                        y3="1.355781"
                        z3="0.824263"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.501599"
                        y3="-0.71119"
                        z3="-0.4429"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.528992"
                        y3="0.5401"
                        z3="0.363993"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.730143"
                        y3="-0.263703"
                        z3="0.048923"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.464629"
                        y3="0.077764"
                        z3="1.204289"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.241575"
                        y3="-0.462274"
                        z3="-0.071084"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.589182"
                        y3="-0.647673"
                        z3="-0.475385"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.691488"
                        y3="1.278882"
                        z3="1.561638"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.048711"
                        y3="0.466454"
                        z3="0.767722"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.211992"
                        y3="-1.341463"
                        z3="-1.727603"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.792872"
                        y3="-0.800754"
                        z3="-1.145356"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.799611"
                        y3="2.013869"
                        z3="1.177832"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.290853"
                        y3="-1.711444"
                        z3="-1.075675"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.383518"
                        y3="2.748441"
                        z3="-0.51992"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.810522"
                        y3="1.930527"
                        z3="-1.265772"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.936897"
                        y3="-2.759153"
                        z3="0.390206"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.573668"
                        y3="-2.216103"
                        z3="0.927766"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.359301"
                        y3="2.216457"
                        z3="1.355867"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.16295"
                        y3="-1.457233"
                        z3="-0.890527"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.891053"
                        y3="1.431159"
                        z3="0.917298"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.007665"
                        y3="0.371578"
                        z3="2.150459"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.15829999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14Cl2N4S/c16-5-7-21(8-6-17)13-3-1-12(2-4-13)10-19-15-11-20-14(9-18)22-15/h1-4,10-11H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,8,9,22,18,20,15,10,21,19,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.2,20.2/rA:36ClClSNN2N2N1CCC3C3C3CCC3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s3s5;s6s19;s3s6;s7s21;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
