<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244634</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-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</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="4.86963"
                        y3="-0.30513"
                        z3="0.1604"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.47755"
                        y3="0.97985"
                        z3="-0.67382"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.13576"
                        y3="-1.01012"
                        z3="1.03103"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.88012"
                        y3="-0.60123"
                        z3="0.60779"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4014"
                        y3="0.12467"
                        z3="-0.07349"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0607"
                        y3="0.27736"
                        z3="-0.15601"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.18548"
                        y3="1.20499"
                        z3="0.36406"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.00706"
                        y3="-1.08789"
                        z3="-0.44178"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.75427"
                        y3="1.17859"
                        z3="-0.89191"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.57381"
                        y3="1.0755"
                        z3="0.43865"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.39486"
                        y3="-1.22528"
                        z3="-0.37144"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2721"
                        y3="-0.39097"
                        z3="0.4796"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.15708"
                        y3="-0.13988"
                        z3="0.06968"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.70882"
                        y3="2.14504"
                        z3="0.64815"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.39602"
                        y3="-1.92054"
                        z3="-0.79417"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.48378"
                        y3="-1.30571"
                        z3="1.22378"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.36316"
                        y3="1.93375"
                        z3="-1.55213"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.19219"
                        y3="1.90736"
                        z3="0.77848"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.87598"
                        y3="-2.16136"
                        z3="-0.65797"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C9H6ClNOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.6203999999999</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/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,11,9,5,13,6,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClSO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s5;s2s6;s7;s8;s2s3s4;s1s10s11;s7;s8;s4;s9;s10;s11;/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-16478.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=000244634.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244634</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">35 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">34.9688527 31.9720718 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">13 9 12 12 6 12 16 6 7 8 9 10 14 11 15 17 13 18 13 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.7229 1.7484 1.8033 1.1972 1.4236 1.4136 1.0163 1.4724 1.4047 1.4046 1.3546 1.3963 1.0916 1.3964 1.0913 1.0766 1.3977 1.0908 1.3977 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">9 6 6 12 6 6 7 4 4 5 5 5 10 5 5 11 2 2 6 7 7 13 8 8 13 2 2 3 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">12 12 16 16 7 8 8 5 9 9 10 14 14 11 15 15 6 17 17 13 18 18 13 19 19 3 4 4 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">93.0898 115.2348 121.9059 122.8266 119.4707 120.201 120.3255 118.522 114.0398 127.4382 120.0186 119.974 120.0072 120.02 120.1284 119.8479 111.1792 120.9497 127.8669 118.7805 120.6352 120.5843 118.7818 120.6353 120.5827 127.2689 106.4553 126.2755 118.9677 118.959 122.0733</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">12 12 9 9 12 12 16 16 6 6 16 16 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 5 5 14 14 5 5 15 15 7 7 18 18 8 8 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">9 9 12 12 6 6 6 6 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">6 17 3 4 5 9 5 9 2 3 2 3 4 9 4 9 10 14 10 14 11 15 11 15 2 17 2 17 13 18 13 18 13 19 13 19 1 11 1 11 1 10 1 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">0.2151 179.5175 179.8751 -0.2985 179.8321 -0.1827 1.8555 -178.1592 0.3228 -179.8486 178.2787 -1.8928 -120.989 59.028 59.6146 -120.3684 -179.5972 0.5567 -0.2015 179.9524 179.526 0.2268 0.1348 -179.1645 -0.0648 -179.307 179.9189 0.6767 0.1023 -179.9044 179.9484 -0.0584 0.0287 -179.8069 179.3299 -0.5056 -179.9782 0.0639 0.0285 -179.9294 179.9125 -0.1296 -0.2518 179.706</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">105</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4851 NPrTT= 24160 LenC2= 4310 LenP2D= 14526.</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= 158 RedAO= T EigKep= 7.58D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 9 out of a maximum of 105</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="51">0.00434 0.01313 0.01426 0.01704 0.01762 0.02039 0.02074 0.02091 0.02103 0.02119 0.02124 0.02127 0.02130 0.02191 0.03002 0.04909 0.12828 0.15751 0.15936 0.15995 0.16000 0.16033 0.17002 0.22005 0.22958 0.23652 0.23722 0.24569 0.24885 0.24999 0.25169 0.25331 0.28495 0.30715 0.34631 0.34671 0.34720 0.34759 0.35616 0.36494 0.40550 0.41558 0.41749 0.42269 0.44918 0.45130 0.45804 0.46031 0.48601 0.53028 1.01831</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.65062194D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068530 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000104 0.00000099</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="95">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="95">3.43998 3.40505 3.57483 2.35467 2.67522 2.64075 1.92984 2.78783 2.68785 2.68909 2.59863 2.66204 2.06907 2.66619 2.07170 2.05390 2.66396 2.06647 2.66076 2.06663 1.56867 2.07182 2.14106 2.06748 2.09966 2.11615 2.06737 2.09918 1.96052 2.22333 2.11313 2.08942 2.08031 2.11308 2.10269 2.06653 1.97414 2.09077 2.21608 2.07601 2.10604 2.10100 2.07470 2.10562 2.10280 2.20314 1.84962 2.23034 2.07972 2.08145 2.12200 0.00084 3.07613 3.12945 0.00076 -3.12138 0.00308 0.10239 -3.05634 -0.00229 -3.13071 3.06063 -0.06779 -2.65251 0.50902 0.49097 -2.63067 -3.12805 0.04128 0.01170 -3.10216 3.13742 0.04159 -0.00231 -3.09814 -0.00224 -3.07181 3.12073 0.05117 -0.01302 -3.13740 3.10098 -0.02339 -0.00546 -3.13434 3.09129 -0.03758 -3.13262 0.00496 -0.00820 3.12938 -3.14143 0.00418 -0.01254 3.13307</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="95">-0.00009 0.00011 -0.00003 0.00050 -0.00005 -0.00004 0.00000 0.00002 0.00001 0.00003 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00006 -0.00008 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00006 0.00002 0.00003 -0.00005 0.00006 0.00003 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="95">-0.00015 0.00003 -0.00016 0.00008 -0.00015 -0.00006 0.00005 -0.00002 0.00000 -0.00008 -0.00002 0.00008 0.00002 0.00006 0.00003 0.00007 0.00006 0.00004 0.00010 0.00003 -0.00002 -0.00002 0.00011 -0.00009 0.00006 -0.00005 -0.00001 -0.00012 0.00003 0.00009 0.00001 -0.00008 0.00008 -0.00002 -0.00007 0.00011 -0.00004 0.00013 -0.00012 0.00009 -0.00002 -0.00007 0.00013 -0.00009 -0.00004 0.00012 0.00005 -0.00017 0.00009 0.00012 -0.00021 0.00111 0.00059 -0.00067 -0.00102 -0.00014 0.00000 -0.00026 -0.00012 0.00080 0.00043 0.00092 0.00056 0.00115 0.00099 0.00145 0.00129 0.00001 -0.00037 -0.00028 -0.00066 0.00012 -0.00050 0.00041 -0.00021 -0.00088 -0.00032 -0.00073 -0.00017 0.00000 -0.00006 0.00039 0.00032 -0.00028 -0.00030 0.00033 0.00031 0.00000 0.00014 0.00007 0.00021 0.00014 -0.00001 0.00015 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="95">-0.00047 0.00025 -0.00013 0.00045 -0.00001 -0.00006 -0.00005 0.00001 0.00004 0.00013 0.00013 -0.00024 0.00000 -0.00014 -0.00003 -0.00006 0.00009 0.00002 -0.00007 0.00003 -0.00004 0.00011 0.00045 -0.00052 -0.00001 0.00015 -0.00014 0.00022 -0.00012 -0.00009 0.00002 0.00007 -0.00010 0.00007 0.00022 -0.00032 -0.00001 0.00017 -0.00017 0.00014 -0.00010 -0.00004 0.00007 -0.00013 0.00006 0.00010 0.00005 -0.00015 0.00005 0.00011 -0.00016 0.00057 0.00057 -0.00039 -0.00013 0.00013 0.00079 -0.00049 0.00017 -0.00033 -0.00007 0.00030 0.00056 -0.00154 -0.00231 -0.00211 -0.00288 -0.00022 0.00020 0.00034 0.00076 -0.00010 0.00082 -0.00067 0.00025 -0.00085 -0.00087 -0.00013 -0.00015 0.00009 0.00024 -0.00032 -0.00018 0.00055 0.00066 -0.00034 -0.00022 0.00003 -0.00022 -0.00012 -0.00037 -0.00034 -0.00009 -0.00046 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="95">-0.00062 0.00028 -0.00029 0.00053 -0.00015 -0.00012 0.00000 -0.00002 0.00004 0.00006 0.00011 -0.00016 0.00002 -0.00008 0.00000 0.00001 0.00015 0.00006 0.00004 0.00007 -0.00006 0.00010 0.00056 -0.00060 0.00005 0.00010 -0.00015 0.00011 -0.00009 0.00000 0.00003 -0.00001 -0.00002 0.00005 0.00016 -0.00021 -0.00005 0.00030 -0.00029 0.00023 -0.00012 -0.00011 0.00020 -0.00022 0.00002 0.00023 0.00010 -0.00032 0.00013 0.00023 -0.00037 0.00167 0.00116 -0.00105 -0.00115 -0.00001 0.00079 -0.00075 0.00005 0.00046 0.00036 0.00122 0.00112 -0.00039 -0.00132 -0.00067 -0.00160 -0.00020 -0.00017 0.00006 0.00010 0.00002 0.00031 -0.00025 0.00004 -0.00172 -0.00119 -0.00085 -0.00032 0.00010 0.00017 0.00006 0.00014 0.00027 0.00037 -0.00001 0.00009 0.00003 -0.00008 -0.00005 -0.00016 -0.00021 -0.00010 -0.00031 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="95">3.43935 3.40533 3.57454 2.35520 2.67507 2.64063 1.92984 2.78781 2.68789 2.68915 2.59874 2.66188 2.06909 2.66611 2.07170 2.05391 2.66411 2.06653 2.66080 2.06670 1.56861 2.07192 2.14162 2.06687 2.09970 2.11625 2.06723 2.09929 1.96043 2.22333 2.11316 2.08941 2.08029 2.11313 2.10285 2.06632 1.97409 2.09107 2.21579 2.07624 2.10592 2.10089 2.07490 2.10539 2.10282 2.20336 1.84972 2.23002 2.07986 2.08168 2.12164 0.00252 3.07729 3.12840 -0.00039 -3.12139 0.00387 0.10164 -3.05628 -0.00183 -3.13036 3.06186 -0.06667 -2.65290 0.50770 0.49031 -2.63227 -3.12825 0.04111 0.01177 -3.10206 3.13744 0.04190 -0.00257 -3.09810 -0.00397 -3.07300 3.11988 0.05085 -0.01292 -3.13722 3.10105 -0.02325 -0.00519 -3.13397 3.09128 -0.03749 -3.13260 0.00488 -0.00825 3.12923 3.14155 0.00408 -0.01284 3.13287</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">0.000504 0.000059 0.004083 0.000685</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">-5.002329e-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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">13 9 12 12 6 12 16 6 7 8 9 10 14 11 15 17 13 18 13 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.8204 1.8019 1.8917 1.246 1.4157 1.3974 1.0212 1.4753 1.4223 1.423 1.3751 1.4087 1.0949 1.4109 1.0963 1.0869 1.4097 1.0935 1.408 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">9 6 6 12 6 6 7 4 4 5 5 5 10 5 5 11 2 2 6 7 7 13 8 8 13 2 2 3 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">12 12 16 16 7 8 8 5 9 9 10 14 14 11 15 15 6 17 17 13 18 18 13 19 19 3 4 4 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">89.8782 118.7065 122.6734 118.4576 120.3016 121.2465 118.4518 120.2743 112.3297 127.3876 121.0733 119.7152 119.1928 121.0706 120.4753 118.4037 113.1098 119.7921 126.9722 118.9467 120.6672 120.3787 118.8715 120.6429 120.4816 126.2305 105.9756 127.7892 119.1595 119.2583 121.5818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">12 12 9 9 12 12 16 16 6 6 16 16 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 5 5 14 14 5 5 15 15 7 7 18 18 8 8 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">9 9 12 12 6 6 6 6 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">6 17 3 4 5 9 5 9 2 3 2 3 4 9 4 9 10 14 10 14 11 15 11 15 2 17 2 17 13 18 13 18 13 19 13 19 1 11 1 11 1 10 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">0.0482 176.2495 179.3043 0.0436 -178.8418 0.1766 5.8663 -175.1153 -0.1312 -179.3767 175.3615 -3.884 -151.9778 29.165 28.1308 -150.7265 -179.2239 2.365 0.6706 -177.7406 179.7609 2.3829 -0.1325 -177.5105 -0.1285 -176.0015 178.8047 2.9316 -0.7461 -179.7597 177.6732 -1.3404 -0.3131 -179.5844 177.1179 -2.1534 -179.4862 0.284 -0.4696 179.3005 180.0093 0.2394 -0.7182</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =   -0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.869626"
                                 y3="-0.305134"
                                 z3="0.160397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.477546"
                                 y3="0.979849"
                                 z3="-0.673824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.135762"
                                 y3="-1.010116"
                                 z3="1.031033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.880115"
                                 y3="-0.601225"
                                 z3="0.607794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.401402"
                                 y3="0.12467"
                                 z3="-0.073486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.060699"
                                 y3="0.277358"
                                 z3="-0.15601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.185483"
                                 y3="1.204989"
                                 z3="0.364056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.00706"
                                 y3="-1.08789"
                                 z3="-0.441777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.754268"
                                 y3="1.178592"
                                 z3="-0.891909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.573807"
                                 y3="1.075499"
                                 z3="0.438651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.394862"
                                 y3="-1.225278"
                                 z3="-0.371444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.272096"
                                 y3="-0.390965"
                                 z3="0.479601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.157078"
                                 y3="-0.13988"
                                 z3="0.069678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.70882"
                                 y3="2.145037"
                                 z3="0.648154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.396019"
                                 y3="-1.920542"
                                 z3="-0.79417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.48378"
                                 y3="-1.305713"
                                 z3="1.223775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.363163"
                                 y3="1.933752"
                                 z3="-1.552129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.192194"
                                 y3="1.90736"
                                 z3="0.778479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.875977"
                                 y3="-2.161364"
                                 z3="-0.657969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C9H6ClNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.6203999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,11,9,5,13,6,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClSO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s5;s2s6;s7;s8;s2s3s4;s1s10s11;s7;s8;s4;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3014808 0.2413827 0.2286941</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.07200 -0.06725 -0.03070 -0.01007 -0.00245 0.00996 0.03953 0.06690 0.07127 0.08897 0.10221 0.12562 0.12883 0.14489 0.14984 0.16980 0.18445 0.19634 0.21885 0.22601 0.24632 0.25007 0.26082 0.27038 0.28599 0.29130 0.30248 0.31093 0.32092 0.32714 0.33086 0.33797 0.35597 0.36562 0.37216 0.37577 0.39505 0.40147 0.40436 0.41538 0.42598 0.43724 0.46618 0.47809 0.49829 0.50947 0.51653 0.53850 0.55286 0.56557 0.57591 0.60528 0.61423 0.62647 0.64919 0.65890 0.67656 0.68360 0.69038 0.72663 0.75756 0.76189 0.77353 0.78667 0.82294 0.86253 0.87742 0.89759 0.93526 0.95175 0.95435 0.98572 1.02484 1.05852 1.10181 1.13703 1.16441 1.18527 1.22758 1.32404 1.39894 1.44030 1.61246 5.08671 5.10919 5.20773 5.85773 5.89122 5.89176 7.37839 8.83780 22.24381 22.40372 22.44990 22.54726 22.54931 22.62362 22.67632 22.68003 22.76719 31.45489 41.51646 191.63257 217.75300</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   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">7   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">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <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">12  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">13  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">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  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="158">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="158">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">0.74381 1.22405 0.97434 1.00999 1.08784 0.92518 1.78329 1.80337 1.80233 0.22823 0.22690 0.22750 0.68338 0.93555 0.91664 0.52037 0.94702 0.95776 0.74106 1.22733 0.97772 1.00760 1.09358 0.83194 1.79582 1.79942 1.80165 0.21040 0.21004 0.20979 0.67839 0.71979 0.74723 0.41143 0.59750 0.66925 1.13243 0.85925 0.97580 0.81470 1.18177 1.12847 1.10671 0.28583 0.31792 0.32600 1.15917 0.83111 0.82704 0.72959 0.96154 1.06434 1.08650 0.09316 0.33185 0.35939 1.17429 0.81392 0.75368 0.41255 0.90026 0.91784 0.81341 -0.12496 -0.17470 0.17409 1.17431 0.81405 0.76078 0.26554 0.90141 0.84977 0.84550 -0.18502 0.01935 0.07805 1.17438 0.81399 0.75512 0.54679 0.92377 0.92241 0.77533 0.07248 0.18536 0.21756 1.17437 0.81399 0.75309 0.54322 0.92773 0.91747 0.78029 0.09724 0.15385 0.22654 1.17422 0.81418 0.73853 0.71438 0.83662 0.92789 0.91412 0.06907 0.26076 0.27334 1.17436 0.81406 0.75370 0.50348 0.93196 0.90828 0.79015 0.04418 0.07105 0.21032 1.17435 0.81407 0.75359 0.50393 0.92335 0.91770 0.78936 0.00720 0.11457 0.19808 1.17441 0.81422 0.78383 0.36553 0.85731 0.85641 0.84122 0.12332 0.17250 0.17428 1.17439 0.81399 0.75681 0.60016 0.79851 0.95214 0.84587 -0.06026 0.04711 0.21923 0.51470 0.22370 0.51593 0.22121 0.48704 0.16778 0.50909 0.19180 0.51277 0.22632 0.51284 0.22586</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4042 0.6121 -0.5748</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5062</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.7600 -81.1151 -89.7435</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2627 4.4311 1.2481</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.2205 14.4245 5.7960 -3.2627 4.4311 1.2481</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.2023 -16.5828 3.5628 7.4181 19.0229 -20.7565 -6.8502 -3.1380 -3.1581 2.3600</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5457.1843 -482.7944 -261.4685 36.0659 63.9506 115.7590 44.6182 -39.3456 30.6878 -904.5223 -898.5491 -117.4519 63.4533 -0.3325 31.1978</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.007453"
                                 y3="-0.338745"
                                 z3="0.081975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.564053"
                                 y3="1.195937"
                                 z3="-0.420508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.207565"
                                 y3="-1.344303"
                                 z3="0.604485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.927467"
                                 y3="-0.731584"
                                 z3="0.349419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.389005"
                                 y3="0.149683"
                                 z3="-0.029494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.075984"
                                 y3="0.318423"
                                 z3="-0.070792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.237049"
                                 y3="1.279171"
                                 z3="0.138296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.987982"
                                 y3="-1.134764"
                                 z3="-0.157443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.777946"
                                 y3="1.417186"
                                 z3="-0.507795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.638489"
                                 y3="1.138744"
                                 z3="0.163794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.389722"
                                 y3="-1.291277"
                                 z3="-0.122422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.310363"
                                 y3="-0.545497"
                                 z3="0.273499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.197607"
                                 y3="-0.14898"
                                 z3="0.03564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.797264"
                                 y3="2.272376"
                                 z3="0.275955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.368231"
                                 y3="-2.022686"
                                 z3="-0.328821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.57469"
                                 y3="-1.592291"
                                 z3="0.770884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.366862"
                                 y3="2.327339"
                                 z3="-0.936665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.284127"
                                 y3="2.011206"
                                 z3="0.29709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.842899"
                                 y3="-2.280939"
                                 z3="-0.2282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C9H6ClNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.6203999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,11,9,5,13,6,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClSO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s5;s2s6;s7;s8;s2s3s4;s1s10s11;s7;s8;s4;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 8.722297 0.000000 9.284435 2.813812 0.000000 6.951185 2.643206 2.374728 0.000000 4.645541 4.107823 4.874667 2.507239 0.000000 6.120737 2.661356 3.609357 1.415667 1.475254 0.000000 4.103264 4.834229 6.061664 3.755246 1.422349 2.513340 0.000000 4.104524 5.120780 5.255298 2.986521 1.423006 2.525711 2.444704 0.000000 7.033688 1.801874 3.842661 2.318272 2.555585 1.375137 3.086531 3.779624 0.000000 2.793145 6.230265 7.295765 4.937665 2.464910 3.811203 1.408689 2.827756 4.475875 0.000000 2.793137 6.459297 6.637424 4.378814 2.467360 3.821638 2.829104 1.410885 4.985352 2.459432 0.000000 8.322589 1.891717 1.246040 1.397424 3.776295 2.420194 4.901698 4.359898 2.609760 6.183651 5.762283 0.000000 1.820357 6.909191 7.522564 5.167618 2.825188 4.300393 2.427745 2.427240 5.244457 1.409706 1.408014 6.524376 0.000000 4.957950 4.545863 6.183576 4.056270 2.183071 2.728960 1.094904 3.439885 2.824415 2.165135 3.923550 4.981266 3.417947 0.000000 4.952453 5.082401 4.719023 2.719777 2.192992 2.762812 3.446057 1.096297 4.058427 3.923185 2.159626 4.009605 3.413059 4.358599 0.000000 6.735770 3.626457 2.649758 1.021225 2.744299 2.146615 4.068334 2.763768 3.276170 5.057469 4.074944 2.087038 5.039698 4.561444 2.273661 0.000000 6.984091 2.524705 4.891390 3.365308 2.940785 2.206828 3.005753 4.258948 1.086875 4.320487 5.279138 3.673537 5.283173 2.481312 4.722578 4.280469 0.000000 2.922054 6.933771 8.214584 5.889512 3.457407 4.691634 2.179821 3.921226 5.159969 1.093530 3.447078 7.072806 2.177670 2.500629 5.016623 6.067766 4.822219 0.000000 2.924659 7.292097 7.160984 5.048815 3.459624 4.705221 3.922685 2.181614 5.925075 3.448141 1.093613 6.412962 2.177310 5.017118 2.490140 4.581211 6.281739 4.346623 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2212247 0.2353340 0.2152276</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= 150 151 151 151 151 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4851 NPrTT= 24160 LenC2= 4288 LenP2D= 14395.</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= 158 RedAO= T EigKep= 7.96D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 149 151 152 152 152 MxSgAt= 19 MxSgA2= 19.</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">-1333.59607436002</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.36298357030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.233090789713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.75943955793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.396455987624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.78285790248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023418344556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86317867687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080320774389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86835139792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005172721052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86940520695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001053809025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86954165719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136450237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86956600987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024352685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86956770600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001696131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86955997891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007727095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86956012687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86955999434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86956023560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86956025288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86956025323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86956025327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86956025332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.86956025330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1333.86956025</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.330097412761e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.903914852300e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361752091112e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81000777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95376 IEndB=       95376 NGot=   939524096 MDV=   860533080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533080 LenY=   860507675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.33931726e+00 2.40821209e-01 -2.26134502e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">17 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046039947 -0.004468527 0.002456732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035899570 0.021472604 -0.016584726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062384619 -0.041432972 0.037497367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003162661 0.016233295 -0.016396829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012232795 0.004249295 -0.001924104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010952692 -0.016196809 0.013016730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316530 0.007075402 0.000732017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002497982 -0.007394542 0.000236744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009197400 0.004790714 -0.000800746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002426399 0.007260561 0.001823079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000543438 -0.008035705 -0.002041783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062371572 0.014315420 -0.015647592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022242692 0.002617505 -0.000992828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463262 0.001198333 0.000897714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001492170 -0.001808503 -0.001470292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002266085 -0.003060889 0.003342544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003532106 0.003576515 -0.004193722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001885015 0.001037014 0.000647123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001684476 -0.001428713 -0.000597428</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062384619</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017639945</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">-1333.88635515058</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88638109092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025940332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88638115557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88638127902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88638133212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88638134642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88638134657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88638134667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88638134669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1333.88638135</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">1.329267288214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.870629885253e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.345514540687e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81000777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95376 IEndB=       95376 NGot=   939524096 MDV=   860533080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533080 LenY=   860507675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-100.718064 -88.126323 -18.770480 -14.074969 -10.041847 -9.987106 -9.983417 -9.957022 -9.948476 -9.943966 -9.942916 -9.942027 -9.941205 -9.197057 -7.727501 -7.022855 -7.009118 -7.008672 -5.749419 -5.745423 -5.738363 -0.985626 -0.910757 -0.830378 -0.786693 -0.761023 -0.723210 -0.713353 -0.662540 -0.596750 -0.576576 -0.572602 -0.557346 -0.507932 -0.456439 -0.445935 -0.437421 -0.424111 -0.416320 -0.409948 -0.408703 -0.380661 -0.373179 -0.359507 -0.343666 -0.334973 -0.329786 -0.301438 -0.283266 -0.275834 -0.261881 -0.247482 -0.242161 -0.199650 -0.087850 -0.073201 -0.043327 -0.032245 -0.026054 -0.007403 0.017210 0.049402 0.070829 0.084486 0.098805 0.125720 0.131112 0.136676 0.150164 0.161639 0.181959 0.186254 0.206464 0.225716 0.235175 0.243699 0.262727 0.272073 0.278614 0.293067 0.303401 0.307055 0.320506 0.324797 0.333612 0.336993 0.350038 0.366673 0.371183 0.375616 0.385085 0.396188 0.401776 0.407393 0.417213 0.447360 0.466227 0.468496 0.482462 0.499082 0.503404 0.521182 0.541531 0.564023 0.567881 0.588283 0.603954 0.610199 0.632117 0.665404 0.676473 0.689643 0.704166 0.731020 0.748047 0.774159 0.776199 0.788205 0.821937 0.852617 0.877201 0.909278 0.921949 0.941203 0.953955 0.977590 1.012248 1.050517 1.089997 1.146553 1.155786 1.204349 1.219589 1.305449 1.367354 1.426979 1.615093 5.081045 5.098951 5.186937 5.860329 5.891368 5.894626 7.373205 8.790916 22.230554 22.389876 22.440774 22.538493 22.546309 22.608461 22.666701 22.673230 22.745909 31.447181 41.507503 191.621463 217.692341</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">137.016887 121.095977 29.117297 22.044529 15.957859 15.956631 15.955744 15.954581 15.954080 15.954725 15.954788 15.954678 15.954652 21.398115 18.392421 20.479048 20.497547 20.497698 17.454859 17.459766 17.471411 2.494610 2.075010 1.825953 2.241607 1.971674 2.052608 1.623517 2.114157 1.583841 1.649409 1.699139 1.647301 1.329127 1.611803 1.576685 1.566702 1.404529 1.324650 1.567036 1.404226 2.166810 1.235823 1.910044 1.397661 1.797289 1.738240 1.804977 2.385480 1.713493 1.148504 1.925595 2.312362 1.810492 1.585144 1.387796 2.184946 2.357457 2.515364 1.862310 2.253554 1.589743 1.728574 1.264583 1.281065 1.501035 1.649860 1.627871 1.384035 1.293684 0.992047 1.361655 1.424995 1.585425 1.315932 1.441363 1.319314 2.277532 1.459348 1.530648 1.706945 1.419936 1.542413 1.561970 1.484618 1.809997 2.071189 2.087513 1.467669 1.904441 1.926439 1.830257 2.223291 2.245872 2.181486 1.642964 2.296497 1.668691 2.829185 2.622826 2.584457 2.609542 2.323908 2.503499 2.568445 3.240708 2.232060 2.668892 2.802779 2.569700 2.958902 2.401808 2.487254 2.607263 2.597640 2.919685 2.662411 2.695444 2.868125 2.728630 2.913741 2.685150 2.872489 3.059489 3.077222 2.979617 3.073027 3.020409 3.357821 2.605487 2.949373 2.785009 2.776586 2.697557 3.804973 2.971370 5.094116 13.838389 13.890389 13.872490 16.518685 16.514803 16.580670 29.747964 34.859424 57.408255 57.398077 57.405187 57.407651 57.401433 57.403673 57.396727 57.392453 57.381266 80.074387 105.846580 495.205072 561.918212</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.329267288214D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT932.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T07:08:53.000+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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl S O N C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.002457 0.270056 -0.128890 -0.443682 0.339622 0.476262 -0.387207 -0.387789 -0.723120 -0.201550 -0.196191 -0.163008 -0.147944 0.261602 0.262864 0.345183 0.299113 0.260919 0.261304</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-9.98711 -9.98342 -9.95702 -9.94848 -9.94397 -9.94292 -9.94203 -9.94120 -9.19706 -7.72750 -7.02286 -7.00912 -7.00867 -5.74942 -5.74542 -5.73836 -0.98563 -0.91076 -0.83038 -0.78669 -0.76102 -0.72321 -0.71335 -0.66254 -0.59675 -0.57658 -0.57260 -0.55735 -0.50793 -0.45644 -0.44593 -0.43742 -0.42411 -0.41632 -0.40995 -0.40870 -0.38066 -0.37318 -0.35951 -0.34367 -0.33497 -0.32979 -0.30144 -0.28327 -0.27583 -0.26188 -0.24748 -0.24216 -0.19965</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.08785 -0.07320 -0.04333 -0.03224 -0.02605 -0.00740 0.01721 0.04940 0.07083 0.08449 0.09880 0.12572 0.13111 0.13668 0.15016 0.16164 0.18196 0.18625 0.20646 0.22572 0.23518 0.24370 0.26273 0.27207 0.27861 0.29307 0.30340 0.30706 0.32051 0.32480 0.33361 0.33699 0.35004 0.36667 0.37118 0.37562 0.38508 0.39619 0.40178 0.40739 0.41721 0.44736 0.46623 0.46850 0.48246 0.49908 0.50340 0.52118 0.54153 0.56402 0.56788 0.58828 0.60395 0.61020 0.63212 0.66540 0.67647 0.68964 0.70417 0.73102 0.74805 0.77416 0.77620 0.78821 0.82194 0.85262 0.87720 0.90928 0.92195 0.94120 0.95396 0.97759 1.01225 1.05052 1.09000 1.14655 1.15579 1.20435 1.21959 1.30545 1.36735 1.42698 1.61509 5.08105 5.09895 5.18694 5.86033 5.89137 5.89463 7.37321 8.79092 22.23055 22.38988 22.44077 22.53849 22.54631 22.60846 22.66670 22.67323 22.74591 31.44718 41.50750 191.62146 217.69234</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="158">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="158">0.74384 1.22402 0.97464 1.01032 1.08923 0.92834 1.78187 1.80319 1.80240 0.22887 0.22719 0.22784 0.65838 0.92988 0.91340 0.56086 0.96215 0.97640 0.74110 1.22726 0.97878 1.00699 1.09723 0.86057 1.79399 1.79462 1.80561 0.21098 0.21105 0.20975 0.65006 0.65339 0.79008 0.41719 0.50615 0.82316 1.13255 0.85915 0.98099 0.84065 1.15820 1.13130 1.08234 0.30229 0.30979 0.36978 1.15914 0.83114 0.82549 0.72948 0.96185 1.02391 1.13622 0.09042 0.26404 0.41773 1.17433 0.81394 0.75421 0.43515 0.89198 0.92356 0.79629 -0.11660 -0.26328 0.21127 1.17433 0.81408 0.76273 0.26454 0.89380 0.84541 0.84857 -0.19587 -0.08984 0.15261 1.17438 0.81403 0.75286 0.56292 0.91555 0.93297 0.76328 0.06375 0.15984 0.23113 1.17437 0.81405 0.75019 0.55370 0.91976 0.92275 0.77206 0.11280 0.11049 0.24669 1.17430 0.81419 0.73351 0.76067 0.82027 0.94204 0.86889 0.08204 0.22914 0.29348 1.17438 0.81408 0.75397 0.52375 0.92697 0.92098 0.76845 0.04579 0.05516 0.22629 1.17438 0.81408 0.75372 0.52706 0.91315 0.93385 0.76894 0.00304 0.10570 0.22254 1.17454 0.81424 0.77873 0.40932 0.84427 0.85069 0.79209 0.11022 0.15053 0.19247 1.17451 0.81400 0.75210 0.63739 0.75535 0.95105 0.82510 -0.04271 -0.00477 0.24449 0.51432 0.23659 0.51528 0.24935 0.48603 0.16628 0.50654 0.21210 0.51081 0.22896 0.51087 0.22840</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl S O N C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.042840 0.222032 -0.167024 -0.439414 0.379154 0.529649 -0.370714 -0.376859 -0.718533 -0.209824 -0.216472 -0.117098 -0.106518 0.249086 0.235370 0.347684 0.281358 0.260230 0.260731</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.18517963e+00 3.56351677e-01 -1.14710565e-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">3.0124 0.9058 -0.2916</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1591</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.1515 -79.6565 -92.2288</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2133 2.5057 -0.2449</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.4725 17.0224 4.4501 -4.2133 2.5057 -0.2449</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.6209 -14.2751 4.0444 12.8239 28.8247 -12.4818 -12.0895 -6.9725 -3.3729 0.5816</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5748.9217 -586.2131 -154.3718 9.2717 39.4621 109.8555 36.7394 -30.9821 41.6168 -981.2454 -906.8078 -135.2167 45.1267 5.0182 43.0262</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">-1333.8863813</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.818E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.115E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.9643001,12.6557507,3.3085494,-3.1324732,1.8628907,-0.1820502</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H6Cl1N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1851796 0.3563517 -0.1147106</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.0074535"
                        y3="-0.33874465"
                        z3="0.08197542">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000089924 0.000019305 -0.000000232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000109459 -0.000090683 -0.000065706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000333279 -0.000350122 0.000157754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000059216 0.000088631 0.000040657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020642 0.000029282 -0.000035819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000033008 -0.000110764 -0.000055756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000052092 0.000009059 0.000007043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000038099 -0.000027795 0.000009358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000055093 0.000089204 0.000054893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000101137 -0.000000747 -0.000012788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000061562 0.000041311 0.000016349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000382412 0.000378225 -0.000129924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000183594 -0.000038579 0.000002253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006806 0.000004017 -0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019625 -0.000007703 -0.000003001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000067010 -0.000036384 -0.000012382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000028787 0.000003055 0.000031964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004398 0.000014090 0.000007207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000488 -0.000013402 -0.000010967</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.56405279"
                        y3="1.19593679"
                        z3="-0.42050757"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.20756531"
                        y3="-1.34430288"
                        z3="0.60448536"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.9274669"
                        y3="-0.7315837"
                        z3="0.34941945"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.38900515"
                        y3="0.14968255"
                        z3="-0.02949385"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0759843"
                        y3="0.31842317"
                        z3="-0.07079155"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.2370491"
                        y3="1.27917127"
                        z3="0.13829637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.987982"
                        y3="-1.13476404"
                        z3="-0.15744278"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.77794588"
                        y3="1.41718643"
                        z3="-0.50779472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.63848884"
                        y3="1.13874396"
                        z3="0.16379425"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.38972168"
                        y3="-1.29127695"
                        z3="-0.12242178"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.31036259"
                        y3="-0.54549697"
                        z3="0.27349855"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19760749"
                        y3="-0.14898032"
                        z3="0.03563987"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.79726429"
                        y3="2.27237582"
                        z3="0.27595469"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.36823142"
                        y3="-2.02268638"
                        z3="-0.32882092"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.57469029"
                        y3="-1.59229115"
                        z3="0.77088409"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.36686229"
                        y3="2.32733912"
                        z3="-0.93666457"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.28412734"
                        y3="2.0112064"
                        z3="0.29708967"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.84289856"
                        y3="-2.28093947"
                        z3="-0.22819999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.6203999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,11,9,5,13,6,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClSO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s5;s2s6;s7;s8;s2s3s4;s1s10s11;s7;s8;s4;s9;s10;s11;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244634</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-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H6ClNOS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.00745"
                        y3="-0.33875"
                        z3="0.08198"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.56405"
                        y3="1.19594"
                        z3="-0.42051"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.20756"
                        y3="-1.3443"
                        z3="0.60449"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.92747"
                        y3="-0.73158"
                        z3="0.34942"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.38901"
                        y3="0.14968"
                        z3="-0.02949"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.07598"
                        y3="0.31842"
                        z3="-0.07079"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.23705"
                        y3="1.27917"
                        z3="0.1383"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.98798"
                        y3="-1.13476"
                        z3="-0.15744"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.77795"
                        y3="1.41719"
                        z3="-0.5078"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.63849"
                        y3="1.13874"
                        z3="0.16379"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.38972"
                        y3="-1.29128"
                        z3="-0.12242"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.31036"
                        y3="-0.5455"
                        z3="0.2735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19761"
                        y3="-0.14898"
                        z3="0.03564"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.79726"
                        y3="2.27238"
                        z3="0.27596"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.36823"
                        y3="-2.02269"
                        z3="-0.32882"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.57469"
                        y3="-1.59229"
                        z3="0.77088"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.36686"
                        y3="2.32734"
                        z3="-0.93667"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.28413"
                        y3="2.01121"
                        z3="0.29709"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.8429"
                        y3="-2.28094"
                        z3="-0.2282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C9H6ClNOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.6203999999999</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/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,11,9,5,13,6,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClSO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s5;s2s6;s7;s8;s2s3s4;s1s10s11;s7;s8;s4;s9;s10;s11;/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-16993.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=000244634-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244634</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">35 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">34.9688527 31.9720718 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000429 0.000118 0.010126 0.002860</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.318633e-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">861.9616924619</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.007453"
                                 y3="-0.338745"
                                 z3="0.081975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.564053"
                                 y3="1.195937"
                                 z3="-0.420508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.207565"
                                 y3="-1.344303"
                                 z3="0.604485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.927467"
                                 y3="-0.731584"
                                 z3="0.349419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.389005"
                                 y3="0.149683"
                                 z3="-0.029494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.075984"
                                 y3="0.318423"
                                 z3="-0.070792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.237049"
                                 y3="1.279171"
                                 z3="0.138296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.987982"
                                 y3="-1.134764"
                                 z3="-0.157443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.777946"
                                 y3="1.417186"
                                 z3="-0.507795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.638489"
                                 y3="1.138744"
                                 z3="0.163794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.389722"
                                 y3="-1.291277"
                                 z3="-0.122422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.310363"
                                 y3="-0.545497"
                                 z3="0.273499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.197607"
                                 y3="-0.14898"
                                 z3="0.03564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.797264"
                                 y3="2.272376"
                                 z3="0.275955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.368231"
                                 y3="-2.022686"
                                 z3="-0.328821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.57469"
                                 y3="-1.592291"
                                 z3="0.770884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.366862"
                                 y3="2.327339"
                                 z3="-0.936665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.284127"
                                 y3="2.011206"
                                 z3="0.29709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.842899"
                                 y3="-2.280939"
                                 z3="-0.2282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C9H6ClNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.6203999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,11,9,5,13,6,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClSO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s5;s2s6;s7;s8;s2s3s4;s1s10s11;s7;s8;s4;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 8.722296 0.000000 9.284434 2.813812 0.000000 6.951184 2.643206 2.374727 0.000000 4.645541 4.107823 4.874667 2.507239 0.000000 6.120736 2.661357 3.609357 1.415668 1.475253 0.000000 4.103263 4.834229 6.061664 3.755246 1.422348 2.513340 0.000000 4.104524 5.120781 5.255297 2.986521 1.423007 2.525711 2.444704 0.000000 7.033688 1.801874 3.842660 2.318272 2.555585 1.375137 3.086531 3.779623 0.000000 2.793145 6.230265 7.295765 4.937665 2.464910 3.811203 1.408689 2.827756 4.475875 0.000000 2.793136 6.459298 6.637424 4.378814 2.467361 3.821638 2.829104 1.410885 4.985353 2.459432 0.000000 8.322589 1.891718 1.246039 1.397424 3.776295 2.420195 4.901699 4.359899 2.609760 6.183651 5.762283 0.000000 1.820357 6.909191 7.522563 5.167617 2.825188 4.300392 2.427744 2.427240 5.244457 1.409705 1.408014 6.524376 0.000000 4.957950 4.545863 6.183576 4.056271 2.183071 2.728960 1.094905 3.439885 2.824415 2.165135 3.923551 4.981266 3.417947 0.000000 4.952453 5.082401 4.719022 2.719776 2.192992 2.762811 3.446056 1.096297 4.058427 3.923185 2.159626 4.009605 3.413059 4.358599 0.000000 6.735769 3.626458 2.649758 1.021225 2.744299 2.146615 4.068334 2.763767 3.276169 5.057469 4.074944 2.087039 5.039697 4.561444 2.273661 0.000000 6.984091 2.524705 4.891390 3.365308 2.940785 2.206828 3.005753 4.258948 1.086875 4.320487 5.279138 3.673538 5.283172 2.481312 4.722578 4.280469 0.000000 2.922054 6.933771 8.214583 5.889512 3.457406 4.691633 2.179821 3.921225 5.159969 1.093529 3.447078 7.072806 2.177670 2.500629 5.016622 6.067765 4.822218 0.000000 2.924657 7.292097 7.160984 5.048815 3.459625 4.705221 3.922685 2.181614 5.925075 3.448141 1.093613 6.412963 2.177310 5.017118 2.490141 4.581211 6.281738 4.346622 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H6ClNOS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.897818"
                                 y3="0.140679"
                                 z3="0.014024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.745355"
                                 y3="-1.007354"
                                 z3="-0.22268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.248343"
                                 y3="1.699017"
                                 z3="0.360499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.005102"
                                 y3="0.934068"
                                 z3="0.211989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.259563"
                                 y3="-0.117941"
                                 z3="-0.013438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.212472"
                                 y3="-0.214568"
                                 z3="-0.025682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.049866"
                                 y3="-1.245879"
                                 z3="0.341883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.922629"
                                 y3="1.093749"
                                 z3="-0.355634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.973826"
                                 y3="-1.332986"
                                 z3="-0.271615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.456842"
                                 y3="-1.176463"
                                 z3="0.343318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.330817"
                                 y3="1.180584"
                                 z3="-0.347518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.396353"
                                 y3="0.810268"
                                 z3="0.168529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.080271"
                                 y3="0.040498"
                                 z3="0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.560833"
                                 y3="-2.17754"
                                 z3="0.644657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.347858"
                                 y3="1.971375"
                                 z3="-0.673876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.604834"
                                 y3="1.833746"
                                 z3="0.482665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.613881"
                                 y3="-2.322429"
                                 z3="-0.541319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.057924"
                                 y3="-2.046616"
                                 z3="0.621419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.833322"
                                 y3="2.113414"
                                 z3="-0.618269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C9H6ClNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.6203999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,11,9,5,13,6,12,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClSO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s5;s2s6;s7;s8;s2s3s4;s1s10s11;s7;s8;s4;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2212246 0.2353341 0.2152276</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= 4851 NPrTT= 24160 LenC2= 4288 LenP2D= 14395.</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= 158 RedAO= T EigKep= 7.96D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19.</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">-1333.62188677277</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.23477610520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.387110667566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.75181021865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.517034113450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.77008321184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018272993190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.87697476551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106891553666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88399824565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007023480138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88620526493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002207019286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88634545720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140192272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88636402552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018568315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88640555542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041529896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88640383466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001720754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88640594998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002115315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88640592955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88640601168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88640601651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88640601690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88640601692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.88640601694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1333.88640602</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.329267242213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.870629749945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.345514409253e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81001033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95632 IEndB=       95632 NGot=   939524096 MDV=   860532824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860532824 LenY=   860507419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523744 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=80911318.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 9.36D-15 1.67D-09 XBig12= 5.88D+02 1.68D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 9.36D-15 1.67D-09 XBig12= 1.39D+02 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 9.36D-15 1.67D-09 XBig12= 1.67D+00 1.62D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 9.36D-15 1.67D-09 XBig12= 1.70D-03 6.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 9.36D-15 1.67D-09 XBig12= 3.96D-07 6.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.36D-15 1.67D-09 XBig12= 5.76D-11 9.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.36D-15 1.67D-09 XBig12= 1.92D-14 2.62D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 296 with 60 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 139.55 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">236.736 -3.547 127.290 -1.265 -1.929 54.620</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">433.885 -17.658 310.048 -4.908 0.529 85.819</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">PT707.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T07:11:58.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-100.71806 -88.12633 -18.77048 -14.07497 -10.04185 -9.98711 -9.98341 -9.95703 -9.94848 -9.94397 -9.94292 -9.94203 -9.94121 -9.19705 -7.72751 -7.02285 -7.00911 -7.00867 -5.74943 -5.74543 -5.73837 -0.98563 -0.91076 -0.83038 -0.78669 -0.76103 -0.72321 -0.71335 -0.66254 -0.59675 -0.57658 -0.57260 -0.55735 -0.50793 -0.45644 -0.44594 -0.43742 -0.42411 -0.41632 -0.40995 -0.40870 -0.38066 -0.37318 -0.35951 -0.34367 -0.33497 -0.32979 -0.30144 -0.28327 -0.27584 -0.26188 -0.24748 -0.24216 -0.19965</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.08785 -0.07320 -0.04333 -0.03225 -0.02606 -0.00740 0.01721 0.04940 0.07083 0.08448 0.09880 0.12572 0.13111 0.13667 0.15016 0.16164 0.18195 0.18624 0.20645 0.22569 0.23510 0.24370 0.26268 0.27207 0.27862 0.29304 0.30341 0.30707 0.32049 0.32479 0.33359 0.33699 0.35003 0.36666 0.37116 0.37561 0.38506 0.39618 0.40178 0.40737 0.41721 0.44738 0.46623 0.46849 0.48247 0.49906 0.50342 0.52116 0.54154 0.56401 0.56787 0.58828 0.60392 0.61018 0.63213 0.66539 0.67645 0.68964 0.70417 0.73103 0.74804 0.77414 0.77620 0.78821 0.82194 0.85263 0.87720 0.90929 0.92192 0.94120 0.95394 0.97759 1.01219 1.05050 1.09000 1.14654 1.15577 1.20435 1.21956 1.30545 1.36739 1.42696 1.61510 5.08103 5.09893 5.18692 5.86034 5.89135 5.89463 7.37319 8.79093 22.23055 22.38988 22.44077 22.53849 22.54631 22.60846 22.66670 22.67323 22.74591 31.44718 41.50750 191.62145 217.69235</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl S O N C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.042807 0.222065 -0.167028 -0.439425 0.379172 0.529606 -0.370705 -0.376876 -0.718562 -0.209808 -0.216470 -0.117109 -0.106540 0.249081 0.235389 0.347688 0.281385 0.260213 0.260728</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl S O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.042807 0.222065 -0.167028 -0.091736 0.379172 0.529606 -0.121624 -0.141487 -0.437177 0.050405 0.044259 -0.117109 -0.106540</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.16430252e+00 -4.31787710e-01 -5.32672111e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.36735742e+02 -3.54699725e+00 1.27289533e+02 -1.26468674e+00 -1.92905109e+00 5.46196671e+01</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">-2.8913 0.0034 0.0035 0.0037 4.1174 7.1530 49.3915 54.9209 88.5115</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="51">49.3862 54.9177 88.5111 157.2576 212.5581 236.1185 253.2796 324.6437 354.6087 408.8354 416.8444 457.6702 494.3334 530.6604 545.9237 598.0639 617.8288 629.5720 660.8770 693.9545 705.6909 734.0260 786.9893 827.2713 836.6732 898.3744 951.3894 965.8945 998.0735 1044.1533 1076.7438 1113.6859 1133.6375 1191.6074 1203.6812 1296.4922 1298.8926 1357.6365 1393.8335 1416.6314 1480.6702 1568.2768 1596.0143 1608.0056 1695.2289 3132.4258 3148.1490 3172.5125 3176.9316 3244.8928 3565.4102</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">5.1327 9.9643 9.2638 8.1795 6.2830 13.3992 8.3927 7.0520 7.8941 2.8975 6.8954 9.8266 3.5533 5.7708 3.2197 4.4236 3.4491 3.0986 3.1966 7.2539 2.1386 1.8071 4.6966 1.2706 1.6260 6.4144 1.3569 1.3734 4.0798 2.4236 2.6562 1.3880 5.1217 1.1340 1.5497 1.6118 1.4834 4.3653 3.7793 2.6420 2.6655 7.0172 6.9281 6.3219 10.4227 1.0897 1.0893 1.0953 1.0967 1.0963 1.0785</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0074 0.0177 0.0428 0.1192 0.1673 0.4401 0.3172 0.4379 0.5849 0.2853 0.7059 1.2127 0.5116 0.9575 0.5654 0.9322 0.7757 0.7236 0.8226 2.0582 0.6275 0.5737 1.7138 0.5123 0.6706 3.0501 0.7236 0.7549 2.3945 1.5568 1.8144 1.0143 3.8781 0.9487 1.3228 1.5962 1.4745 4.7406 4.3259 3.1239 3.4430 10.1685 10.3977 9.6311 17.6476 6.2999 6.3609 6.4954 6.5214 6.8013 8.0775</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">0.7297 1.1764 2.8463 0.7283 1.8933 0.2962 0.4698 0.2929 3.2802 0.0157 7.7940 13.7433 20.8873 29.8164 6.2489 14.4098 11.3821 32.1878 51.2536 7.8769 20.7220 66.6414 42.7263 4.5320 55.6290 3.7629 0.1596 0.9286 30.0230 29.2232 43.8114 11.3114 39.7664 0.7387 0.8311 2.5760 0.8575 4.1683 9.7498 52.7215 80.1418 3.6799 15.4577 1.5068 676.8727 10.5107 4.8667 3.7586 1.0448 8.0984 39.1343</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">17 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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</module>
