<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-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="-0.2759"
                        y3="-0.0217"
                        z3="-2.7655"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.8791"
                        y3="-0.0720"
                        z3="2.6250"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.4191"
                        y3="-2.7224"
                        z3="0.0361"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-1.3405"
                        y3="2.7137"
                        z3="0.0379"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.5306"
                        y3="2.7077"
                        z3="0.2167"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-4.6082"
                        y3="-2.6228"
                        z3="0.2143"/>
                  <atom elementType="S"
                        id="a7"
                        x3="4.4437"
                        y3="-0.0903"
                        z3="-0.2060"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.9297"
                        y3="-1.0714"
                        z3="0.7508"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.8254"
                        y3="-0.1884"
                        z3="-1.6062"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0941"
                        y3="-0.0229"
                        z3="-0.0344"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6946"
                        y3="-0.0654"
                        z3="-0.1019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5426"
                        y3="-0.0018"
                        z3="0.0464"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.5739"
                        y3="-0.0323"
                        z3="-1.2589"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6323"
                        y3="-0.0346"
                        z3="1.1563"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.0267"
                        y3="-0.0560"
                        z3="1.1227"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.9682"
                        y3="-0.0534"
                        z3="-1.2926"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.2626"
                        y3="-1.1995"
                        z3="0.0849"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2274"
                        y3="1.2164"
                        z3="0.0867"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.9364"
                        y3="1.5210"
                        z3="0.3584"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.6200"
                        y3="1.2366"
                        z3="0.1644"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.6552"
                        y3="-1.1793"
                        z3="0.1625"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.3338"
                        y3="0.0388"
                        z3="0.2023"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1133"
                        y3="-0.0276"
                        z3="2.1134"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4717"
                        y3="-0.0582"
                        z3="-2.2556"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4513"
                        y3="2.2755"
                        z3="-0.2646"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6784"
                        y3="1.6627"
                        z3="1.4061"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.0204"
                        y3="1.5957"
                        z3="0.2420"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.4204"
                        y3="0.0547"
                        z3="0.2628"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 6 Cl 6 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">432.9208999999998</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/C13H6Cl6O2S/c1-22(20,21)10-4-6(14)5(2-7(10)15)11-12(18)8(16)3-9(17)13(11)19/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,22,16,10,13,15,20,21,11,12,18,17,1,2,5,6,4,3,8,9,7/E:(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;;s7;s10;s1s10;s10;s2s11s14;s11s13;s3s12;s4s12;s7;s5s18;s6s17;s20s21;s14;s16;s19;s19;s19;s22;/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-20430.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=000149200.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">000149200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 6 7 7 7 7 10 10 10 11 11 12 12 13 14 14 16 17 18 19 19 19 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 15 17 18 20 21 8 9 11 19 12 13 14 15 16 17 18 16 15 23 24 21 20 25 26 27 22 22 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7298 1.7274 1.7416 1.7409 1.7309 1.7305 1.454 1.4546 1.7524 1.777 1.4509 1.3949 1.3948 1.3949 1.3948 1.398 1.3981 1.3949 1.395 1.0888 1.0867 1.3949 1.3949 1.0921 1.0883 1.0928 1.3949 1.3949 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 8 9 9 11 12 12 13 7 7 15 10 10 17 1 1 10 10 10 15 2 2 11 11 11 13 3 3 12 4 4 12 7 7 7 25 25 26 5 5 18 6 6 17 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 11 19 11 19 19 13 14 14 15 16 16 17 18 18 10 16 16 15 23 23 11 14 14 13 24 24 12 21 21 12 20 20 25 26 27 26 27 27 18 22 22 17 22 22 21 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">120.0136 107.7049 108.0688 108.6665 107.1058 104.1819 121.8085 118.1966 119.9949 122.0162 117.9835 120.0003 120.2151 120.2176 119.5674 121.9568 118.0426 120.0005 120.0089 120.1395 119.8517 121.8149 118.1944 119.9907 120.0048 121.0075 118.9876 119.9301 119.8513 120.2186 119.938 119.8479 120.214 108.7904 110.9846 107.6496 110.7278 109.4281 109.1968 122.6291 117.3734 119.9974 122.6419 117.3646 119.9935 120.0091 119.9901 120.0008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">8 8 9 9 19 19 8 8 8 9 9 9 11 11 11 13 13 14 14 12 12 14 14 12 12 13 13 7 7 16 16 7 7 15 15 10 10 18 18 10 10 17 17 1 1 10 10 10 10 23 23 3 3 12 12 4 4 12 12 5 5 18 18 6 6 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 15 15 15 15 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 17 18 17 18 1 16 1 16 15 23 15 23 2 14 2 14 13 24 13 24 3 21 3 21 4 20 4 20 11 24 11 24 2 11 2 11 6 22 6 22 5 22 5 22 21 28 21 28 20 28 20 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">44.6811 -135.3909 176.1395 -3.9324 -69.9319 109.9962 -171.4814 -49.4144 70.0316 57.9085 179.9755 -60.5785 -57.1263 64.9407 -175.6133 89.9837 -90.037 -89.9801 89.9991 -0.0863 -179.9631 179.8769 0.0001 179.9503 -0.0172 -0.0142 -179.9818 -0.1453 179.9267 179.928 0.0001 -179.9438 -0.0685 -0.0142 179.8611 0.0126 -179.9961 -179.9669 0.0245 0.074 -179.9991 -179.9465 -0.0197 -179.8674 0.2547 0.0142 -179.8637 -179.9164 0.0141 0.0513 179.9818 0.0169 179.974 -179.9745 -0.0173 -0.0327 179.9347 -179.9596 0.0078 179.9685 -0.0232 -0.0005 -179.9923 179.9646 -0.0436 0.0053 179.997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 70598 LenC2= 11455 LenP2D= 33615.</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= 288 RedAO= T EigKep= 3.06D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 8 out of a maximum of 154</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="78">0.00338 0.01105 0.01415 0.01725 0.01896 0.01927 0.02121 0.02134 0.02139 0.02148 0.02154 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02160 0.02168 0.02238 0.02910 0.06404 0.06764 0.08371 0.09143 0.12716 0.13839 0.15797 0.15943 0.16000 0.16005 0.16302 0.17616 0.19753 0.21767 0.23450 0.24248 0.24611 0.24805 0.24999 0.24999 0.25000 0.25000 0.25000 0.25005 0.25020 0.25058 0.25114 0.26035 0.27344 0.28572 0.28922 0.31349 0.31852 0.32432 0.32496 0.32742 0.34549 0.34649 0.34980 0.35019 0.35175 0.35378 0.38661 0.42362 0.42461 0.42590 0.43074 0.45267 0.46061 0.46333 0.46475 0.46501 0.46529 0.46767 0.48313 0.56566 0.92215</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.81363934D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165300 0.00000423 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000412 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">3.42210 3.42986 3.40685 3.41031 3.40803 3.40725 3.07419 3.09257 3.65401 3.61446 2.83145 2.67692 2.67629 2.65131 2.65235 2.68205 2.68146 2.65747 2.66088 2.06716 2.07318 2.66871 2.66806 2.07585 2.07473 2.07706 2.65906 2.65915 2.06470 2.11071 1.92372 1.89858 1.81305 1.87055 1.82616 2.13005 2.08539 2.06775 2.17591 1.98544 2.12031 2.10857 2.10892 2.06568 2.09073 2.06884 2.12361 2.10205 2.09015 2.09099 2.13153 2.06511 2.08648 2.06616 2.07647 2.14050 2.07752 2.10013 2.10552 2.07769 2.09851 2.10697 1.86126 1.86600 1.82167 1.97923 1.95792 1.96479 2.11837 2.06353 2.10128 2.11774 2.06314 2.10230 2.08460 2.09926 2.09933 0.87178 -2.21108 -3.12600 0.07433 -1.16663 2.03371 -3.05163 -0.92909 1.15625 0.92195 3.04449 -1.15336 -0.99597 1.12658 -3.07127 1.57624 -1.57217 -1.56587 1.56891 0.00020 -3.14092 -3.14089 0.00117 3.14090 -0.00266 -0.00118 3.13843 0.07104 -3.08253 -3.13360 -0.00399 3.08887 -0.04244 0.00392 -3.12739 -0.00925 3.13831 3.13900 0.00337 0.00875 -3.13857 -3.13949 -0.00363 3.13955 -0.01273 -0.00250 3.12840 3.13263 0.00257 -0.00698 -3.13705 0.00459 -3.13689 3.14014 -0.00134 -0.00385 3.13766 -3.13965 0.00186 -3.14142 0.00073 0.00025 -3.14078 3.14120 -0.00096 -0.00051 3.14053</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">0.00004 0.00004 0.00006 0.00007 0.00006 0.00006 -0.00012 -0.00002 -0.00016 -0.00011 -0.00006 -0.00004 -0.00006 -0.00001 0.00000 -0.00006 -0.00007 -0.00009 -0.00005 -0.00002 -0.00001 -0.00008 -0.00007 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">-0.00009 -0.00018 0.00018 0.00019 0.00007 0.00006 -0.00021 0.00007 -0.00092 -0.00076 0.00016 -0.00001 -0.00010 0.00022 -0.00005 -0.00014 -0.00010 -0.00012 -0.00009 0.00002 0.00007 0.00004 0.00004 0.00001 0.00003 0.00001 -0.00011 -0.00010 0.00003 0.00007 -0.00016 -0.00005 0.00020 -0.00022 0.00019 -0.00006 0.00000 0.00006 -0.00017 0.00029 -0.00011 -0.00006 -0.00003 0.00009 0.00004 0.00016 -0.00021 0.00016 -0.00006 -0.00010 0.00012 0.00004 -0.00016 0.00026 -0.00018 -0.00008 -0.00001 0.00004 -0.00003 0.00007 -0.00001 -0.00005 0.00013 0.00059 -0.00016 -0.00004 -0.00015 -0.00030 -0.00009 0.00014 -0.00004 -0.00008 0.00014 -0.00006 0.00009 -0.00005 -0.00004 0.00000 -0.00016 0.00013 -0.00003 0.00003 -0.00013 -0.00269 -0.00235 -0.00249 -0.00258 -0.00223 -0.00238 -0.00279 -0.00245 -0.00260 0.00000 0.00007 -0.00002 0.00005 -0.00015 -0.00003 -0.00014 -0.00002 0.00004 0.00004 0.00003 0.00003 0.00013 0.00035 0.00031 0.00053 -0.00036 0.00017 -0.00051 0.00002 -0.00008 0.00014 -0.00015 0.00007 0.00003 -0.00012 0.00010 -0.00005 0.00037 -0.00018 0.00025 -0.00030 -0.00007 -0.00028 -0.00007 -0.00028 0.00004 0.00019 -0.00018 -0.00003 -0.00002 -0.00016 0.00013 -0.00001 -0.00009 -0.00006 0.00005 0.00008 0.00011 0.00008 -0.00003 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">0.00006 0.00008 0.00008 0.00007 0.00010 0.00009 -0.00002 0.00012 -0.00049 -0.00030 -0.00009 -0.00002 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00003 0.00003 -0.00002 -0.00004 -0.00009 -0.00007 -0.00005 -0.00005 0.00001 0.00004 0.00003 -0.00004 -0.00004 -0.00009 0.00007 0.00000 -0.00002 0.00010 -0.00002 0.00003 -0.00001 0.00007 0.00002 -0.00010 0.00012 0.00000 -0.00012 -0.00003 -0.00008 0.00011 -0.00013 0.00004 0.00009 -0.00004 -0.00014 0.00017 -0.00005 -0.00003 0.00008 0.00000 -0.00005 0.00006 -0.00010 0.00003 0.00006 -0.00022 0.00003 0.00022 0.00008 0.00002 -0.00012 0.00003 -0.00012 0.00008 0.00000 -0.00008 0.00009 -0.00017 0.00009 0.00008 -0.00057 -0.00047 -0.00067 -0.00058 -0.00066 -0.00057 -0.00264 -0.00264 -0.00266 -0.00262 -0.00263 -0.00265 -0.00265 -0.00266 -0.00268 0.00014 0.00010 0.00003 -0.00001 0.00035 -0.00009 0.00046 0.00003 0.00006 0.00000 -0.00005 -0.00011 0.00024 -0.00065 0.00015 -0.00075 0.00063 -0.00005 0.00072 0.00003 0.00033 -0.00017 0.00037 -0.00013 -0.00022 0.00013 -0.00026 0.00009 -0.00078 -0.00007 -0.00035 0.00036 -0.00046 0.00041 -0.00039 0.00047 -0.00014 -0.00045 0.00037 0.00006 0.00005 0.00038 -0.00031 0.00003 0.00022 0.00011 -0.00010 -0.00021 -0.00024 -0.00013 0.00006 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">-0.00003 -0.00010 0.00025 0.00026 0.00017 0.00015 -0.00023 0.00019 -0.00141 -0.00106 0.00006 -0.00003 -0.00013 0.00019 -0.00001 -0.00011 -0.00012 -0.00015 -0.00006 -0.00001 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00001 -0.00007 -0.00008 -0.00001 0.00003 -0.00024 0.00002 0.00020 -0.00024 0.00029 -0.00008 0.00003 0.00005 -0.00010 0.00031 -0.00021 0.00007 -0.00003 -0.00003 0.00002 0.00008 -0.00010 0.00003 -0.00002 -0.00001 0.00008 -0.00010 0.00002 0.00021 -0.00021 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00009 0.00063 0.00007 0.00004 -0.00014 -0.00043 -0.00006 0.00002 0.00004 -0.00008 0.00005 0.00003 -0.00007 0.00004 0.00004 -0.00057 -0.00063 -0.00055 -0.00061 -0.00063 -0.00069 -0.00532 -0.00499 -0.00515 -0.00520 -0.00487 -0.00503 -0.00545 -0.00511 -0.00528 0.00014 0.00017 0.00001 0.00004 0.00019 -0.00011 0.00032 0.00001 0.00010 0.00004 -0.00002 -0.00008 0.00037 -0.00030 0.00045 -0.00022 0.00027 0.00012 0.00021 0.00005 0.00025 -0.00003 0.00023 -0.00006 -0.00019 0.00001 -0.00017 0.00004 -0.00041 -0.00025 -0.00010 0.00006 -0.00052 0.00013 -0.00046 0.00019 -0.00010 -0.00027 0.00019 0.00002 0.00003 0.00022 -0.00017 0.00001 0.00013 0.00005 -0.00005 -0.00013 -0.00013 -0.00005 0.00003 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">3.42207 3.42976 3.40710 3.41057 3.40820 3.40740 3.07396 3.09276 3.65260 3.61340 2.83151 2.67689 2.67616 2.65150 2.65234 2.68194 2.68134 2.65732 2.66082 2.06715 2.07320 2.66866 2.66803 2.07581 2.07470 2.07708 2.65899 2.65907 2.06469 2.11074 1.92348 1.89860 1.81325 1.87030 1.82645 2.12997 2.08542 2.06780 2.17582 1.98575 2.12010 2.10863 2.10888 2.06565 2.09075 2.06893 2.12351 2.10208 2.09012 2.09098 2.13161 2.06501 2.08650 2.06637 2.07626 2.14050 2.07751 2.10011 2.10555 2.07766 2.09853 2.10699 1.86117 1.86663 1.82174 1.97927 1.95779 1.96436 2.11831 2.06355 2.10132 2.11766 2.06319 2.10233 2.08452 2.09929 2.09937 0.87121 -2.21171 -3.12654 0.07373 -1.16726 2.03301 -3.05695 -0.93408 1.15109 0.91675 3.03963 -1.15839 -1.00141 1.12146 -3.07655 1.57638 -1.57200 -1.56585 1.56895 0.00039 -3.14104 -3.14057 0.00119 3.14100 -0.00263 -0.00121 3.13835 0.07141 -3.08284 -3.13315 -0.00421 3.08914 -0.04232 0.00413 -3.12733 -0.00899 3.13828 3.13922 0.00331 0.00856 -3.13856 -3.13966 -0.00359 3.13915 -0.01298 -0.00261 3.12846 3.13211 0.00269 -0.00744 -3.13686 0.00449 -3.13716 3.14033 -0.00132 -0.00382 3.13788 -3.13982 0.00188 -3.14129 0.00078 0.00020 -3.14092 3.14106 -0.00101 -0.00048 3.14064</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">0.000158 0.000032 0.009710 0.001653</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.385664e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 6 7 7 7 7 10 10 10 11 11 12 12 13 14 14 16 17 18 19 19 19 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 15 17 18 20 21 8 9 11 19 12 13 14 15 16 17 18 16 15 23 24 21 20 25 26 27 22 22 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8109 1.815 1.8028 1.8047 1.8035 1.803 1.6268 1.6365 1.9336 1.9127 1.4983 1.4166 1.4162 1.403 1.4036 1.4193 1.419 1.4063 1.4081 1.0939 1.0971 1.4122 1.4119 1.0985 1.0979 1.0991 1.4071 1.4072 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 8 9 9 11 12 12 13 7 7 15 10 10 17 1 1 10 10 10 15 2 2 11 11 11 13 3 3 12 4 4 12 7 7 7 25 25 26 5 5 18 6 6 17 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 11 19 11 19 19 13 14 14 15 16 16 17 18 18 10 16 16 15 23 23 11 14 14 13 24 24 12 21 21 12 20 20 25 26 27 26 27 27 18 22 22 17 22 22 21 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">120.9348 110.2211 108.7804 103.8802 107.1745 104.6315 122.0427 119.484 118.4733 124.6707 113.7572 121.4849 120.8119 120.832 118.355 119.7903 118.536 121.6737 120.4384 119.7565 119.8049 122.1277 118.3222 119.5467 118.3825 118.9731 122.6416 119.0329 120.3285 120.6377 119.0429 120.2355 120.7207 106.6426 106.9139 104.3743 113.4014 112.1808 112.5742 121.3739 118.2316 120.3945 121.3375 118.2094 120.453 119.4387 120.2785 120.2827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 8 9 9 19 19 8 8 8 9 9 9 11 11 11 13 13 14 14 12 12 14 14 12 12 13 13 7 7 16 16 7 7 15 15 10 10 18 18 10 10 17 17 1 1 10 10 10 10 23 23 3 3 12 12 4 4 12 12 5 5 18 18 6 6 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 15 15 15 15 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 17 18 17 18 1 16 1 16 15 23 15 23 2 14 2 14 13 24 13 24 3 21 3 21 4 20 4 20 11 24 11 24 2 11 2 11 6 22 6 22 5 22 5 22 21 28 21 28 20 28 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">49.9491 -126.6855 -179.1065 4.259 -66.8427 116.5227 -174.8456 -53.2328 66.2481 52.8238 174.4366 -66.0825 -57.0647 64.5481 -175.971 90.3118 -90.0786 -89.7175 89.8921 0.0113 -179.9617 -179.9597 0.0673 179.9604 -0.1527 -0.0678 179.8191 4.0703 -176.6161 -179.5421 -0.2285 176.979 -2.4316 0.2246 -179.186 -0.5297 179.8121 179.8512 0.193 0.5012 -179.8269 -179.8798 -0.2079 179.8832 -0.7292 -0.1435 179.2441 179.4867 0.1471 -0.4001 -179.7398 0.2629 -179.7306 179.9167 -0.0769 -0.2207 179.7747 -179.8886 0.1068 -179.9903 0.0419 0.0142 -179.9536 179.9772 -0.0549 -0.029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.2759"
                                 y3="-0.0217"
                                 z3="-2.7655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.8791"
                                 y3="-0.0720"
                                 z3="2.6250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.4191"
                                 y3="-2.7224"
                                 z3="0.0361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-1.3405"
                                 y3="2.7137"
                                 z3="0.0379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-4.5306"
                                 y3="2.7077"
                                 z3="0.2167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-4.6082"
                                 y3="-2.6228"
                                 z3="0.2143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="4.4437"
                                 y3="-0.0903"
                                 z3="-0.2060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.9297"
                                 y3="-1.0714"
                                 z3="0.7508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.8254"
                                 y3="-0.1884"
                                 z3="-1.6062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0941"
                                 y3="-0.0229"
                                 z3="-0.0344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6946"
                                 y3="-0.0654"
                                 z3="-0.1019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5426"
                                 y3="-0.0018"
                                 z3="0.0464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.5739"
                                 y3="-0.0323"
                                 z3="-1.2589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6323"
                                 y3="-0.0346"
                                 z3="1.1563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.0267"
                                 y3="-0.0560"
                                 z3="1.1227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.9682"
                                 y3="-0.0534"
                                 z3="-1.2926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.2626"
                                 y3="-1.1995"
                                 z3="0.0849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2274"
                                 y3="1.2164"
                                 z3="0.0867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.9364"
                                 y3="1.5210"
                                 z3="0.3584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.6200"
                                 y3="1.2366"
                                 z3="0.1644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.6552"
                                 y3="-1.1793"
                                 z3="0.1625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.3338"
                                 y3="0.0388"
                                 z3="0.2023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.1133"
                                 y3="-0.0276"
                                 z3="2.1134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4717"
                                 y3="-0.0582"
                                 z3="-2.2556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4513"
                                 y3="2.2755"
                                 z3="-0.2646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.6784"
                                 y3="1.6627"
                                 z3="1.4061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.0204"
                                 y3="1.5957"
                                 z3="0.2420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.4204"
                                 y3="0.0547"
                                 z3="0.2628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 6 Cl 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">432.9208999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6Cl6O2S/c1-22(20,21)10-4-6(14)5(2-7(10)15)11-12(18)8(16)3-9(17)13(11)19/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,22,16,10,13,15,20,21,11,12,18,17,1,2,5,6,4,3,8,9,7/E:(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;;s7;s10;s1s10;s10;s2s11s14;s11s13;s3s12;s4s12;s7;s5s18;s6s17;s20s21;s14;s16;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="0.05655"
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                           <atom elementType="Cl"
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                                 x3="-1.467051"
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                                 z3="-0.005975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="Cl"
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                                 x3="-4.723674"
                                 y3="2.748316"
                                 z3="0.13078">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-4.718886"
                                 y3="-2.756214"
                                 z3="0.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
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                                 x3="4.591089"
                                 y3="-0.096795"
                                 z3="-0.273087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="5.196027"
                                 y3="-1.311189"
                                 z3="0.624544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.808819"
                                 y3="-0.05996"
                                 z3="-1.894636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.145226"
                                 y3="-0.003613"
                                 z3="-0.002519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.671605"
                                 y3="-0.000518"
                                 z3="-0.060493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.642517"
                                 y3="-0.004082"
                                 z3="0.053503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.560924"
                                 y3="-0.021905"
                                 z3="-1.230393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.597409"
                                 y3="0.016259"
                                 z3="1.20322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.005182"
                                 y3="0.016236"
                                 z3="1.17403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.966522"
                                 y3="-0.022125"
                                 z3="-1.273911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.367662"
                                 y3="-1.222997"
                                 z3="0.106094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.370282"
                                 y3="1.2140"
                                 z3="0.06359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.238013"
                                 y3="1.563756"
                                 z3="0.421495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.781024"
                                 y3="1.210872"
                                 z3="0.12008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.778737"
                                 y3="-1.219065"
                                 z3="0.162787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.488849"
                                 y3="-0.004242"
                                 z3="0.169646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.073482"
                                 y3="0.033599"
                                 z3="2.163326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.529403"
                                 y3="-0.04833"
                                 z3="-2.215218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.737238"
                                 y3="2.359085"
                                 z3="-0.147151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.998618"
                                 y3="1.576787"
                                 z3="1.492895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.320207"
                                 y3="1.536016"
                                 z3="0.231269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.580598"
                                 y3="-0.004464"
                                 z3="0.21256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 6 Cl 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">432.9208999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6Cl6O2S/c1-22(20,21)10-4-6(14)5(2-7(10)15)11-12(18)8(16)3-9(17)13(11)19/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,22,16,10,13,15,20,21,11,12,18,17,1,2,5,6,4,3,8,9,7/E:(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;;s7;s10;s1s10;s10;s2s11s14;s11s13;s3s12;s4s12;s7;s5s18;s6s17;s20s21;s14;s16;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.430584 0.000000 4.126147 5.844797 0.000000 4.119666 5.836556 5.557136 0.000000 5.955319 8.498834 6.420421 3.259601 0.000000 5.960960 8.504312 3.260340 6.420388 5.505389 0.000000 5.549696 3.470389 6.631292 6.709585 9.747952 9.695315 0.000000 6.638852 3.417122 6.838913 7.841528 10.729578 10.027509 1.626790 0.000000 5.239501 5.026066 7.117849 7.140694 10.141851 10.126802 1.636516 2.839326 0.000000 2.799102 4.106749 3.075372 3.076829 5.343506 5.343059 4.744952 5.534614 5.303381 0.000000 4.076752 2.823324 4.983925 4.983362 7.891947 7.892806 1.933619 2.925720 2.816966 2.817429 0.000000 3.125788 5.283796 2.783538 2.785063 4.132214 4.131427 6.242844 6.985721 6.739296 1.498339 4.315630 0.000000 1.810895 4.619699 3.667372 3.665175 6.119959 6.122048 4.142978 5.156279 4.299683 1.416566 2.413316 2.550267 0.000000 4.108711 2.775226 3.647685 3.651542 6.076856 6.074607 4.259312 4.821231 5.228623 1.416230 2.428897 2.517843 2.434186 0.000000 4.615917 1.815005 4.584788 4.588960 7.336902 7.334490 2.965440 3.499354 4.157270 2.451309 1.403013 3.815980 2.805100 1.408076 0.000000 2.773089 4.134321 4.607225 4.606510 7.376125 7.377355 2.809906 3.961757 2.909533 2.465007 1.403564 3.845454 1.406271 2.830569 2.448546 0.000000 3.721717 6.031875 1.802826 4.099528 4.617653 2.809600 7.059484 7.581949 7.540388 2.537304 5.188103 1.419279 3.435904 3.395745 4.668827 4.704429 0.000000 3.717762 6.028300 4.097612 1.804661 2.810177 4.615792 7.091700 7.996266 7.549643 2.537287 5.187588 1.418966 3.434214 3.397135 4.670375 4.703698 2.437368 0.000000 6.647458 3.630143 7.992193 6.826952 10.036080 10.855389 1.912690 2.882412 2.860966 5.622784 3.043964 7.066487 5.207515 4.953892 3.662284 4.011493 8.106279 7.624735 0.000000 4.671388 7.272582 4.617334 2.795760 1.803451 4.077865 8.482738 9.338239 8.914006 3.835235 6.567838 2.460438 4.711267 4.665937 6.001512 6.041339 2.814516 1.411876 9.030970 0.000000 4.674486 7.275408 2.795671 4.617730 4.078485 1.803039 8.455972 8.987107 8.906326 3.834977 6.568228 2.459992 4.712410 4.664673 6.000192 6.041918 1.412219 2.813075 9.439958 2.430313 0.000000 5.088015 7.826941 4.109006 4.109166 2.762829 2.762185 9.091196 9.783243 9.524232 4.347033 7.164152 2.848700 5.240289 5.190251 6.571274 6.614830 2.447210 2.446157 9.855652 1.407115 1.407161 0.000000 4.975852 2.886693 3.818250 3.820125 5.874830 5.873306 5.134383 5.515140 6.236925 2.177177 3.420055 2.719821 3.428996 1.093894 2.170363 3.924449 3.430804 3.431358 5.661073 4.518632 4.517844 4.979061 0.000000 2.939829 4.983130 5.358425 5.368662 8.119856 8.114134 2.832802 4.095112 2.301879 3.471553 2.159942 4.749103 2.201247 3.927148 3.430157 1.097079 5.545230 5.549176 4.109458 6.845488 6.842380 7.412515 5.020947 0.000000 6.220983 4.134163 8.056479 6.219803 9.472993 10.757567 2.463446 3.778480 2.985064 5.426022 3.137209 6.806328 4.927892 4.944747 3.833874 3.823168 7.960844 7.202254 1.098491 8.599453 9.242351 9.529236 5.700597 3.866146 0.000000 7.046161 2.882136 7.918083 6.744386 9.886900 10.714710 2.466911 3.022153 3.767006 5.585075 3.211837 6.976795 5.446580 4.678654 3.390819 4.405150 8.001505 7.514999 1.097897 8.893853 9.307413 9.708896 5.204601 4.742166 1.835772 0.000000 7.495689 4.500174 8.900369 7.888744 11.110674 11.844190 2.431110 3.086263 3.057925 6.650334 3.969680 8.112242 6.142712 6.000397 4.670971 4.862915 9.116297 8.698069 1.099135 10.107074 10.468229 10.918419 6.709074 4.781804 1.823852 1.827556 0.000000 6.030476 8.852392 4.969241 4.969245 2.884233 2.883559 10.183692 10.863374 10.601100 5.439625 8.256720 3.941291 6.308780 6.256964 7.646496 7.692133 3.437894 3.437000 10.933678 2.173490 2.173576 1.092592 5.981266 8.465704 10.591198 10.773087 12.000107 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2661354 0.0910087 0.0832383</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= 267 267 267 267 267 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 70598 LenC2= 11260 LenP2D= 32844.</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= 288 RedAO= T EigKep= 3.70D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 264 264 264 264 264 MxSgAt= 28 MxSgA2= 28.</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">-3805.55939363672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3805.52068813360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038705503129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3805.99166554743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.470977413835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3805.98915072769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002514819736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.15496831676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165817589063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16000785455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005039537793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16144874488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001440890333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16178868047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339935582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16180416559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015485124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16180594609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001780497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16213179534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000325849253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16213230343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16213174275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000560682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16213261726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000874511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16213266115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16213266184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16213266210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16213266220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.16213266203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000166</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">-3806.16213266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.797093392108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.487169851213e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.339314684088e+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=878306070.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270894 IEndB=      270894 NGot=   939524096 MDV=    73286667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286667 LenY=    73203282</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=  41616 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">-1.43620341e+00 1.45488473e+00 6.23279336e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 17 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020668243 0.000390613 -0.030257078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014880456 0.001077145 0.039450712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015397598 -0.025317934 -0.001128194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016507302 0.025738540 -0.001111189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016422991 0.031252463 0.000982873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017286560 -0.030737555 0.000929685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048953553 0.086241005 0.041222104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064106711 -0.124710934 0.114632492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042314091 -0.012109701 -0.176088841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005920202 -0.000038749 0.002694355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048961148 0.005469385 -0.003649018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010819052 0.000375620 -0.001488577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020602823 -0.001537029 0.016007949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003211793 -0.000600946 0.005070437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013961938 -0.000610246 -0.014961800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001738077 0.000756207 -0.006030773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008481585 0.007044712 0.000870484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009284171 -0.008043015 0.000871332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010478604 0.043233688 0.010554636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723845 -0.018372180 -0.000107016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001035813 0.018543859 -0.000003187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004889676 0.000096039 0.000229456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001800878 -0.000028551 0.002657661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007020840 -0.000462006 -0.003317408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001605324 0.004633142 -0.002668863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002976607 -0.000454287 0.006249142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005134976 -0.001871572 -0.001752350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002961406 0.000042285 0.000140975</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.176088841</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033050075</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">-3806.25002695277</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004118484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014232063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25003412488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007059954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004174849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007623611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004210570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000357204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004211994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004212298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004212338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004212328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000102</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">-3806.25004212</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">3.794401640744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.467412919818e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.242575444115e+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=878306070.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270894 IEndB=      270894 NGot=   939524096 MDV=    73286667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286667 LenY=    73203282</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=  41616 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="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-100.743052 -100.742919 -100.741119 -100.740323 -100.739558 -100.734391 -88.309097 -18.773848 -18.773257 -10.017954 -10.017224 -10.017023 -10.015478 -10.015089 -10.010305 -9.990163 -9.989359 -9.984656 -9.970330 -9.967622 -9.965213 -9.962725 -9.221892 -9.221774 -9.219926 -9.219183 -9.218413 -9.213264 -7.900911 -7.048170 -7.047900 -7.046246 -7.045526 -7.044762 -7.039298 -7.033877 -7.033748 -7.033109 -7.033036 -7.031907 -7.031047 -7.031027 -7.030376 -7.030281 -7.029596 -7.025285 -7.024649 -5.920567 -5.918987 -5.918142 -0.980721 -0.887738 -0.886594 -0.865139 -0.846632 -0.832333 -0.819234 -0.807344 -0.787259 -0.780678 -0.759536 -0.731417 -0.714016 -0.695914 -0.688616 -0.645560 -0.607487 -0.602036 -0.576434 -0.562167 -0.508809 -0.503822 -0.495196 -0.490253 -0.469786 -0.444423 -0.443219 -0.440335 -0.438627 -0.431530 -0.428850 -0.421684 -0.416971 -0.405655 -0.400143 -0.393326 -0.386638 -0.380199 -0.374755 -0.367453 -0.350381 -0.337951 -0.321364 -0.317840 -0.310022 -0.308865 -0.303785 -0.298591 -0.297501 -0.294748 -0.294513 -0.279237 -0.264239 -0.260951 -0.253447 -0.250474 -0.247093 -0.246676 -0.243957 -0.108269 -0.099994 -0.096243 -0.093503 -0.088576 -0.086671 -0.057319 -0.055252 -0.043216 -0.033099 -0.027997 -0.013249 -0.002409 0.011763 0.039801 0.050735 0.078598 0.100157 0.116724 0.120045 0.129795 0.135114 0.147344 0.147667 0.155315 0.173172 0.185753 0.190620 0.201328 0.204689 0.220624 0.228852 0.234019 0.247065 0.252767 0.265037 0.271718 0.285796 0.291314 0.307637 0.310633 0.317036 0.321614 0.323549 0.330285 0.338396 0.340921 0.345684 0.351225 0.351581 0.353744 0.361424 0.370982 0.375154 0.390304 0.392900 0.398911 0.414737 0.435706 0.438493 0.450098 0.460011 0.470496 0.478933 0.481172 0.496590 0.500872 0.519679 0.530369 0.536839 0.538834 0.544574 0.568104 0.580331 0.595681 0.614237 0.615043 0.631607 0.637120 0.642628 0.646519 0.651298 0.660724 0.666552 0.674202 0.684440 0.687972 0.701242 0.711125 0.720066 0.723559 0.737488 0.738372 0.764666 0.765819 0.771481 0.784481 0.793886 0.811243 0.817408 0.849879 0.859574 0.860286 0.878026 0.895905 0.907483 0.910671 0.917886 0.940350 0.950669 0.985099 1.003259 1.007596 1.009017 1.035406 1.060814 1.087842 1.118118 1.134267 1.139844 1.167205 1.174785 1.212197 1.213698 1.263185 1.330089 1.362869 1.379666 1.530843 5.049203 5.072601 5.101957 5.831289 5.831991 5.834271 5.837667 5.852906 5.855908 5.863926 5.865138 5.870393 5.870980 5.874811 5.878434 5.889719 5.891121 5.897965 5.907568 5.947662 5.949474 7.352583 8.683090 8.783369 8.809482 8.832891 8.894557 8.907725 22.177518 22.370075 22.482991 22.488583 22.496750 22.548698 22.579290 22.611982 22.626583 22.637506 22.649200 22.745140 22.751793 41.401911 41.436770 191.598716 217.577349 217.688312 217.715255 217.739278 217.804004 217.829570</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">137.016814 137.016821 137.016809 137.016843 137.016842 137.016830 121.098161 29.119314 29.119073 15.954902 15.954899 15.955579 15.955440 15.955432 15.955040 15.953123 15.953525 15.953816 15.953645 15.953482 15.953112 15.953998 21.398423 21.398367 21.398469 21.398331 21.398334 21.398361 18.406252 20.478686 20.478899 20.478693 20.478562 20.478556 20.478939 20.497866 20.497653 20.498343 20.498420 20.497915 20.498008 20.498515 20.498388 20.498012 20.498409 20.497771 20.498101 17.468874 17.474497 17.475953 2.586748 2.821723 1.806461 1.823286 2.397216 2.417299 2.566806 2.911351 2.685125 2.530386 2.037301 1.983606 2.048926 2.262325 2.509077 1.781016 2.071133 1.592369 2.098566 2.066639 1.768491 1.369766 1.667132 1.524676 1.717706 1.601712 1.790290 2.150832 1.445927 2.180524 1.971668 1.394255 1.165386 1.468825 1.598990 2.194176 2.032755 1.905559 1.837046 1.599491 1.711749 1.839805 2.242104 2.286822 2.258096 2.362793 2.224886 2.376850 2.077454 2.529142 2.260252 1.893982 1.890085 2.153926 2.040984 2.140170 2.191564 2.063370 2.365120 2.024490 1.929397 2.258228 1.766157 2.709362 1.735142 2.894378 2.772160 2.886862 3.069958 2.556145 2.859538 2.720992 2.922894 2.006725 2.051215 1.285758 1.265154 1.494744 1.101348 1.096032 1.541351 1.125247 1.197957 2.122405 1.411882 1.329592 1.159811 1.485411 1.667972 1.370973 1.407257 1.454224 1.427518 1.675125 1.475992 1.923924 1.650487 1.926532 1.878284 1.818630 1.881702 2.065721 2.006162 1.827080 1.952336 2.061559 1.714915 2.176655 2.451621 1.684112 2.161274 2.166692 1.695708 1.855304 1.813858 1.980933 1.985541 1.988207 2.029707 2.257571 2.275148 2.867360 2.543418 2.332380 2.674011 2.603042 2.109883 2.624989 2.705695 2.665785 2.627161 3.231232 2.690023 2.942251 3.046460 2.948371 2.681297 3.022421 3.065071 3.006467 3.147049 3.179412 2.789128 2.779209 2.920867 3.181890 2.850402 2.917577 2.850983 3.032410 2.578578 2.800236 2.691863 2.664086 2.926585 2.700016 2.955320 2.824228 2.716082 3.072486 3.104608 3.145938 2.930623 2.933749 3.101091 2.929228 3.076464 3.005310 3.062175 3.007798 2.973799 3.018280 3.042509 3.000291 2.850778 2.821635 3.903026 3.611547 3.371873 3.215475 3.384388 3.666682 4.126622 3.064543 3.697114 4.757627 3.444294 4.703046 13.876801 13.848240 13.853324 16.521906 16.518756 16.516654 16.521795 16.512655 16.574998 16.513642 16.513977 16.578358 16.537430 16.551732 16.563570 16.582625 16.576657 16.516283 16.511125 16.505426 16.516141 29.759805 34.825386 34.868999 34.876099 34.881528 34.903998 34.941273 57.406678 57.402700 57.406633 57.407865 57.395767 57.409732 57.409803 57.396003 57.403446 57.389761 57.397404 57.383086 57.391103 105.858282 105.853543 495.376266 561.817301 561.939055 561.966797 561.990958 562.064860 562.093486</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.794401640744D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3249.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T00:11:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.047249 0.066556 0.073363 0.063438 0.051681 0.053929 1.105795 -0.557255 -0.576605 0.440386 -0.094431 0.632385 -0.363013 -0.293443 -0.186590 -0.219264 -0.353991 -0.348969 -0.791879 -0.133506 -0.132775 -0.218429 0.287136 0.322480 0.261835 0.273062 0.301343 0.289512</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="104">-100.73439 -88.30910 -18.77385 -18.77326 -10.01795 -10.01722 -10.01702 -10.01548 -10.01509 -10.01031 -9.99016 -9.98936 -9.98466 -9.97033 -9.96762 -9.96521 -9.96272 -9.22189 -9.22177 -9.21993 -9.21918 -9.21841 -9.21326 -7.90091 -7.04817 -7.04790 -7.04625 -7.04553 -7.04476 -7.03930 -7.03388 -7.03375 -7.03311 -7.03304 -7.03191 -7.03105 -7.03103 -7.03038 -7.03028 -7.02960 -7.02529 -7.02465 -5.92057 -5.91899 -5.91814 -0.98072 -0.88774 -0.88659 -0.86514 -0.84663 -0.83233 -0.81923 -0.80734 -0.78726 -0.78068 -0.75954 -0.73142 -0.71402 -0.69591 -0.68862 -0.64556 -0.60749 -0.60204 -0.57643 -0.56217 -0.50881 -0.50382 -0.49520 -0.49025 -0.46979 -0.44442 -0.44322 -0.44033 -0.43863 -0.43153 -0.42885 -0.42168 -0.41697 -0.40566 -0.40014 -0.39333 -0.38664 -0.38020 -0.37476 -0.36745 -0.35038 -0.33795 -0.32136 -0.31784 -0.31002 -0.30886 -0.30378 -0.29859 -0.29750 -0.29475 -0.29451 -0.27924 -0.26424 -0.26095 -0.25345 -0.25047 -0.24709 -0.24668 -0.24396</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.10827 -0.09999 -0.09624 -0.09350 -0.08858 -0.08667 -0.05732 -0.05525 -0.04322 -0.03310 -0.02800 -0.01325 -0.00241 0.01176 0.03980 0.05073 0.07860 0.10016 0.11672 0.12004 0.12979 0.13511 0.14734 0.14767 0.15532 0.17317 0.18575 0.19062 0.20133 0.20469 0.22062 0.22885 0.23402 0.24706 0.25277 0.26504 0.27172 0.28580 0.29131 0.30764 0.31063 0.31704 0.32161 0.32355 0.33028 0.33840 0.34092 0.34568 0.35122 0.35158 0.35374 0.36142 0.37098 0.37515 0.39030 0.39290 0.39891 0.41474 0.43571 0.43849 0.45010 0.46001 0.47050 0.47893 0.48117 0.49659 0.50087 0.51968 0.53037 0.53684 0.53883 0.54457 0.56810 0.58033 0.59568 0.61424 0.61504 0.63161 0.63712 0.64263 0.64652 0.65130 0.66072 0.66655 0.67420 0.68444 0.68797 0.70124 0.71112 0.72007 0.72356 0.73749 0.73837 0.76467 0.76582 0.77148 0.78448 0.79389 0.81124 0.81741 0.84988 0.85957 0.86029 0.87803 0.89590 0.90748 0.91067 0.91789 0.94035 0.95067 0.98510 1.00326 1.00760 1.00902 1.03541 1.06081 1.08784 1.11812 1.13427 1.13984 1.16721 1.17479 1.21220 1.21370 1.26319 1.33009 1.36287 1.37967 1.53084 5.04920 5.07260 5.10196 5.83129 5.83199 5.83427 5.83767 5.85291 5.85591 5.86393 5.86514 5.87039 5.87098 5.87481 5.87843 5.88972 5.89112 5.89797 5.90757 5.94766 5.94947 7.35258 8.68309 8.78337 8.80948 8.83289 8.89456 8.90773 22.17752 22.37008 22.48299 22.48858 22.49675 22.54870 22.57929 22.61198 22.62658 22.63751 22.64920 22.74514 22.75179 41.40191 41.43677 191.59872 217.57735 217.68831 217.71526 217.73928 217.80400 217.82957</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                               delimiter="|"
                               dictRef="x:label"
                               size="288">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="288">0.74385 1.22399 0.97501 1.00957 1.09392 0.93027 1.79814 1.80234 1.78669 0.22736 0.22746 0.22842 0.86798 0.91660 0.72065 0.84520 0.95545 0.64142 0.74385 1.22399 0.97508 1.00949 1.09517 0.92749 1.79845 1.80256 1.78608 0.22727 0.22748 0.22854 0.87238 0.91906 0.71208 0.85314 0.96073 0.63571 0.74385 1.22398 0.97519 1.00925 1.09752 0.92459 1.79811 1.78655 1.80234 0.22727 0.22836 0.22735 0.86907 0.71977 0.91774 0.82342 0.63028 0.94787 0.74385 1.22399 0.97512 1.00933 1.09647 0.92425 1.79815 1.78661 1.80232 0.22732 0.22838 0.22739 0.86895 0.72017 0.91713 0.82906 0.63489 0.95026 0.74385 1.22399 0.97499 1.00969 1.09583 0.92281 1.79719 1.78738 1.80255 0.22750 0.22829 0.22759 0.85584 0.73027 0.91798 0.82130 0.64984 0.96276 0.74385 1.22399 0.97500 1.00968 1.09604 0.92282 1.79723 1.78738 1.80251 0.22749 0.22829 0.22759 0.85636 0.73029 0.91753 0.82125 0.64880 0.96159 0.74103 1.22739 0.97755 1.00563 1.13326 0.60993 1.79702 1.79747 1.79696 0.20985 0.20907 0.20818 0.69343 0.70589 0.70881 0.51641 0.42819 0.30668 1.13290 0.85889 0.98125 1.02378 1.16414 1.00612 1.08154 0.46628 0.37388 0.42814 1.13286 0.85890 0.97899 1.01571 1.21806 1.23795 0.80522 0.50267 0.51722 0.27729 1.17434 0.81382 0.75067 0.42567 0.89498 0.79631 0.90870 -0.13979 0.24084 -0.27347 1.17444 0.81383 0.73785 0.62925 0.80905 0.83262 0.92237 -0.00694 0.23993 -0.11592 1.17431 0.81381 0.74865 0.38352 0.90237 0.89109 0.81492 -0.12877 -0.39437 0.22917 1.17447 0.81378 0.73915 0.75086 0.90156 0.82885 0.80919 0.05853 0.24630 -0.01833 1.17438 0.81392 0.75447 0.54061 0.89848 0.77243 0.94425 0.01420 0.20710 0.18662 1.17443 0.81390 0.73742 0.72343 0.90344 0.83360 0.81330 -0.01450 0.23797 -0.08434 1.17436 0.81394 0.75321 0.55607 0.90881 0.75421 0.95832 -0.07380 0.19961 0.16029 1.17442 0.81381 0.73366 0.75046 0.88873 0.81567 0.84789 0.00221 0.03154 0.24650 1.17442 0.81381 0.73380 0.74908 0.88850 0.81352 0.84969 -0.00092 0.03036 0.24664 1.17432 0.81424 0.73642 0.79082 0.94587 0.78770 0.95010 0.22281 0.11629 0.19075 1.17442 0.81393 0.74031 0.65906 0.88658 0.82535 0.84368 -0.09172 -0.00635 0.24320 1.17442 0.81393 0.74040 0.65899 0.88716 0.82561 0.84256 -0.09141 -0.00711 0.24289 1.17435 0.81402 0.75189 0.53907 0.95971 0.88121 0.78326 0.17000 -0.04713 0.20470 0.50780 0.20680 0.49534 0.16886 0.50086 0.22861 0.49941 0.22248 0.50033 0.20264 0.50466 0.20348</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.005661 0.001456 0.047491 0.036359 0.020344 0.022336 0.927239 -0.516920 -0.544870 0.407918 -0.036475 0.565297 -0.304354 -0.306452 -0.138642 -0.205017 -0.304886 -0.298909 -0.729316 -0.088458 -0.087438 -0.231088 0.285398 0.335803 0.270528 0.278103 0.297028 0.291864</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">-1.18678341e+00 1.54090993e+00 8.98371016e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0165 3.9166 2.2834</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4455</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-180.3629 -179.9185 -180.2269</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">22.3171 6.4391 2.2172</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.1934 0.2509 -0.0575 22.3171 6.4391 2.2172</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.3071 1.3434 14.0300 44.1099 115.7102 44.9561 2.9489 -0.2911 -3.3533 11.1457</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11660.9448 -2771.9375 -1698.6447 591.3175 113.0598 -2.7238 3.5441 -40.4108 8.1032 -2473.5712 -2418.7771 -771.8127 60.8330 -46.1184 -6.1750</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-3806.2500421</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.538E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.59E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.14382,0.1865465,-0.0427265,16.5922257,4.7873051,1.6484363</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H6Cl6O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1867834 1.5409099 0.898371</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="-0.35297395"
                        y3="-0.04649805"
                        z3="-2.79357089">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022221 0.000012136 -0.000033403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014041 0.000004529 0.000041550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000034082 -0.000052517 0.000001528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000037338 0.000055082 0.000005535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000034220 0.000047641 0.000006991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027655 -0.000049050 0.000000805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000078261 0.000031150 0.000078942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000037240 0.000093446 -0.000075895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010179 0.000002100 0.000016332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000027813 0.000003831 0.000005444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000203505 0.000001873 0.000008887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000032087 -0.000006966 -0.000004222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000087299 0.000004307 0.000083776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009274 0.000010124 0.000032980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000092650 -0.000032304 -0.000117227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000111702 0.000003172 -0.000014758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000099759 0.000112011 -0.000005855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000092195 -0.000117571 0.000003910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000040983 -0.000067639 -0.000012980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000121141 -0.000124006 -0.000004566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000121353 0.000117615 -0.000010939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000052724 -0.000000980 0.000005553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007399 -0.000007271 -0.000014066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000293 -0.000004537 0.000010546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014199 -0.000039693 -0.000019870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005141 0.000011131 -0.000031264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012846 -0.000005484 0.000040346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016806 -0.000002133 0.000001920</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.89919933"
                        y3="0.05654974"
                        z3="2.75306439"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.46155502"
                        y3="-2.78148933"
                        z3="0.09017001"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-1.46705069"
                        y3="2.77481177"
                        z3="-0.00597491"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.72367403"
                        y3="2.7483156"
                        z3="0.1307796"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-4.71888649"
                        y3="-2.7562143"
                        z3="0.22790049"/>
                  <atom elementType="S"
                        id="a7"
                        x3="4.59108854"
                        y3="-0.09679495"
                        z3="-0.2730873"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.19602669"
                        y3="-1.311189"
                        z3="0.62454376"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.80881893"
                        y3="-0.05995979"
                        z3="-1.89463631"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.14522632"
                        y3="-0.00361273"
                        z3="-0.00251874"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67160483"
                        y3="-0.00051847"
                        z3="-0.06049293"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.64251746"
                        y3="-0.00408204"
                        z3="0.05350299"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.56092449"
                        y3="-0.02190537"
                        z3="-1.23039318"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.59740874"
                        y3="0.01625889"
                        z3="1.20321994"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.00518202"
                        y3="0.01623579"
                        z3="1.17402978"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.96652173"
                        y3="-0.02212495"
                        z3="-1.27391093"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.36766191"
                        y3="-1.2229966"
                        z3="0.10609424"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.37028197"
                        y3="1.21399965"
                        z3="0.06359013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.23801326"
                        y3="1.56375573"
                        z3="0.42149499"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.78102406"
                        y3="1.21087166"
                        z3="0.12008039"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.77873713"
                        y3="-1.21906507"
                        z3="0.16278748"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.48884861"
                        y3="-0.00424165"
                        z3="0.16964581"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.07348157"
                        y3="0.03359898"
                        z3="2.16332594"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.52940306"
                        y3="-0.04833004"
                        z3="-2.21521845"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.73723775"
                        y3="2.35908514"
                        z3="-0.14715079"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.99861771"
                        y3="1.57678729"
                        z3="1.49289524"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.32020652"
                        y3="1.53601615"
                        z3="0.23126925"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.58059753"
                        y3="-0.00446408"
                        z3="0.21255998"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">432.9208999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H6Cl6O2S/c1-22(20,21)10-4-6(14)5(2-7(10)15)11-12(18)8(16)3-9(17)13(11)19/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,22,16,10,13,15,20,21,11,12,18,17,1,2,5,6,4,3,8,9,7/E:(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;;s7;s10;s1s10;s10;s2s11s14;s11s13;s3s12;s4s12;s7;s5s18;s6s17;s20s21;s14;s16;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H6Cl6O2S)]</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="-0.35297"
                        y3="-0.0465"
                        z3="-2.79357"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.8992"
                        y3="0.05655"
                        z3="2.75306"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.46156"
                        y3="-2.78149"
                        z3="0.09017"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-1.46705"
                        y3="2.77481"
                        z3="-0.00598"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.72367"
                        y3="2.74832"
                        z3="0.13078"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-4.71889"
                        y3="-2.75621"
                        z3="0.2279"/>
                  <atom elementType="S"
                        id="a7"
                        x3="4.59109"
                        y3="-0.0968"
                        z3="-0.27309"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.19603"
                        y3="-1.31119"
                        z3="0.62454"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.80882"
                        y3="-0.05996"
                        z3="-1.89464"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.14523"
                        y3="-0.00361"
                        z3="-0.00252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67161"
                        y3="-0.00052"
                        z3="-0.06049"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.64252"
                        y3="-0.00408"
                        z3="0.0535"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.56092"
                        y3="-0.02191"
                        z3="-1.23039"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.59741"
                        y3="0.01626"
                        z3="1.20322"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.00518"
                        y3="0.01624"
                        z3="1.17403"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.96652"
                        y3="-0.02213"
                        z3="-1.27391"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.36766"
                        y3="-1.2230"
                        z3="0.10609"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.37028"
                        y3="1.2140"
                        z3="0.06359"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.23801"
                        y3="1.56376"
                        z3="0.4215"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.78102"
                        y3="1.21087"
                        z3="0.12008"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.77874"
                        y3="-1.21907"
                        z3="0.16279"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.48885"
                        y3="-0.00424"
                        z3="0.16965"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.07348"
                        y3="0.0336"
                        z3="2.16333"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.5294"
                        y3="-0.04833"
                        z3="-2.21522"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.73724"
                        y3="2.35909"
                        z3="-0.14715"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.99862"
                        y3="1.57679"
                        z3="1.4929"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.32021"
                        y3="1.53602"
                        z3="0.23127"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.5806"
                        y3="-0.00446"
                        z3="0.21256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 6 Cl 6 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">432.9208999999998</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/C13H6Cl6O2S/c1-22(20,21)10-4-6(14)5(2-7(10)15)11-12(18)8(16)3-9(17)13(11)19/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,22,16,10,13,15,20,21,11,12,18,17,1,2,5,6,4,3,8,9,7/E:(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;;s7;s10;s1s10;s10;s2s11s14;s11s13;s3s12;s4s12;s7;s5s18;s6s17;s20s21;s14;s16;s19;s19;s19;s22;/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-21012.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=000149200-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000190 0.000057 0.035259 0.007827</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">-2.036240e-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">2830.9020933919</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">636</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-0.352974"
                                 y3="-0.046498"
                                 z3="-2.793571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.899199"
                                 y3="0.05655"
                                 z3="2.753064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.461555"
                                 y3="-2.781489"
                                 z3="0.09017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-1.467051"
                                 y3="2.774812"
                                 z3="-0.005975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-4.723674"
                                 y3="2.748316"
                                 z3="0.13078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-4.718886"
                                 y3="-2.756214"
                                 z3="0.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="4.591089"
                                 y3="-0.096795"
                                 z3="-0.273087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.196027"
                                 y3="-1.311189"
                                 z3="0.624544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.808819"
                                 y3="-0.05996"
                                 z3="-1.894636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.145226"
                                 y3="-0.003613"
                                 z3="-0.002519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.671605"
                                 y3="-0.000518"
                                 z3="-0.060493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.642517"
                                 y3="-0.004082"
                                 z3="0.053503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.560924"
                                 y3="-0.021905"
                                 z3="-1.230393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.597409"
                                 y3="0.016259"
                                 z3="1.20322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.005182"
                                 y3="0.016236"
                                 z3="1.17403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.966522"
                                 y3="-0.022125"
                                 z3="-1.273911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.367662"
                                 y3="-1.222997"
                                 z3="0.106094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.370282"
                                 y3="1.2140"
                                 z3="0.06359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.238013"
                                 y3="1.563756"
                                 z3="0.421495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.781024"
                                 y3="1.210872"
                                 z3="0.12008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.778737"
                                 y3="-1.219065"
                                 z3="0.162787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.488849"
                                 y3="-0.004242"
                                 z3="0.169646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.073482"
                                 y3="0.033599"
                                 z3="2.163326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.529403"
                                 y3="-0.04833"
                                 z3="-2.215218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.737238"
                                 y3="2.359085"
                                 z3="-0.147151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.998618"
                                 y3="1.576787"
                                 z3="1.492895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.320207"
                                 y3="1.536016"
                                 z3="0.231269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.580598"
                                 y3="-0.004464"
                                 z3="0.21256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 6 Cl 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">432.9208999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6Cl6O2S/c1-22(20,21)10-4-6(14)5(2-7(10)15)11-12(18)8(16)3-9(17)13(11)19/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,22,16,10,13,15,20,21,11,12,18,17,1,2,5,6,4,3,8,9,7/E:(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;;s7;s10;s1s10;s10;s2s11s14;s11s13;s3s12;s4s12;s7;s5s18;s6s17;s20s21;s14;s16;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.430584 0.000000 4.126147 5.844796 0.000000 4.119666 5.836556 5.557135 0.000000 5.955320 8.498833 6.420422 3.259601 0.000000 5.960959 8.504311 3.260339 6.420388 5.505389 0.000000 5.549696 3.470388 6.631292 6.709585 9.747952 9.695315 0.000000 6.638853 3.417123 6.838913 7.841528 10.729578 10.027508 1.626790 0.000000 5.239501 5.026066 7.117848 7.140694 10.141851 10.126801 1.636516 2.839326 0.000000 2.799102 4.106748 3.075371 3.076829 5.343507 5.343058 4.744952 5.534614 5.303380 0.000000 4.076752 2.823324 4.983925 4.983363 7.891947 7.892806 1.933619 2.925721 2.816966 2.817429 0.000000 3.125788 5.283795 2.783538 2.785063 4.132214 4.131427 6.242844 6.985721 6.739296 1.498339 4.315629 0.000000 1.810895 4.619699 3.667371 3.665175 6.119959 6.122047 4.142979 5.156280 4.299684 1.416565 2.413317 2.550266 0.000000 4.108711 2.775226 3.647685 3.651542 6.076857 6.074607 4.259313 4.821231 5.228623 1.416230 2.428897 2.517843 2.434186 0.000000 4.615917 1.815004 4.584788 4.588960 7.336902 7.334489 2.965441 3.499355 4.157270 2.451309 1.403014 3.815980 2.805100 1.408076 0.000000 2.773089 4.134320 4.607225 4.606511 7.376125 7.377354 2.809907 3.961757 2.909533 2.465007 1.403564 3.845454 1.406272 2.830569 2.448547 0.000000 3.721717 6.031875 1.802826 4.099529 4.617654 2.809599 7.059485 7.581950 7.540388 2.537305 5.188104 1.419280 3.435904 3.395745 4.668828 4.704430 0.000000 3.717762 6.028299 4.097612 1.804661 2.810177 4.615792 7.091701 7.996267 7.549643 2.537287 5.187589 1.418967 3.434213 3.397136 4.670375 4.703699 2.437369 0.000000 6.647458 3.630143 7.992193 6.826952 10.036080 10.855388 1.912690 2.882412 2.860966 5.622784 3.043964 7.066486 5.207515 4.953892 3.662284 4.011493 8.106279 7.624735 0.000000 4.671388 7.272582 4.617334 2.795759 1.803452 4.077865 8.482738 9.338240 8.914006 3.835236 6.567838 2.460439 4.711266 4.665937 6.001512 6.041339 2.814517 1.411876 9.030969 0.000000 4.674486 7.275408 2.795671 4.617730 4.078485 1.803038 8.455972 8.987107 8.906325 3.834977 6.568228 2.459992 4.712409 4.664674 6.000192 6.041918 1.412219 2.813075 9.439958 2.430313 0.000000 5.088016 7.826940 4.109006 4.109166 2.762830 2.762184 9.091196 9.783244 9.524232 4.347034 7.164152 2.848701 5.240289 5.190252 6.571274 6.614831 2.447210 2.446158 9.855653 1.407116 1.407161 0.000000 4.975853 2.886693 3.818250 3.820125 5.874831 5.873306 5.134383 5.515140 6.236924 2.177178 3.420055 2.719821 3.428995 1.093894 2.170362 3.924449 3.430805 3.431358 5.661072 4.518633 4.517844 4.979062 0.000000 2.939829 4.983129 5.358425 5.368662 8.119856 8.114133 2.832803 4.095112 2.301879 3.471553 2.159941 4.749102 2.201247 3.927148 3.430157 1.097078 5.545230 5.549176 4.109458 6.845487 6.842380 7.412515 5.020947 0.000000 6.220983 4.134163 8.056479 6.219804 9.472993 10.757566 2.463446 3.778480 2.985064 5.426022 3.137208 6.806328 4.927893 4.944747 3.833874 3.823168 7.960845 7.202255 1.098491 8.599453 9.242351 9.529237 5.700597 3.866146 0.000000 7.046161 2.882136 7.918083 6.744387 9.886900 10.714709 2.466911 3.022153 3.767006 5.585075 3.211837 6.976795 5.446581 4.678654 3.390819 4.405149 8.001505 7.514999 1.097897 8.893853 9.307413 9.708896 5.204601 4.742165 1.835772 0.000000 7.495689 4.500174 8.900370 7.888744 11.110674 11.844189 2.431110 3.086263 3.057925 6.650334 3.969680 8.112242 6.142712 6.000397 4.670971 4.862915 9.116298 8.698069 1.099136 10.107074 10.468230 10.918419 6.709074 4.781804 1.823852 1.827556 0.000000 6.030476 8.852392 4.969242 4.969246 2.884234 2.883559 10.183693 10.863375 10.601101 5.439626 8.256720 3.941292 6.308780 6.256965 7.646497 7.692134 3.437894 3.437001 10.933678 2.173490 2.173577 1.092592 5.981267 8.465704 10.591199 10.773088 12.000108 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H6Cl6O2S</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="0.269554"
                                 y3="-0.014109"
                                 z3="2.785796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.122537"
                                 y3="-0.019765"
                                 z3="-2.677362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.330908"
                                 y3="-2.779577"
                                 z3="-0.086626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="1.285954"
                                 y3="2.777347"
                                 z3="-0.068385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="4.538187"
                                 y3="2.778737"
                                 z3="-0.287412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.583331"
                                 y3="-2.72643"
                                 z3="-0.307369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-4.735903"
                                 y3="-0.145537"
                                 z3="0.392627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.35174"
                                 y3="-1.378067"
                                 z3="-0.472277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.912939"
                                 y3="-0.087635"
                                 z3="2.018508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.009036"
                                 y3="-0.012836"
                                 z3="0.000593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.823405"
                                 y3="-0.034717"
                                 z3="0.130031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.486299"
                                 y3="-0.000388"
                                 z3="-0.093421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.683735"
                                 y3="-0.020127"
                                 z3="1.246139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.78205"
                                 y3="-0.016921"
                                 z3="-1.186058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.188572"
                                 y3="-0.029423"
                                 z3="-1.12113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.087719"
                                 y3="-0.032602"
                                 z3="1.325336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.221451"
                                 y3="-1.213235"
                                 z3="-0.147354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.201952"
                                 y3="1.224042"
                                 z3="-0.139024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.415941"
                                 y3="1.498971"
                                 z3="-0.308463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.610782"
                                 y3="1.233032"
                                 z3="-0.231272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.630542"
                                 y3="-1.197186"
                                 z3="-0.239912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.328661"
                                 y3="0.02387"
                                 z3="-0.281794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.282733"
                                 y3="-0.008442"
                                 z3="-2.159308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.626366"
                                 y3="-0.050568"
                                 z3="2.280908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.908552"
                                 y3="2.306862"
                                 z3="0.236101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.203823"
                                 y3="1.498952"
                                 z3="-1.385675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.492671"
                                 y3="1.464029"
                                 z3="-0.090448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.41893"
                                 y3="0.033037"
                                 z3="-0.352411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 6 Cl 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">432.9208999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6Cl6O2S/c1-22(20,21)10-4-6(14)5(2-7(10)15)11-12(18)8(16)3-9(17)13(11)19/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,22,16,10,13,15,20,21,11,12,18,17,1,2,5,6,4,3,8,9,7/E:(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;;s7;s10;s1s10;s10;s2s11s14;s11s13;s3s12;s4s12;s7;s5s18;s6s17;s20s21;s14;s16;s19;s19;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2661354 0.0910087 0.0832383</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 70598 LenC2= 11260 LenP2D= 32844.</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= 288 RedAO= T EigKep= 3.70D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 264 264 264 264 264 MxSgAt= 28 MxSgA2= 28.</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">-3805.63131766756</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3805.10828206296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.523035604592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3805.83266388935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.724381826385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.01564907987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182985190517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.19345737487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177808295007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.20783521655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014377841679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.24416935072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036334134169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.24924913750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005079786780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.24949506654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245929044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.24959870972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103643177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.24961102853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012318813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004308987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000432061333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004129374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001796124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004375109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002457351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004378985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004400669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004402572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004402793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004402805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004402813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3806.25004402807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</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">-3806.25004403</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.794401663117e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.467412934106e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.242575540524e+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=878306530.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271354 IEndB=      271354 NGot=   939524096 MDV=    73286207</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286207 LenY=    73202822</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=  41616 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523524 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=878044098.</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= 41616 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 2.24D-14 1.15D-09 XBig12= 5.57D+02 8.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 2.24D-14 1.15D-09 XBig12= 1.80D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 2.24D-14 1.15D-09 XBig12= 8.65D-01 1.77D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 2.24D-14 1.15D-09 XBig12= 2.70D-03 6.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 2.24D-14 1.15D-09 XBig12= 1.34D-06 1.41D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 2.24D-14 1.15D-09 XBig12= 3.06D-10 1.90D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.24D-14 1.15D-09 XBig12= 9.77D-14 2.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.24D-14 1.15D-09 XBig12= 3.78D-16 2.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 87 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 237.11 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">315.567 -2.408 218.836 12.453 1.470 176.939</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">514.407 14.197 447.271 33.533 21.482 402.411</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">PT2876.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T00:23:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-100.74305 -100.74292 -100.74112 -100.74033 -100.73956 -100.73439 -88.30910 -18.77385 -18.77325 -10.01796 -10.01722 -10.01702 -10.01548 -10.01509 -10.01030 -9.99016 -9.98936 -9.98465 -9.97033 -9.96762 -9.96521 -9.96272 -9.22189 -9.22177 -9.21993 -9.21919 -9.21841 -9.21326 -7.90091 -7.04817 -7.04790 -7.04625 -7.04553 -7.04476 -7.03930 -7.03388 -7.03375 -7.03310 -7.03304 -7.03191 -7.03105 -7.03103 -7.03038 -7.03028 -7.02959 -7.02528 -7.02464 -5.92057 -5.91899 -5.91814 -0.98072 -0.88774 -0.88659 -0.86514 -0.84663 -0.83233 -0.81923 -0.80734 -0.78726 -0.78068 -0.75954 -0.73142 -0.71402 -0.69591 -0.68862 -0.64556 -0.60749 -0.60204 -0.57643 -0.56217 -0.50881 -0.50382 -0.49520 -0.49025 -0.46979 -0.44442 -0.44322 -0.44033 -0.43863 -0.43153 -0.42885 -0.42168 -0.41697 -0.40565 -0.40014 -0.39333 -0.38664 -0.38020 -0.37475 -0.36745 -0.35038 -0.33795 -0.32136 -0.31784 -0.31002 -0.30886 -0.30378 -0.29859 -0.29750 -0.29475 -0.29451 -0.27924 -0.26424 -0.26095 -0.25345 -0.25047 -0.24709 -0.24668 -0.24396</array>
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                     <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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.005679 0.001465 0.047475 0.036365 0.020349 0.022340 0.927251 -0.516922 -0.544885 0.407986 -0.036467 0.565289 -0.304452 -0.306433 -0.138659 -0.205004 -0.304842 -0.298918 -0.729328 -0.088474 -0.087436 -0.231090 0.285385 0.335802 0.270529 0.278104 0.297030 0.291863</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.005679 0.001465 0.047475 0.036365 0.020349 0.022340 0.927251 -0.516922 -0.544885 0.407986 -0.036467 0.565289 -0.304452 -0.021048 -0.138659 0.130798 -0.304842 -0.298918 0.116333 -0.088474 -0.087436 0.060773</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">1.14906481e+00 1.53879365e+00 -9.49622781e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15566555e+02 -2.40789925e+00 2.18835570e+02 1.24525260e+01 1.47006675e+00 1.76938587e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0012 0.0010 0.0024 1.6898 3.4067 5.9026 14.4768 25.6275 35.6836</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">14.3448 25.6201 35.6833 54.6792 65.6655 67.5548 88.3433 113.2856 118.9312 126.9212 151.0750 154.1854 166.2064 184.0031 195.4103 199.2967 207.6195 227.6293 228.9672 256.6743 293.4395 303.9103 312.0768 320.6155 324.0680 331.8021 337.9437 386.7586 405.9612 449.0219 454.5530 495.0134 524.4619 539.7731 575.0313 592.0300 594.4453 602.7488 645.8760 666.3686 723.2136 741.0640 753.2799 796.1512 813.0440 846.7168 866.6638 891.1240 895.1415 929.1736 978.2343 1001.0249 1015.5265 1047.5511 1090.8668 1125.6239 1157.9149 1224.2439 1233.3769 1303.3845 1308.2919 1339.7425 1359.6791 1374.9147 1377.3931 1409.3534 1421.7495 1444.7985 1544.6353 1556.7115 1561.5803 1585.5383 3031.1705 3132.0014 3166.2438 3180.0615 3184.4368 3189.1371</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">18.1038 12.5040 17.5950 6.7406 27.7796 19.6899 20.2689 6.6575 8.1526 14.9775 1.1809 6.0909 11.5503 30.8354 6.7434 26.9800 9.1760 8.3249 7.4147 5.1683 7.3978 25.7470 27.0149 9.5635 17.0359 12.4582 13.8805 9.9803 9.6594 5.4859 3.5054 12.5267 6.9884 8.6248 8.8189 5.2815 11.6559 11.8702 8.0390 8.1320 9.3486 4.1251 8.0067 13.0910 12.1573 8.8128 1.4332 1.5191 3.1351 1.3497 1.4172 6.3842 1.8491 7.9643 2.0065 6.8359 1.5332 4.0869 1.3392 1.1892 6.8873 11.9737 8.6100 5.0180 3.3346 1.0529 1.0539 4.1227 8.1102 10.0332 10.4033 8.6214 1.0244 1.0919 1.0931 1.1071 1.0934 1.1083</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0022 0.0048 0.0132 0.0119 0.0706 0.0529 0.0932 0.0503 0.0679 0.1422 0.0159 0.0853 0.1880 0.6151 0.1517 0.6314 0.2330 0.2541 0.2290 0.2006 0.3753 1.4011 1.5502 0.5792 1.0541 0.8081 0.9340 0.8796 0.9379 0.6517 0.4267 1.8085 1.1325 1.4805 1.7181 1.0907 2.4267 2.5409 1.9758 2.1275 2.8809 1.3347 2.6768 4.8889 4.7350 3.7226 0.6343 0.7108 1.4801 0.6866 0.7990 3.7692 1.1236 5.1493 1.4068 5.1031 1.2112 3.6089 1.2003 1.1903 6.9456 12.6626 9.3783 5.5890 3.7274 1.2322 1.2551 5.0705 11.4008 14.3253 14.9469 12.7697 5.5457 6.3109 6.4563 6.5966 6.5329 6.6411</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.7364 0.9672 0.0476 3.6118 0.1767 0.5784 0.3426 3.4415 3.0748 1.1222 0.3783 0.0811 0.5041 0.0328 0.8053 0.0103 1.3587 1.3842 0.5294 1.4140 3.6986 0.1746 0.2553 14.9451 6.4580 0.0561 18.5095 7.0007 56.3333 10.5789 9.8373 39.5269 1.7273 26.8675 45.8782 1.4740 0.0571 17.6602 15.6242 42.6584 16.1527 10.1438 3.7796 64.7002 1.1661 7.3943 18.3336 2.9229 28.8252 16.1496 39.3002 127.1581 42.6615 38.0767 40.1178 3.7122 41.8018 31.9427 16.9515 10.5310 30.0424 0.6797 8.0945 79.8530 150.5274 10.8303 15.3131 43.9871 11.5445 8.2616 6.3628 0.3372 0.3977 35.1553 0.4319 0.1298 3.1266 0.6939</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 17 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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</module>
