<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031162</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-4.4274"
                        y3="-0.4384"
                        z3="0.3545"/>
                  <atom elementType="S" id="a2" x3="2.2747" y3="1.1019" z3="1.0335"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.0970"
                        y3="-0.6681"
                        z3="-0.9400"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4534"
                        y3="0.5329"
                        z3="-0.4821"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.4492"
                        y3="-0.2603"
                        z3="0.9901"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.4523"
                        y3="-0.6526"
                        z3="-0.4758"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0204"
                        y3="0.2893"
                        z3="-0.2739"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9309"
                        y3="1.3317"
                        z3="-0.4466"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4726"
                        y3="-0.9783"
                        z3="0.0927"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2938"
                        y3="1.1065"
                        z3="-0.2527"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8355"
                        y3="-1.2035"
                        z3="0.2865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7460"
                        y3="-0.1610"
                        z3="0.1139"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.5980"
                        y3="1.2881"
                        z3="-1.2635"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.0602"
                        y3="-1.0723"
                        z3="1.6117"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.4394"
                        y3="0.0305"
                        z3="1.3486"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.0291"
                        y3="0.0526"
                        z3="-1.0874"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.8841"
                        y3="-1.6480"
                        z3="-0.6179"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.5911"
                        y3="2.3240"
                        z3="-0.7314"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2166"
                        y3="-1.8044"
                        z3="0.2449"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.9918"
                        y3="1.9283"
                        z3="-0.3903"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.1735"
                        y3="-2.1956"
                        z3="0.5746"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 Cl 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.61369999999994</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/C9H9ClOS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,6,5,7,12,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21ClSOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s7;s7;s8;s9;s1s10s11;s4;s5;s5;s6;s6;s8;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-31416.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=000031162.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000031162</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">12 4 5 4 6 7 13 6 14 15 16 17 8 9 10 18 11 19 12 20 12 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.721 1.8153 1.7991 1.4375 1.4327 1.5082 1.0963 1.5175 1.0941 1.0925 1.0973 1.0943 1.3948 1.3949 1.3949 1.0868 1.3949 1.0866 1.3948 1.087 1.3949 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">4 4 2 2 2 3 3 7 2 2 2 6 6 14 3 3 3 5 5 16 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">5 6 3 7 13 7 13 13 6 14 15 14 15 15 5 16 17 16 17 17 8 9 9 10 18 18 11 19 19 12 20 20 12 21 21 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">92.1714 108.1377 108.982 112.1774 108.6324 110.2758 106.8249 109.7883 102.7308 108.428 112.4718 110.9582 112.5784 109.473 108.2919 108.8824 108.7457 111.9225 111.1865 107.7459 120.0055 119.9894 120.0051 119.9957 120.71 119.2942 119.9983 121.4733 118.5247 120.0006 119.1933 120.8061 119.9951 119.2091 120.7956 119.9973 119.9975 120.0053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">5 5 5 4 4 4 6 6 6 4 4 4 2 2 3 3 13 13 2 2 2 14 14 14 15 15 15 4 4 9 9 4 4 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 4 4 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">3 7 13 6 14 15 2 7 13 5 16 17 8 9 8 9 8 9 3 16 17 3 16 17 3 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">0.6397 123.0488 -115.4005 23.3371 -94.1662 144.6304 -26.6509 -150.1984 90.5424 46.3919 -75.5224 167.3322 88.263 -91.6727 -150.0652 29.9991 -32.6232 147.4411 -43.5969 76.4331 -163.012 72.0978 -167.8722 -47.3174 -164.8173 -44.7873 75.7676 -179.9366 0.0195 -0.0009 179.9553 179.9412 0.6567 0.0055 -179.2791 0.0021 179.9685 -179.9547 0.0117 -0.0112 -179.8384 179.2943 -0.5329 179.9445 -0.0078 -0.0213 -179.9736 -179.94 0.0124 -0.1156 179.8368</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 23713 LenC2= 4399 LenP2D= 14745.</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= 154 RedAO= T EigKep= 7.23D-04 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 121</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="57">0.00130 0.00466 0.01168 0.01558 0.02155 0.02156 0.02157 0.02158 0.02159 0.02172 0.02173 0.02191 0.04500 0.04636 0.05795 0.05890 0.06308 0.07050 0.09695 0.10158 0.10696 0.11475 0.12305 0.15217 0.15407 0.15988 0.16003 0.16031 0.17008 0.20858 0.21696 0.22108 0.23364 0.23913 0.24937 0.25079 0.26214 0.29046 0.30766 0.33577 0.34052 0.34259 0.34397 0.34640 0.34906 0.35166 0.35193 0.35296 0.35478 0.37806 0.39247 0.42281 0.42638 0.46092 0.46500 0.47117 0.50378</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.59438884D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00215584 0.00000214 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000150 0.00000026 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">3.44810 3.74910 3.58058 2.73254 2.78223 2.83941 2.09095 2.91732 2.07977 2.08203 2.09648 2.08150 2.67563 2.67785 2.67005 2.07221 2.66464 2.06672 2.65949 2.06648 2.66415 2.06696 1.56509 1.90608 1.83702 1.96173 1.81809 1.93406 1.94389 1.96244 1.83277 1.90252 1.90009 1.95190 1.94678 1.92649 1.87614 1.92184 1.84835 1.92581 1.96907 1.92045 2.09120 2.10871 2.08318 2.10832 2.09560 2.07926 2.10443 2.07908 2.09959 2.06852 2.11075 2.10389 2.07325 2.10986 2.10007 2.07759 2.07699 2.12860 0.22101 2.32786 -1.82610 0.26300 -1.83099 2.34976 -0.68482 -2.80974 1.27492 0.94116 -1.15735 3.05019 1.66857 -1.45799 -2.56459 0.59204 -0.37645 2.78018 -0.70312 1.39287 -2.73433 1.35773 -2.82946 -0.67348 -2.75845 -0.66245 1.49353 -3.11770 0.02291 0.00909 -3.13349 3.12715 -0.02798 0.00052 3.12857 -0.00971 3.13921 3.13286 -0.00141 -0.00914 3.13456 -3.13703 0.00667 -3.13609 0.00081 -0.00179 3.13511 -3.13774 0.00854 0.00176 -3.13514</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">0.00007 -0.00007 0.00005 0.00000 0.00002 0.00002 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="111">0.00038 -0.00037 0.00026 0.00021 0.00003 -0.00004 -0.00002 -0.00017 0.00002 -0.00009 0.00002 -0.00002 -0.00006 0.00000 0.00006 -0.00003 -0.00001 0.00000 -0.00011 -0.00003 -0.00004 -0.00003 -0.00003 -0.00012 0.00011 0.00001 0.00009 -0.00014 -0.00004 0.00000 -0.00001 -0.00022 0.00000 0.00003 0.00011 0.00009 0.00002 -0.00001 -0.00004 0.00018 -0.00003 -0.00012 0.00009 -0.00016 0.00007 -0.00003 -0.00005 0.00007 -0.00001 0.00006 -0.00005 -0.00011 0.00003 0.00007 -0.00011 0.00008 0.00003 -0.00007 -0.00012 0.00019 0.00003 -0.00007 -0.00001 0.00000 0.00008 0.00011 -0.00002 -0.00001 0.00013 -0.00001 -0.00023 -0.00006 0.00309 0.00303 0.00314 0.00307 0.00298 0.00291 -0.00004 0.00007 0.00002 -0.00029 -0.00019 -0.00024 -0.00008 0.00003 -0.00002 -0.00008 -0.00019 -0.00002 -0.00013 0.00013 0.00024 0.00006 0.00018 -0.00008 0.00001 0.00003 0.00012 0.00000 -0.00003 -0.00012 -0.00015 0.00020 0.00014 0.00011 0.00005 -0.00016 -0.00011 -0.00013 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">0.00000 -0.00028 0.00005 0.00000 0.00005 0.00010 0.00000 -0.00006 -0.00002 0.00006 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00009 -0.00001 -0.00004 0.00002 0.00016 0.00002 -0.00012 -0.00004 -0.00007 -0.00003 0.00002 -0.00001 0.00012 -0.00002 0.00003 -0.00004 0.00009 -0.00005 0.00002 -0.00005 0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00015 0.00017 0.00023 -0.00015 -0.00007 -0.00004 -0.00011 -0.00012 0.00001 0.00002 0.00009 0.00011 0.00047 0.00053 0.00045 0.00050 0.00028 0.00033 0.00014 0.00008 -0.00001 0.00005 -0.00001 -0.00010 0.00010 0.00004 -0.00005 -0.00010 0.00006 -0.00015 0.00001 0.00002 0.00002 0.00007 0.00007 0.00016 0.00001 0.00000 -0.00015 -0.00001 0.00009 0.00000 0.00009 -0.00022 -0.00009 -0.00007 0.00006 0.00014 0.00002 0.00005 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">0.00038 -0.00065 0.00031 0.00021 0.00008 0.00006 -0.00001 -0.00024 -0.00001 -0.00004 0.00000 0.00002 -0.00007 0.00000 0.00007 -0.00002 0.00000 0.00000 -0.00011 -0.00003 -0.00003 -0.00003 0.00006 -0.00012 0.00007 0.00003 0.00025 -0.00012 -0.00015 -0.00004 -0.00008 -0.00026 0.00001 0.00002 0.00022 0.00007 0.00005 -0.00005 0.00005 0.00013 -0.00001 -0.00017 0.00013 -0.00019 0.00006 -0.00001 -0.00004 0.00006 -0.00001 0.00009 -0.00008 -0.00011 0.00003 0.00009 -0.00012 0.00007 0.00005 -0.00007 -0.00012 0.00019 0.00019 0.00010 0.00022 -0.00015 0.00001 0.00007 -0.00013 -0.00014 0.00013 0.00002 -0.00015 0.00005 0.00356 0.00355 0.00359 0.00358 0.00326 0.00325 0.00010 0.00014 0.00001 -0.00025 -0.00020 -0.00033 0.00002 0.00007 -0.00007 -0.00018 -0.00012 -0.00017 -0.00011 0.00014 0.00026 0.00013 0.00025 0.00008 0.00002 0.00002 -0.00004 0.00000 0.00005 -0.00012 -0.00007 -0.00002 0.00005 0.00004 0.00011 -0.00002 -0.00009 -0.00008 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">3.44849 3.74846 3.58088 2.73275 2.78230 2.83948 2.09093 2.91708 2.07976 2.08199 2.09648 2.08152 2.67556 2.67785 2.67011 2.07219 2.66464 2.06672 2.65939 2.06645 2.66412 2.06693 1.56515 1.90595 1.83709 1.96176 1.81834 1.93394 1.94373 1.96239 1.83269 1.90226 1.90010 1.95192 1.94700 1.92656 1.87619 1.92179 1.84840 1.92594 1.96905 1.92028 2.09133 2.10852 2.08324 2.10831 2.09556 2.07932 2.10442 2.07917 2.09952 2.06841 2.11078 2.10398 2.07314 2.10993 2.10012 2.07752 2.07687 2.12879 0.22119 2.32796 -1.82588 0.26285 -1.83098 2.34984 -0.68494 -2.80987 1.27505 0.94118 -1.15749 3.05025 1.67214 -1.45444 -2.56100 0.59561 -0.37319 2.78342 -0.70303 1.39302 -2.73432 1.35748 -2.82966 -0.67381 -2.75843 -0.66238 1.49347 -3.11788 0.02279 0.00892 -3.13360 3.12730 -0.02772 0.00065 3.12882 -0.00963 3.13923 3.13289 -0.00145 -0.00914 3.13461 -3.13715 0.00660 -3.13611 0.00086 -0.00175 3.13522 -3.13776 0.00845 0.00168 -3.13529</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">0.000071 0.000015 0.007923 0.002156</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">-3.619274e-08</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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">12 4 5 4 6 7 13 6 14 15 16 17 8 9 10 18 11 19 12 20 12 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.8247 1.9839 1.8948 1.446 1.4723 1.5026 1.1065 1.5438 1.1006 1.1018 1.1094 1.1015 1.4159 1.4171 1.4129 1.0966 1.4101 1.0937 1.4073 1.0935 1.4098 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">4 4 2 2 2 3 3 7 2 2 2 6 6 14 3 3 3 5 5 16 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">5 6 3 7 13 7 13 13 6 14 15 14 15 15 5 16 17 16 17 17 8 9 9 10 18 18 11 19 19 12 20 20 12 21 21 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">89.673 109.2102 105.2535 112.3986 104.1689 110.8137 111.3764 112.4393 105.0099 109.0061 108.8671 111.8359 111.5424 110.3798 107.4951 110.1133 105.9028 110.3406 112.8192 110.0335 119.8166 120.8204 119.3574 120.7978 120.0693 119.1329 120.5748 119.1228 120.2979 118.5174 120.9371 120.5441 118.7887 120.8859 120.3252 119.0372 119.0026 121.9597</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">5 5 5 4 4 4 6 6 6 4 4 4 2 2 3 3 13 13 2 2 2 14 14 14 15 15 15 4 4 9 9 4 4 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">4 4 4 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">3 7 13 6 14 15 2 7 13 5 16 17 8 9 8 9 8 9 3 16 17 3 16 17 3 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">12.6627 133.3764 -104.6279 15.0688 -104.908 134.6316 -39.237 -160.986 73.0472 53.9247 -66.3112 174.7632 95.6023 -83.5366 -146.9399 33.9212 -21.5688 159.2924 -40.286 79.8058 -156.6655 77.7921 -162.1161 -38.5874 -158.0474 -37.9556 85.5731 -178.6308 1.3128 0.5207 -179.5357 179.1727 -1.6033 0.0299 179.254 -0.5561 179.8633 179.4997 -0.0808 -0.5236 179.5969 -179.7386 0.382 -179.6848 0.0461 -0.1026 179.6284 -179.7794 0.4895 0.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.4274"
                                 y3="-0.4384"
                                 z3="0.3545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.2747" y3="1.1019" z3="1.0335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.0970"
                                 y3="-0.6681"
                                 z3="-0.9400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.4534"
                                 y3="0.5329"
                                 z3="-0.4821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.4492"
                                 y3="-0.2603"
                                 z3="0.9901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.4523"
                                 y3="-0.6526"
                                 z3="-0.4758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0204"
                                 y3="0.2893"
                                 z3="-0.2739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9309"
                                 y3="1.3317"
                                 z3="-0.4466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4726"
                                 y3="-0.9783"
                                 z3="0.0927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.2938"
                                 y3="1.1065"
                                 z3="-0.2527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.8355"
                                 y3="-1.2035"
                                 z3="0.2865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7460"
                                 y3="-0.1610"
                                 z3="0.1139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.5980"
                                 y3="1.2881"
                                 z3="-1.2635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.0602"
                                 y3="-1.0723"
                                 z3="1.6117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.4394"
                                 y3="0.0305"
                                 z3="1.3486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.0291"
                                 y3="0.0526"
                                 z3="-1.0874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.8841"
                                 y3="-1.6480"
                                 z3="-0.6179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.5911"
                                 y3="2.3240"
                                 z3="-0.7314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.2166"
                                 y3="-1.8044"
                                 z3="0.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.9918"
                                 y3="1.9283"
                                 z3="-0.3903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.1735"
                                 y3="-2.1956"
                                 z3="0.5746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Cl 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.61369999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClOS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,6,5,7,12,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21ClSOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s7;s7;s8;s9;s1s10s11;s4;s5;s5;s6;s6;s8;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">2.2279833 0.3171525 0.3037099</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.04690 -0.04615 0.00570 0.02617 0.03942 0.06968 0.08800 0.10207 0.10462 0.10940 0.13554 0.14417 0.14891 0.15015 0.15660 0.16734 0.18254 0.19025 0.20154 0.21473 0.23155 0.24910 0.25964 0.27113 0.28233 0.28874 0.29748 0.30364 0.31226 0.31946 0.33008 0.34947 0.35325 0.36029 0.37175 0.37790 0.38898 0.40178 0.40596 0.41235 0.42233 0.43553 0.45191 0.46706 0.49985 0.50250 0.50759 0.51886 0.59683 0.60595 0.63966 0.64716 0.65586 0.67271 0.67503 0.69986 0.71277 0.73643 0.78785 0.81097 0.82259 0.85679 0.87696 0.89012 0.90662 0.95912 0.96481 0.99083 1.01404 1.03934 1.05279 1.07693 1.08599 1.11109 1.14771 1.17670 1.21777 1.27398 1.31378 1.34426 1.45908 1.73004 5.14813 5.15970 5.22412 5.87252 5.90455 5.90573 7.39533 8.85694 22.29378 22.47327 22.50969 22.56766 22.59393 22.60060 22.65640 22.70564 22.79424 41.52768 191.64561 217.77271</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="154">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.0406 -79.9095 -88.2905</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3854 1.3251 -5.9272</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0396 2.1707 -6.2103 -5.3854 1.3251 -5.9272</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">110.6933 -17.4284 -28.9902 -3.7978 -12.8901 -7.9035 12.6337 -4.2120 -12.7667 -3.9713</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3614.3422 -465.5237 -317.1522 -157.0144 6.4374 -104.6661 -28.8717 -17.1370 -15.5873 -695.2142 -672.8213 -137.1005 -19.7815 -14.2462 -24.9765</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="-4.623805"
                                 y3="-0.382743"
                                 z3="0.252542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.279861"
                                 y3="0.951188"
                                 z3="1.337921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.0829"
                                 y3="-0.722776"
                                 z3="-0.82898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.418046"
                                 y3="0.482683"
                                 z3="-0.386549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.656024"
                                 y3="-0.300444"
                                 z3="0.977777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.520163"
                                 y3="-0.6224"
                                 z3="-0.52593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.060453"
                                 y3="0.255596"
                                 z3="-0.244657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.964109"
                                 y3="1.311282"
                                 z3="-0.516045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.565071"
                                 y3="-0.999949"
                                 z3="0.17607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.356717"
                                 y3="1.129188"
                                 z3="-0.361619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.952686"
                                 y3="-1.202132"
                                 z3="0.324185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.827453"
                                 y3="-0.129337"
                                 z3="0.056877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.652384"
                                 y3="1.33838"
                                 z3="-1.047735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.501508"
                                 y3="-1.192844"
                                 z3="1.603071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.628714"
                                 y3="0.164071"
                                 z3="1.205773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.983441"
                                 y3="0.1804"
                                 z3="-1.13558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.954174"
                                 y3="-1.598436"
                                 z3="-0.794731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.586832"
                                 y3="2.285363"
                                 z3="-0.849638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.135555"
                                 y3="-1.816353"
                                 z3="0.372787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.056531"
                                 y3="1.943617"
                                 z3="-0.568449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.348113"
                                 y3="-2.171055"
                                 z3="0.642309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Cl 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.61369999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClOS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,6,5,7,12,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21ClSOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s7;s7;s8;s9;s1s10s11;s4;s5;s5;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 7.114634 0.000000 6.801852 2.745253 0.000000 6.136885 1.983940 1.445997 0.000000 8.311937 1.894759 2.432582 2.735547 0.000000 8.184599 2.736507 1.472291 2.378976 1.543777 0.000000 4.634529 2.909548 2.427470 1.502552 3.951674 3.697405 0.000000 4.105340 3.753691 3.676899 2.525472 5.116131 4.883433 1.415881 0.000000 4.106107 3.640119 2.845821 2.539190 4.353123 4.162268 1.417055 2.445413 0.000000 2.793351 4.941455 4.833053 3.829808 6.323835 6.134556 2.459608 1.412927 2.834137 0.000000 2.794890 4.855810 4.224396 3.834785 5.718203 5.568739 2.455422 2.828519 1.410068 2.463457 0.000000 1.824658 5.375245 5.024787 4.312245 6.550787 6.393356 2.809873 2.423979 2.427045 1.407343 1.409809 0.000000 6.636529 2.496998 2.116970 1.106480 3.286794 2.757814 2.179716 2.670106 3.447112 4.072764 4.618754 4.841828 0.000000 8.276527 2.481854 2.854520 3.332685 1.100567 2.204178 4.266104 5.541032 4.314000 6.600806 5.602130 6.601327 4.105256 0.000000 9.317551 2.480752 3.377557 3.597971 1.101763 2.201413 4.909217 5.963256 5.421313 7.223879 6.779272 7.549867 3.913546 1.808220 0.000000 8.736630 3.100727 2.126450 2.689549 2.191960 1.109409 4.141555 5.112825 4.878792 6.457308 6.267368 6.921429 2.604317 3.101334 2.428699 0.000000 8.726764 3.721843 2.066306 3.305997 2.217084 1.101484 4.456148 5.721332 4.660925 6.888750 6.024950 6.990992 3.739938 2.473635 2.750173 1.811433 0.000000 4.962936 3.844914 4.022039 2.735626 5.294117 5.042547 2.182437 1.096566 3.441777 2.169654 3.925052 3.416567 2.439284 5.901545 5.993874 5.039845 5.975588 0.000000 4.972042 3.631641 2.536199 2.739879 3.880425 3.699836 2.170859 3.432402 1.093659 3.927720 2.177241 3.424214 3.777696 3.637582 4.980404 4.590035 3.999055 4.340535 0.000000 2.922726 5.752933 5.795798 4.710547 7.244654 7.059684 3.454090 2.186509 3.927628 1.093532 3.451233 2.177303 4.771782 7.586881 8.085644 7.279545 7.857947 2.509037 5.021226 0.000000 2.920403 5.625870 4.888361 4.720680 6.297728 6.180596 3.450903 3.922234 2.183599 3.449572 1.093791 2.177409 5.583579 6.008163 7.378782 6.984182 6.489360 5.018732 2.523303 4.347220 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1662575 0.2956622 0.2871151</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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 23713 LenC2= 4378 LenP2D= 14534.</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= 154 RedAO= T EigKep= 8.05D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21.</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">-1280.75015912748</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.79106004900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040900921518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.92256018384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131500134838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.92660481125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004044627411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94351067739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016905866142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94391402175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000403344365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94396750067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053478911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94397300795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005507285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94416884934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195841393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94416895153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94416889083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94416914294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94416914673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94416914697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94416914698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94416914700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1280.94416915</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.277462839171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.718628523317e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.313243473362e+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=73181528.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91588 IEndB=       91588 NGot=   939524096 MDV=   868204429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204429 LenY=   868180272</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=  11935 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">1.23968294e+00 -1.13867936e-01 -5.83204843e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">17 16 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045334142 -0.007449906 0.006323449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306472 0.045272158 0.041265059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010739061 -0.018220283 -0.001175673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027888068 0.000227915 -0.033750577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011479988 -0.020058525 0.004306392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024113141 -0.011660241 -0.006602378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018292965 -0.001202036 -0.005154528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103721 0.005144520 -0.002368993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000939509 -0.008802081 0.004898882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007075369 0.012147203 -0.001356589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001117265 -0.011505104 0.003320923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029052755 0.005382806 -0.004314813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000147540 0.009999619 -0.002296839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001845179 -0.006541451 0.002704271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004200943 0.003956407 0.000807649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007201891 0.007620938 -0.000890936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001387383 -0.006710237 -0.002737127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002323695 0.005471033 -0.002142544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005571403 -0.001511986 -0.001921846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005209245 0.002728715 -0.000235222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003834185 -0.004289463 0.001321439</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045334142</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013697185</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">-1280.96435744957</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96440868169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051232115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96440868132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96440905048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96440910558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96440910955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96440910970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96440910973</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">-1280.96440910976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1280.96440911</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">1.276471769211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.671985492789e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.290584408364e+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=73181528.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91588 IEndB=       91588 NGot=   939524096 MDV=   868204429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204429 LenY=   868180272</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=  11935 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="154">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-100.703392 -88.077881 -18.795200 -9.991487 -9.971250 -9.969687 -9.937818 -9.930334 -9.925178 -9.924625 -9.923715 -9.919827 -9.182423 -7.678428 -7.008138 -6.994508 -6.994113 -5.701748 -5.697877 -5.686955 -0.972922 -0.813255 -0.769953 -0.726263 -0.711398 -0.694233 -0.653756 -0.580210 -0.568430 -0.555057 -0.529485 -0.477201 -0.452442 -0.439859 -0.430294 -0.417148 -0.406925 -0.390411 -0.385996 -0.367734 -0.361403 -0.341553 -0.329746 -0.322853 -0.307713 -0.289955 -0.280731 -0.269185 -0.242470 -0.237619 -0.220422 -0.193211 -0.064264 -0.053311 -0.019295 -0.014399 0.018001 0.048252 0.079362 0.093512 0.098786 0.105383 0.121887 0.137704 0.143311 0.146946 0.150805 0.160850 0.172861 0.178778 0.202567 0.209663 0.223985 0.250704 0.260223 0.268940 0.281294 0.287423 0.292785 0.298227 0.303172 0.318901 0.326369 0.340183 0.345444 0.355477 0.362210 0.373520 0.375710 0.391577 0.397602 0.403114 0.414510 0.423407 0.443120 0.461253 0.483818 0.496069 0.501198 0.513882 0.592671 0.602279 0.609336 0.628727 0.639727 0.664684 0.679739 0.691507 0.709585 0.735418 0.779511 0.796009 0.820512 0.853891 0.876313 0.886290 0.908005 0.942831 0.952459 0.977795 0.998842 1.019195 1.037583 1.054857 1.079861 1.097208 1.141208 1.164567 1.199122 1.267159 1.312789 1.340599 1.441983 1.699112 5.149787 5.157148 5.209177 5.874453 5.905424 5.909608 7.368111 8.802771 22.284068 22.464406 22.492637 22.557844 22.575832 22.591773 22.638625 22.688690 22.764400 41.508812 191.602686 217.703570</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="154">137.016895 121.096294 29.117308 15.958961 15.956719 15.958851 15.957093 15.954587 15.954771 15.954961 15.954813 15.954581 21.398061 18.393271 20.479098 20.497455 20.497553 17.454348 17.459353 17.474229 2.443733 1.847795 2.215029 1.727484 1.976204 1.618971 2.011090 1.674233 1.699997 1.687202 1.555810 1.241555 1.358764 1.404291 1.515001 1.324220 1.515729 1.228209 1.571694 1.377315 1.154110 1.384548 1.731098 1.442902 1.798412 1.895096 2.011816 2.377503 1.146890 2.201157 1.752329 1.856495 1.732339 1.393528 2.001667 2.585845 2.047718 2.042360 1.431255 1.626132 1.272710 1.259205 1.440803 1.280897 1.437366 1.543908 1.459356 1.379918 1.765744 1.259696 1.188495 1.178828 1.289515 1.350351 1.375541 1.445501 1.479804 1.438632 1.566009 1.423763 1.595803 1.539070 1.410215 1.792760 1.800610 1.955374 1.635056 1.576591 1.954246 2.010402 1.825390 2.212597 1.931978 1.849589 1.995986 1.980634 2.138797 1.987498 2.147907 2.659787 2.359400 2.621844 3.298937 2.921194 2.335559 2.515896 2.620675 2.925241 2.537762 2.734835 2.845798 2.768398 2.758623 2.837378 2.842089 2.851659 2.923008 3.023761 2.946934 3.068145 2.685375 3.077741 3.002168 3.021775 3.103006 2.987504 2.717736 2.549823 3.061366 2.882846 2.675174 2.726710 2.981530 5.260478 13.842439 13.889838 13.866908 16.519262 16.515410 16.581109 29.701004 34.856921 57.406697 57.405685 57.410775 57.407299 57.398853 57.384034 57.388061 57.396826 57.382404 105.846344 495.130590 561.914457</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.276471769211D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT999.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 11:11:43 2017</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl S O C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.006389 0.254643 -0.216660 -0.604183 -0.715121 -0.283399 0.569327 -0.411397 -0.348163 -0.198609 -0.193675 -0.171107 0.300324 0.279310 0.273579 0.218617 0.240652 0.245797 0.259550 0.253874 0.253031</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="47">-9.96969 -9.93782 -9.93033 -9.92518 -9.92462 -9.92372 -9.91983 -9.18242 -7.67843 -7.00814 -6.99451 -6.99411 -5.70175 -5.69788 -5.68696 -0.97292 -0.81325 -0.76995 -0.72626 -0.71140 -0.69423 -0.65376 -0.58021 -0.56843 -0.55506 -0.52949 -0.47720 -0.45244 -0.43986 -0.43029 -0.41715 -0.40692 -0.39041 -0.38600 -0.36773 -0.36140 -0.34155 -0.32975 -0.32285 -0.30771 -0.28995 -0.28073 -0.26918 -0.24247 -0.23762 -0.22042 -0.19321</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.06426 -0.05331 -0.01930 -0.01440 0.01800 0.04825 0.07936 0.09351 0.09879 0.10538 0.12189 0.13770 0.14331 0.14695 0.15080 0.16085 0.17286 0.17878 0.20257 0.20966 0.22398 0.25070 0.26022 0.26894 0.28129 0.28742 0.29279 0.29823 0.30317 0.31890 0.32637 0.34018 0.34544 0.35548 0.36221 0.37352 0.37571 0.39158 0.39760 0.40311 0.41451 0.42341 0.44312 0.46125 0.48382 0.49607 0.50120 0.51388 0.59267 0.60228 0.60934 0.62873 0.63973 0.66468 0.67974 0.69151 0.70959 0.73542 0.77951 0.79601 0.82051 0.85389 0.87631 0.88629 0.90801 0.94283 0.95246 0.97780 0.99884 1.01919 1.03758 1.05486 1.07986 1.09721 1.14121 1.16457 1.19912 1.26716 1.31279 1.34060 1.44198 1.69911 5.14979 5.15715 5.20918 5.87445 5.90542 5.90961 7.36811 8.80277 22.28407 22.46441 22.49264 22.55784 22.57583 22.59177 22.63863 22.68869 22.76440 41.50881 191.60269 217.70357</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="154">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="154">-100.70339 -88.07788 -18.79520 -9.99149 -9.97125 -9.96969 -9.93782 -9.93033 -9.92518 -9.92462 -9.92372 -9.91983 -9.18242 -7.67843 -7.00814 -6.99451 -6.99411 -5.70175 -5.69788 -5.68696 -0.97292 -0.81325 -0.76995 -0.72626 -0.71140 -0.69423 -0.65376 -0.58021 -0.56843 -0.55506 -0.52949 -0.47720 -0.45244 -0.43986 -0.43029 -0.41715 -0.40692 -0.39041 -0.38600 -0.36773 -0.36140 -0.34155 -0.32975 -0.32285 -0.30771 -0.28995 -0.28073 -0.26918 -0.24247 -0.23762 -0.22042 -0.19321 -0.06426 -0.05331 -0.01930 -0.01440 0.01800 0.04825 0.07936 0.09351 0.09879 0.10538 0.12189 0.13770 0.14331 0.14695 0.15080 0.16085 0.17286 0.17878 0.20257 0.20966 0.22398 0.25070 0.26022 0.26894 0.28129 0.28742 0.29279 0.29823 0.30317 0.31890 0.32637 0.34018 0.34544 0.35548 0.36221 0.37352 0.37571 0.39158 0.39760 0.40311 0.41451 0.42341 0.44312 0.46125 0.48382 0.49607 0.50120 0.51388 0.59267 0.60228 0.60934 0.62873 0.63973 0.66468 0.67974 0.69151 0.70959 0.73542 0.77951 0.79601 0.82051 0.85389 0.87631 0.88629 0.90801 0.94283 0.95246 0.97780 0.99884 1.01919 1.03758 1.05486 1.07986 1.09721 1.14121 1.16457 1.19912 1.26716 1.31279 1.34060 1.44198 1.69911 5.14979 5.15715 5.20918 5.87445 5.90542 5.90961 7.36811 8.80277 22.28407 22.46441 22.49264 22.55784 22.57583 22.59177 22.63863 22.68869 22.76440 41.50881 191.60269 217.70357</array>
                        <matrix cols="154"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl S O C C C C C C C C C H H H H H H H H H</array>
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1280.9644091</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.33E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.494E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7444643,2.2730713,-5.0175355,-3.7383515,-0.4920829,-4.6863572</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9Cl1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3715657 -0.0295301 -0.3540187</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="-4.62380466"
                        y3="-0.38274257"
                        z3="0.25254221">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000069934 -0.000008247 0.000016921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000074882 0.000009280 -0.000049828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026983 -0.000006972 -0.000021357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000059767 0.000008919 0.000063915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000077661 -0.000039860 -0.000084545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001470 0.000019393 0.000084174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000047279 0.000017378 0.000004588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015882 -0.000005558 -0.000004037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000037683 0.000018234 -0.000004098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000050139 -0.000014383 0.000007595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000049527 -0.000010762 0.000014557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000138983 0.000025063 -0.000010886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000985 -0.000007719 -0.000007634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016503 0.000011073 -0.000000205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009973 -0.000006057 -0.000003032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003520 -0.000011996 -0.000020083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012536 0.000004183 -0.000011091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001549 -0.000008024 0.000001675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009097 0.000000278 0.000011353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007122 -0.000002824 0.000003963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006170 0.000008599 0.000008054</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="2.27986063"
                        y3="0.95118813"
                        z3="1.33792104"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.0828997"
                        y3="-0.72277648"
                        z3="-0.82898016"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.41804614"
                        y3="0.48268258"
                        z3="-0.38654863"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.65602422"
                        y3="-0.30044401"
                        z3="0.97777658"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.52016255"
                        y3="-0.62239972"
                        z3="-0.52593006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.06045307"
                        y3="0.25559639"
                        z3="-0.24465678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.96410933"
                        y3="1.31128219"
                        z3="-0.5160446"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.56507061"
                        y3="-0.99994878"
                        z3="0.17607046"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.35671736"
                        y3="1.12918764"
                        z3="-0.36161924"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.95268551"
                        y3="-1.20213164"
                        z3="0.32418456"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.82745333"
                        y3="-0.12933683"
                        z3="0.05687746"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.65238352"
                        y3="1.33837991"
                        z3="-1.0477348"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.50150779"
                        y3="-1.19284427"
                        z3="1.60307125"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.62871435"
                        y3="0.16407089"
                        z3="1.20577325"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.98344125"
                        y3="0.18039962"
                        z3="-1.1355802"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.95417437"
                        y3="-1.59843597"
                        z3="-0.79473142"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.58683244"
                        y3="2.28536314"
                        z3="-0.84963798"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.13555484"
                        y3="-1.81635276"
                        z3="0.37278714"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.05653054"
                        y3="1.9436174"
                        z3="-0.56844921"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.34811251"
                        y3="-2.17105489"
                        z3="0.64230911"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.61369999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9ClOS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,6,5,7,12,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21ClSOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s7;s7;s8;s9;s1s10s11;s4;s5;s5;s6;s6;s8;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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031162</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9ClOS)]</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="-4.6238"
                        y3="-0.38274"
                        z3="0.25254"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.27986"
                        y3="0.95119"
                        z3="1.33792"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.0829"
                        y3="-0.72278"
                        z3="-0.82898"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.41805"
                        y3="0.48268"
                        z3="-0.38655"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.65602"
                        y3="-0.30044"
                        z3="0.97778"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.52016"
                        y3="-0.6224"
                        z3="-0.52593"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.06045"
                        y3="0.2556"
                        z3="-0.24466"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.96411"
                        y3="1.31128"
                        z3="-0.51605"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.56507"
                        y3="-0.99995"
                        z3="0.17607"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.35672"
                        y3="1.12919"
                        z3="-0.36162"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.95269"
                        y3="-1.20213"
                        z3="0.32419"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.82745"
                        y3="-0.12934"
                        z3="0.05688"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.65238"
                        y3="1.33838"
                        z3="-1.04774"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.50151"
                        y3="-1.19284"
                        z3="1.60307"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.62871"
                        y3="0.16407"
                        z3="1.20577"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.98344"
                        y3="0.1804"
                        z3="-1.13558"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.95417"
                        y3="-1.59844"
                        z3="-0.79473"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.58683"
                        y3="2.28536"
                        z3="-0.84964"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.13556"
                        y3="-1.81635"
                        z3="0.37279"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.05653"
                        y3="1.94362"
                        z3="-0.56845"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.34811"
                        y3="-2.17105"
                        z3="0.64231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 Cl 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.61369999999994</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/C9H9ClOS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,6,5,7,12,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21ClSOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s7;s7;s8;s9;s1s10s11;s4;s5;s5;s6;s6;s8;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-23091.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=000031162-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000031162</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000253 0.000077 0.031807 0.007833</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.016956e-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">823.9648770178</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-4.623805"
                                 y3="-0.382743"
                                 z3="0.252542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.279861"
                                 y3="0.951188"
                                 z3="1.337921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.0829"
                                 y3="-0.722776"
                                 z3="-0.82898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.418046"
                                 y3="0.482683"
                                 z3="-0.386549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.656024"
                                 y3="-0.300444"
                                 z3="0.977777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.520163"
                                 y3="-0.6224"
                                 z3="-0.52593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.060453"
                                 y3="0.255596"
                                 z3="-0.244657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.964109"
                                 y3="1.311282"
                                 z3="-0.516045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.565071"
                                 y3="-0.999949"
                                 z3="0.17607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.356717"
                                 y3="1.129188"
                                 z3="-0.361619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.952686"
                                 y3="-1.202132"
                                 z3="0.324185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.827453"
                                 y3="-0.129337"
                                 z3="0.056877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.652384"
                                 y3="1.33838"
                                 z3="-1.047735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.501508"
                                 y3="-1.192844"
                                 z3="1.603071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.628714"
                                 y3="0.164071"
                                 z3="1.205773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.983441"
                                 y3="0.1804"
                                 z3="-1.13558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.954174"
                                 y3="-1.598436"
                                 z3="-0.794731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.586832"
                                 y3="2.285363"
                                 z3="-0.849638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.135555"
                                 y3="-1.816353"
                                 z3="0.372787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.056531"
                                 y3="1.943617"
                                 z3="-0.568449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.348113"
                                 y3="-2.171055"
                                 z3="0.642309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Cl 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.61369999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClOS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,6,5,7,12,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21ClSOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s7;s7;s8;s9;s1s10s11;s4;s5;s5;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 7.114634 0.000000 6.801853 2.745252 0.000000 6.136885 1.983940 1.445997 0.000000 8.311938 1.894759 2.432582 2.735547 0.000000 8.184599 2.736507 1.472291 2.378977 1.543777 0.000000 4.634530 2.909548 2.427469 1.502552 3.951674 3.697405 0.000000 4.105341 3.753691 3.676899 2.525472 5.116131 4.883433 1.415881 0.000000 4.106107 3.640120 2.845822 2.539191 4.353124 4.162269 1.417055 2.445413 0.000000 2.793352 4.941455 4.833052 3.829808 6.323835 6.134556 2.459608 1.412927 2.834136 0.000000 2.794890 4.855811 4.224397 3.834785 5.718204 5.568740 2.455422 2.828519 1.410068 2.463457 0.000000 1.824659 5.375246 5.024786 4.312245 6.550787 6.393356 2.809873 2.423979 2.427044 1.407344 1.409808 0.000000 6.636530 2.496998 2.116970 1.106480 3.286794 2.757814 2.179717 2.670106 3.447113 4.072764 4.618755 4.841828 0.000000 8.276527 2.481854 2.854520 3.332685 1.100566 2.204178 4.266104 5.541032 4.314001 6.600806 5.602131 6.601326 4.105256 0.000000 9.317551 2.480751 3.377556 3.597971 1.101763 2.201413 4.909217 5.963256 5.421313 7.223878 6.779272 7.549866 3.913546 1.808219 0.000000 8.736630 3.100727 2.126449 2.689549 2.191960 1.109409 4.141555 5.112824 4.878792 6.457307 6.267369 6.921428 2.604316 3.101333 2.428699 0.000000 8.726764 3.721842 2.066306 3.305997 2.217084 1.101483 4.456147 5.721331 4.660924 6.888749 6.024950 6.990991 3.739938 2.473634 2.750173 1.811434 0.000000 4.962937 3.844914 4.022039 2.735625 5.294117 5.042547 2.182437 1.096566 3.441776 2.169653 3.925053 3.416567 2.439284 5.901545 5.993873 5.039844 5.975587 0.000000 4.972042 3.631641 2.536199 2.739880 3.880425 3.699836 2.170859 3.432402 1.093659 3.927720 2.177241 3.424214 3.777697 3.637582 4.980404 4.590035 3.999055 4.340535 0.000000 2.922726 5.752933 5.795798 4.710547 7.244655 7.059685 3.454090 2.186509 3.927628 1.093532 3.451233 2.177303 4.771782 7.586881 8.085644 7.279545 7.857947 2.509038 5.021226 0.000000 2.920403 5.625871 4.888362 4.720681 6.297729 6.180597 3.450903 3.922234 2.183600 3.449572 1.093790 2.177409 5.583579 6.008163 7.378782 6.984183 6.489360 5.018733 2.523304 4.347219 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9ClOS</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="4.488698"
                                 y3="-0.21582"
                                 z3="-0.305334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.490103"
                                 y3="0.997582"
                                 z3="-0.970173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.158038"
                                 y3="-0.943989"
                                 z3="0.94201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.549169"
                                 y3="0.333566"
                                 z3="0.645297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.811052"
                                 y3="-0.340745"
                                 z3="-0.737602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.608206"
                                 y3="-0.856619"
                                 z3="0.703222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.070608"
                                 y3="0.182018"
                                 z3="0.424951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.80855"
                                 y3="1.224113"
                                 z3="0.806838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.457505"
                                 y3="-0.986239"
                                 z3="-0.178635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.199416"
                                 y3="1.115651"
                                 z3="0.58303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.844264"
                                 y3="-1.115625"
                                 z3="-0.398752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.693869"
                                 y3="-0.0571"
                                 z3="-0.017627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.785489"
                                 y3="1.083483"
                                 z3="1.423806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.651928"
                                 y3="-1.134758"
                                 z3="-1.482899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.805985"
                                 y3="0.114179"
                                 z3="-0.868112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.073449"
                                 y3="-0.160561"
                                 z3="1.431124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.000398"
                                 y3="-1.875186"
                                 z3="0.851453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.413299"
                                 y3="2.13003"
                                 z3="1.281755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.223676"
                                 y3="-1.793966"
                                 z3="-0.460875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.880232"
                                 y3="1.920034"
                                 z3="0.875043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.258064"
                                 y3="-2.017847"
                                 z3="-0.858254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Cl 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.61369999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClOS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,6,5,7,12,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21ClSOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s7;s7;s8;s9;s1s10s11;s4;s5;s5;s6;s6;s8;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">2.1662574 0.2956621 0.2871150</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= 23713 LenC2= 4378 LenP2D= 14534.</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= 154 RedAO= T EigKep= 8.05D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21.</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">-1280.79125838101</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.81037356811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019115187099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.93396260725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123589039141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.94265699724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008694389987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96369237819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021035380948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96421145025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000519072062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96430727337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095823124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96432162401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014350639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96432276388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001139866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96441213417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089370289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96441243874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96441227617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000162569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96441261010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96441261206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96441261268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96441261273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96441261272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.96441261275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1280.96441261</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">1.276471862476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.671985866103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.290584713997e+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=73182088.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       92148 IEndB=       92148 NGot=  4160749568 MDV=  4089429341</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4089429341 LenY=  4089405184</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=  11935 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 4160749200 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=73096340.</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= 11935 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 3.32D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 5.86D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 6.15D-01 1.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 6.11D-04 4.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 1.11D-07 3.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 1.59D-11 3.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 3.27D-15 6.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 310 with 66 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 125.83 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">192.539 5.364 104.741 0.351 9.406 80.207</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">318.444 9.418 214.416 1.144 22.870 143.908</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">PT549.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 11:13:27 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-100.70338 -88.07789 -18.79520 -9.99150 -9.97124 -9.96969 -9.93781 -9.93032 -9.92517 -9.92461 -9.92370 -9.91982 -9.18242 -7.67844 -7.00813 -6.99450 -6.99411 -5.70176 -5.69788 -5.68696 -0.97292 -0.81325 -0.76995 -0.72626 -0.71140 -0.69423 -0.65375 -0.58021 -0.56842 -0.55505 -0.52948 -0.47720 -0.45244 -0.43986 -0.43029 -0.41714 -0.40692 -0.39041 -0.38599 -0.36773 -0.36140 -0.34155 -0.32974 -0.32285 -0.30771 -0.28995 -0.28073 -0.26918 -0.24247 -0.23761 -0.22042 -0.19322</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.06426 -0.05330 -0.01929 -0.01439 0.01800 0.04826 0.07937 0.09352 0.09880 0.10540 0.12189 0.13773 0.14332 0.14694 0.15081 0.16085 0.17287 0.17878 0.20256 0.20967 0.22398 0.25072 0.26027 0.26901 0.28134 0.28748 0.29281 0.29826 0.30319 0.31892 0.32637 0.34021 0.34544 0.35549 0.36217 0.37349 0.37570 0.39159 0.39768 0.40312 0.41453 0.42340 0.44311 0.46124 0.48383 0.49607 0.50118 0.51386 0.59261 0.60229 0.60934 0.62872 0.63973 0.66472 0.67972 0.69154 0.70955 0.73540 0.77950 0.79600 0.82054 0.85389 0.87632 0.88629 0.90802 0.94283 0.95249 0.97777 0.99885 1.01920 1.03760 1.05485 1.07989 1.09721 1.14122 1.16458 1.19915 1.26717 1.31279 1.34059 1.44198 1.69911 5.14975 5.15711 5.20917 5.87446 5.90543 5.90962 7.36810 8.80279 22.28408 22.46440 22.49264 22.55786 22.57584 22.59177 22.63863 22.68870 22.76441 41.50882 191.60268 217.70358</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl S O C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.057755 0.147963 -0.233930 -0.514032 -0.667147 -0.250573 0.565512 -0.416064 -0.336768 -0.204534 -0.204940 -0.102845 0.276633 0.272627 0.259946 0.211646 0.241339 0.239067 0.261935 0.256781 0.255140</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl S O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.057755 0.147963 -0.233930 -0.237398 -0.134573 0.202412 0.565512 -0.176997 -0.074833 0.052247 0.050200 -0.102845</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">-1.35583539e+00 -1.26967304e-01 3.92137550e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92538924e+02 5.36416653e+00 1.04740814e+02 3.50556431e-01 9.40648701e+00 8.02074978e+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">-6.0202 -0.0041 -0.0034 -0.0032 8.2870 15.6519 35.4338 55.8370 64.7740</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">34.7965 55.7734 64.7454 151.2906 159.4090 246.2132 265.7922 315.3758 340.3544 407.7372 425.6285 457.3640 512.8735 531.8114 618.1494 642.4842 655.6578 671.9689 723.1568 825.4034 829.4629 837.1754 856.7054 913.5512 949.1866 954.9972 972.7095 999.5935 1009.9744 1031.9101 1071.0288 1107.2644 1146.4378 1175.5718 1180.9750 1195.0946 1218.8023 1268.0118 1289.8091 1322.6113 1343.3801 1386.7153 1400.6787 1448.6174 1463.8960 1478.9646 1590.0384 1602.7501 2979.1113 3001.9237 3042.7922 3095.4620 3121.8503 3130.6000 3158.4227 3172.2832 3178.3928</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">4.4509 4.0927 7.3972 4.4835 9.2996 7.9202 3.0486 5.2919 5.3188 2.9025 8.3647 6.0467 4.0974 3.8495 6.4594 5.3606 3.7961 5.6986 3.3735 2.4039 1.7237 1.5143 2.1182 2.5254 1.9849 1.7842 1.3651 3.9222 1.6475 3.3222 2.7266 1.3487 1.4270 1.1549 1.1207 1.2010 2.1594 1.1850 1.3045 1.5757 1.3757 5.9151 2.3688 1.0887 1.0937 2.5621 7.4230 6.2671 1.0661 1.0869 1.0566 1.0989 1.1100 1.0901 1.0885 1.0953 1.0974</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0032 0.0075 0.0183 0.0605 0.1392 0.2829 0.1269 0.3101 0.3630 0.2843 0.8928 0.7452 0.6350 0.6415 1.4542 1.3037 0.9615 1.5161 1.0394 0.9649 0.6987 0.6253 0.9160 1.2418 1.0536 0.9588 0.7610 2.3090 0.9902 2.0843 1.8428 0.9742 1.1050 0.9403 0.9209 1.0107 1.8900 1.1226 1.2787 1.6240 1.4627 6.7017 2.7381 1.3461 1.3809 3.3019 11.0572 9.4852 5.5749 5.7708 5.7635 6.2039 6.3738 6.2945 6.3974 6.4945 6.5315</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.3148 1.7786 1.2565 2.1682 2.9001 0.8212 4.6536 5.7914 6.5533 0.4719 14.3027 12.3399 3.6234 3.1880 12.0197 50.7835 1.8845 15.7633 15.3494 39.1770 12.3800 42.8305 4.9503 13.8398 14.0235 8.0476 0.0427 60.8328 10.5583 38.3789 41.5940 9.2617 10.8083 24.1513 3.4743 7.6214 17.2312 25.0113 7.2069 19.0915 2.3401 4.2175 9.9291 8.6590 4.9371 57.1133 2.4649 24.6985 70.4651 30.8362 28.4756 16.4524 17.1943 9.3696 1.4024 5.3977 1.4772</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">17 16 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.28" size="3">0.000014803 0.000024301 0.000010652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000025112 0.000024678 -0.000016606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000044690 -0.000021784 -0.000005801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000050058 -0.000050708 0.000003122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000144129 0.000042135 -0.000036407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000043149 0.000021448 -0.000001309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000182550 0.000033082 -0.000085359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002015 -0.000006190 -0.000008082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000035390 0.000032230 -0.000007500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000950 -0.000018127 -0.000046067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002272 -0.000010876 0.000004230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000037105 -0.000056997 -0.000015362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000010317 -0.000034650 0.000026358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000010165 0.000012788 -0.000004592</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="2.279861"
                        y3="0.951188"
                        z3="1.337921"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.0829"
                        y3="-0.722776"
                        z3="-0.82898"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.418046"
                        y3="0.482683"
                        z3="-0.386549"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.656024"
                        y3="-0.300444"
                        z3="0.977777"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.520163"
                        y3="-0.6224"
                        z3="-0.52593"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.060453"
                        y3="0.255596"
                        z3="-0.244657"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.964109"
                        y3="1.311282"
                        z3="-0.516045"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.565071"
                        y3="-0.999949"
                        z3="0.17607"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.356717"
                        y3="1.129188"
                        z3="-0.361619"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.952686"
                        y3="-1.202132"
                        z3="0.324185"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.827453"
                        y3="-0.129337"
                        z3="0.056877"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.652384"
                        y3="1.33838"
                        z3="-1.047735"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.501508"
                        y3="-1.192844"
                        z3="1.603071"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.628714"
                        y3="0.164071"
                        z3="1.205773"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.983441"
                        y3="0.1804"
                        z3="-1.13558"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.954174"
                        y3="-1.598436"
                        z3="-0.794731"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.586832"
                        y3="2.285363"
                        z3="-0.849638"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.135555"
                        y3="-1.816353"
                        z3="0.372787"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.056531"
                        y3="1.943617"
                        z3="-0.568449"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.348113"
                        y3="-2.171055"
                        z3="0.642309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.61369999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9ClOS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,6,5,7,12,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21ClSOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s7;s7;s8;s9;s1s10s11;s4;s5;s5;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
