<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249129</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.08664"
                        y3="-0.95433"
                        z3="0.53774"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.86457"
                        y3="-1.45158"
                        z3="-0.17681"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.99907"
                        y3="-1.91162"
                        z3="-0.10371"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.18481"
                        y3="1.59769"
                        z3="0.2389"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.25818"
                        y3="0.66393"
                        z3="-0.31394"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.22325"
                        y3="1.27368"
                        z3="-0.27369"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.82287"
                        y3="0.02255"
                        z3="0.35976"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.66774"
                        y3="1.15107"
                        z3="-0.02533"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.24598"
                        y3="-0.24386"
                        z3="-0.0967"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.20034"
                        y3="1.61549"
                        z3="1.34737"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.43723"
                        y3="2.63962"
                        z3="-0.05886"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.13041"
                        y3="0.53579"
                        z3="-1.41589"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.21447"
                        y3="1.18089"
                        z3="-1.38053"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.88988"
                        y3="2.13824"
                        z3="-0.06748"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.78192"
                        y3="0.08445"
                        z3="1.47278"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.87598"
                        y3="2.09517"
                        z3="-0.54729"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.42412"
                        y3="0.4293"
                        z3="-0.37456"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.85189"
                        y3="1.32868"
                        z3="1.04116"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.64975"
                        y3="-1.17001"
                        z3="0.33836"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.32625"
                        y3="-0.34566"
                        z3="-1.1884"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.92027"
                        y3="0.56952"
                        z3="0.20193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
               </bondArray>
               <formula concise="C6H12OS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.19359999999995</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/C6H12OS2/c1-5-3-4-6(2)9(7)8-5/h5-6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/CRV:7.1,9.3/rA:21S3SO1CCCCCCHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s2s6;s5;s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;/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-25613.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=000249129.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249129</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 2 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 3 5 7 5 6 10 11 8 12 7 13 14 9 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">2.1366 1.4698 1.8367 1.8383 1.5263 1.5331 1.1087 1.1127 1.519 1.1167 1.5252 1.1108 1.111 1.5181 1.1155 1.0987 1.1023 1.0968 1.1 1.0994 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">2 2 3 1 5 5 5 6 6 10 1 1 1 4 4 8 4 4 4 7 7 13 2 2 2 6 6 9 5 5 5 16 16 17 7 7 7 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 5 5 7 6 10 11 10 11 11 4 8 12 8 12 12 7 13 14 13 14 14 6 9 15 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">105.6276 97.774 108.2693 101.0593 113.2968 111.2287 108.4463 110.5199 108.4696 104.4378 107.7806 106.3266 110.2295 112.8023 110.3131 109.2967 113.3032 110.0941 108.9393 110.3923 108.9877 104.7552 109.3684 105.0818 108.4572 112.8073 110.76 110.1313 111.1726 111.5039 113.1099 106.3847 106.9169 107.3918 111.8957 112.5372 111.3423 106.7368 106.902 107.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 5 2 2 2 3 3 3 1 1 1 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 1 1 1 4 4 4 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 6 6 6 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">2 2 5 5 5 5 5 5 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">7 7 4 8 12 4 8 12 6 9 15 1 8 12 1 8 12 1 8 12 7 13 14 7 13 14 7 13 14 16 17 18 16 17 18 16 17 18 2 9 15 2 9 15 2 9 15 19 20 21 19 20 21 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">167.181 55.6673 -63.5652 175.2344 56.8797 -172.918 65.8816 -52.4731 -59.1583 179.4909 61.7338 74.2282 -168.7029 -46.1641 -50.9907 66.0782 -171.383 -165.292 -48.2231 74.3157 -74.0792 50.0847 164.4312 51.5198 175.6838 -69.9698 165.4542 -70.3819 43.9646 -176.8547 -58.3169 62.843 65.2195 -176.2427 -55.0828 -57.8868 60.651 -178.1891 66.6858 -176.7612 -52.7958 -57.3155 59.2374 -176.7972 -171.8517 -55.2987 68.6666 -58.7029 61.483 -178.2705 -177.7759 -57.59 62.6565 57.913 178.099 -61.6545</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3741 NPrTT= 17614 LenC2= 3578 LenP2D= 11787.</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= 130 RedAO= T EigKep= 3.34D-03 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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 126</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="57">0.00336 0.00523 0.00537 0.00664 0.00882 0.02695 0.03011 0.03637 0.04302 0.04606 0.04656 0.04835 0.05049 0.05549 0.05603 0.05788 0.05812 0.05935 0.07112 0.07904 0.08865 0.08930 0.09187 0.10174 0.11401 0.13222 0.13635 0.15621 0.15998 0.16002 0.16017 0.16030 0.16231 0.16590 0.17313 0.18952 0.19541 0.21120 0.23224 0.28880 0.29356 0.29418 0.30464 0.30610 0.31952 0.32315 0.32378 0.32523 0.32734 0.33360 0.33543 0.33773 0.33874 0.33936 0.34409 0.34655 0.61196</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.80664279D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00106926 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000120 0.00000108</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="117">4.66121 3.11768 3.73555 3.61929 2.90795 2.92677 2.09888 2.09631 2.89465 2.08608 2.91464 2.09315 2.09863 2.91588 2.09230 2.09082 2.08635 2.08996 2.08553 2.08846 2.09166 1.92472 1.60166 1.79926 1.62140 2.02815 1.91352 1.86122 1.91977 1.88854 1.84254 1.89610 1.85861 1.77856 2.00621 1.95720 1.94914 2.02401 1.91462 1.88145 1.89570 1.87608 1.86542 1.96023 1.84969 1.85508 1.95926 1.92575 1.90936 1.91014 1.93157 1.95273 1.88624 1.88294 1.89842 1.94430 1.93629 1.91511 1.89042 1.88976 1.88637 2.88606 1.05952 -1.18463 2.92845 0.88405 -3.12710 0.98598 -1.05843 -1.14286 2.99505 0.96463 1.27715 -2.92625 -0.67507 -0.91267 1.16712 -2.86489 -2.89944 -0.81966 1.43152 -1.16602 0.98896 3.01412 1.02063 -3.10758 -1.08242 3.02526 -1.10294 0.92221 -2.99763 -0.92068 1.19952 1.18501 -3.02123 -0.90102 -1.07016 1.00679 3.12699 1.19846 -3.00242 -0.86780 -0.96636 1.11595 -3.03261 -2.97878 -0.89648 1.23815 -0.99962 1.10790 -3.09210 3.13767 -1.03800 1.04520 0.99378 3.10130 -1.09870</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">0.00000 -0.00036 0.00002 0.00013 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">-0.00058 -0.00082 -0.00006 0.00049 0.00012 -0.00016 -0.00010 0.00005 0.00012 -0.00002 0.00019 -0.00013 0.00003 -0.00004 -0.00003 -0.00006 -0.00004 -0.00010 -0.00006 -0.00011 -0.00005 -0.00028 0.00040 0.00023 -0.00057 -0.00006 -0.00021 -0.00011 0.00022 -0.00007 0.00026 -0.00019 -0.00019 0.00031 -0.00026 0.00017 0.00019 0.00008 0.00004 -0.00010 -0.00016 -0.00001 0.00016 -0.00035 0.00006 -0.00023 -0.00015 0.00040 0.00026 0.00001 0.00008 -0.00027 -0.00003 0.00017 0.00006 -0.00002 -0.00022 -0.00004 0.00005 0.00010 0.00013 0.00087 0.00049 -0.00002 0.00052 0.00025 0.00013 0.00068 0.00040 -0.00058 -0.00023 -0.00045 -0.00065 -0.00120 -0.00101 -0.00072 -0.00127 -0.00108 -0.00087 -0.00141 -0.00123 -0.00009 -0.00022 -0.00006 -0.00025 -0.00037 -0.00021 0.00014 0.00002 0.00018 -0.00001 0.00000 -0.00005 0.00053 0.00054 0.00048 0.00035 0.00036 0.00030 0.00079 0.00052 0.00104 0.00081 0.00054 0.00106 0.00070 0.00043 0.00095 0.00056 0.00046 0.00047 0.00104 0.00095 0.00095 0.00044 0.00035 0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">0.00019 -0.00017 0.00018 0.00043 -0.00007 0.00010 0.00004 -0.00004 0.00002 0.00004 -0.00016 0.00011 -0.00005 0.00002 0.00003 0.00002 0.00002 0.00007 0.00002 0.00009 0.00000 0.00004 -0.00018 -0.00010 -0.00013 0.00006 0.00005 -0.00001 0.00002 -0.00001 -0.00013 0.00020 -0.00006 -0.00031 0.00008 0.00003 0.00002 0.00008 0.00007 0.00013 -0.00006 -0.00014 -0.00011 -0.00017 0.00010 -0.00029 0.00005 0.00007 0.00024 0.00002 -0.00004 0.00010 -0.00004 -0.00011 0.00006 0.00001 0.00017 0.00003 -0.00003 -0.00011 -0.00008 0.00005 0.00022 -0.00007 -0.00025 -0.00010 -0.00004 -0.00022 -0.00008 -0.00037 -0.00039 -0.00057 -0.00031 -0.00019 -0.00007 -0.00042 -0.00030 -0.00018 -0.00029 -0.00017 -0.00005 0.00033 0.00037 0.00035 0.00045 0.00049 0.00048 0.00031 0.00035 0.00033 -0.00026 -0.00032 -0.00020 -0.00052 -0.00058 -0.00047 -0.00065 -0.00071 -0.00059 0.00011 0.00015 0.00053 0.00000 0.00004 0.00042 0.00022 0.00026 0.00065 0.00048 0.00056 0.00059 0.00059 0.00067 0.00070 0.00030 0.00038 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">-0.00039 -0.00099 0.00013 0.00092 0.00005 -0.00006 -0.00006 0.00001 0.00014 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00005 -0.00024 0.00022 0.00014 -0.00070 0.00000 -0.00017 -0.00011 0.00024 -0.00008 0.00014 0.00001 -0.00025 0.00000 -0.00018 0.00020 0.00020 0.00016 0.00011 0.00002 -0.00022 -0.00014 0.00006 -0.00052 0.00016 -0.00052 -0.00010 0.00046 0.00050 0.00003 0.00003 -0.00016 -0.00007 0.00006 0.00012 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00006 0.00092 0.00071 -0.00009 0.00028 0.00014 0.00009 0.00045 0.00032 -0.00096 -0.00063 -0.00103 -0.00097 -0.00139 -0.00108 -0.00114 -0.00157 -0.00126 -0.00116 -0.00159 -0.00128 0.00023 0.00015 0.00029 0.00020 0.00012 0.00026 0.00045 0.00037 0.00051 -0.00027 -0.00032 -0.00026 0.00000 -0.00005 0.00002 -0.00030 -0.00035 -0.00029 0.00090 0.00067 0.00157 0.00081 0.00058 0.00148 0.00092 0.00070 0.00160 0.00103 0.00102 0.00105 0.00163 0.00162 0.00165 0.00074 0.00073 0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">4.66082 3.11670 3.73567 3.62020 2.90800 2.92671 2.09882 2.09632 2.89479 2.08610 2.91467 2.09313 2.09861 2.91586 2.09229 2.09077 2.08633 2.08993 2.08549 2.08844 2.09161 1.92448 1.60188 1.79940 1.62070 2.02814 1.91335 1.86111 1.92001 1.88845 1.84268 1.89611 1.85836 1.77856 2.00603 1.95740 1.94935 2.02417 1.91473 1.88148 1.89549 1.87593 1.86547 1.95971 1.84985 1.85456 1.95916 1.92621 1.90986 1.91016 1.93160 1.95256 1.88617 1.88300 1.89854 1.94429 1.93624 1.91510 1.89044 1.88975 1.88643 2.88698 1.06023 -1.18471 2.92873 0.88419 -3.12701 0.98643 -1.05811 -1.14382 2.99442 0.96360 1.27619 -2.92764 -0.67615 -0.91381 1.16555 -2.86614 -2.90061 -0.82125 1.43024 -1.16579 0.98912 3.01441 1.02083 -3.10745 -1.08216 3.02571 -1.10258 0.92272 -2.99790 -0.92100 1.19926 1.18502 -3.02127 -0.90100 -1.07046 1.00644 3.12670 1.19935 -3.00176 -0.86622 -0.96555 1.11652 -3.03113 -2.97786 -0.89578 1.23975 -0.99859 1.10892 -3.09105 3.13930 -1.03638 1.04685 0.99452 3.10203 -1.09793</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">0.000362 0.000037 0.004811 0.001069</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.250962e-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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 2 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 3 5 7 5 6 10 11 8 12 7 13 14 9 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">2.4666 1.6498 1.9768 1.9152 1.5388 1.5488 1.1107 1.1093 1.5318 1.1039 1.5424 1.1076 1.1105 1.543 1.1072 1.1064 1.1041 1.106 1.1036 1.1052 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">2 2 3 1 5 5 5 6 6 10 1 1 1 4 4 8 4 4 4 7 7 13 2 2 2 6 6 9 5 5 5 16 16 17 7 7 7 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 5 5 7 6 10 11 10 11 11 4 8 12 8 12 12 7 13 14 13 14 14 6 9 15 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">110.2786 91.7683 103.0901 92.8991 116.2042 109.6367 106.6402 109.9949 108.2053 105.57 108.6384 106.4903 101.9038 114.9475 112.1395 111.6777 115.9673 109.6996 107.7993 108.6159 107.4912 106.8805 112.3129 105.9795 106.2883 112.2574 110.3372 109.3985 109.4427 110.6707 111.8831 108.0735 107.8846 108.7717 111.4004 110.9412 109.7276 108.3131 108.2751 108.0812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">3 5 2 2 2 3 3 3 1 1 1 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 1 1 1 4 4 4 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 6 6 6 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">2 2 5 5 5 5 5 5 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">7 7 4 8 12 4 8 12 6 9 15 1 8 12 1 8 12 1 8 12 7 13 14 7 13 14 7 13 14 16 17 18 16 17 18 16 17 18 2 9 15 2 9 15 2 9 15 19 20 21 19 20 21 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">165.3592 60.7059 -67.8741 167.788 50.6522 -179.1697 56.4924 -60.6433 -65.4811 171.6034 55.2692 73.1755 -167.6618 -38.6784 -52.2919 66.8708 -164.1458 -166.1259 -46.9631 82.0202 -66.808 56.6633 172.6961 58.4777 -178.051 -62.0183 173.3347 -63.194 52.8388 -171.7516 -52.7513 68.7275 67.8963 -173.1035 -51.6246 -61.3156 57.6846 179.1635 68.6666 -172.0263 -49.7212 -55.3681 63.939 -173.7559 -170.6715 -51.3644 70.9406 -57.2742 63.4778 -177.1642 179.7753 -59.4728 59.8853 56.9392 177.6912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="-1.086637"
                                 y3="-0.954331"
                                 z3="0.53774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.864572"
                                 y3="-1.451581"
                                 z3="-0.176808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.999067"
                                 y3="-1.911617"
                                 z3="-0.103713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.184807"
                                 y3="1.597686"
                                 z3="0.238895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.25818"
                                 y3="0.663926"
                                 z3="-0.313943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.223247"
                                 y3="1.273681"
                                 z3="-0.273687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.822873"
                                 y3="0.02255"
                                 z3="0.35976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.667738"
                                 y3="1.151066"
                                 z3="-0.025331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.245978"
                                 y3="-0.243855"
                                 z3="-0.096701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.20034"
                                 y3="1.615491"
                                 z3="1.347374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.437231"
                                 y3="2.639615"
                                 z3="-0.058857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.130406"
                                 y3="0.535785"
                                 z3="-1.415888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.214466"
                                 y3="1.180893"
                                 z3="-1.380534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.889877"
                                 y3="2.138242"
                                 z3="-0.067483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.781918"
                                 y3="0.084449"
                                 z3="1.47278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.875978"
                                 y3="2.095166"
                                 z3="-0.547293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.42412"
                                 y3="0.429303"
                                 z3="-0.374558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.85189"
                                 y3="1.328679"
                                 z3="1.041161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.649747"
                                 y3="-1.170013"
                                 z3="0.33836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.326248"
                                 y3="-0.345656"
                                 z3="-1.188399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.920266"
                                 y3="0.569518"
                                 z3="0.201925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                        </bondArray>
                        <formula concise="C6H12OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.19359999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12OS2/c1-5-3-4-6(2)9(7)8-5/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/CRV:7.1,9.3/rA:21S3SO1CCCCCCHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s2s6;s5;s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.136598 0.000000 1.469825 2.901276 0.000000 2.723123 3.251467 3.965366 0.000000 1.836722 3.000042 2.688221 1.526325 0.000000 3.310289 2.750470 4.534129 1.533080 2.555563 0.000000 3.074284 1.838289 4.308484 2.554690 3.218404 1.525167 0.000000 2.692513 4.390208 3.135808 2.536579 1.519031 3.900831 4.646228 0.000000 4.436084 2.671351 5.503815 3.908220 4.599859 2.534893 1.518076 6.076425 0.000000 2.836374 3.586656 4.216819 1.108731 2.187344 2.184324 2.757940 2.861479 4.173683 0.000000 3.700555 4.294938 4.811970 1.112650 2.154617 2.160813 3.483151 2.681802 4.677805 1.755686 0.000000 2.457443 3.076505 2.909665 2.181765 1.116705 2.718234 3.483991 2.162316 4.636899 3.109084 2.597715 0.000000 3.678863 2.915699 4.639039 2.180420 2.742052 1.110764 2.177278 4.112052 2.793774 3.103552 2.569592 2.432250 0.000000 4.334736 3.734974 5.614851 2.165729 3.484912 1.111027 2.159439 4.663491 2.741213 2.577614 2.380521 3.675347 1.759773 0.000000 3.190920 2.433527 4.556913 2.771347 3.573565 2.185528 1.115492 4.814712 2.171296 2.507820 3.714755 4.126710 3.108954 2.569461 0.000000 3.698442 5.168016 4.125536 2.847451 2.172595 4.189671 5.215140 1.098696 6.569048 3.313441 2.546072 2.496627 4.273397 4.790141 5.460739 0.000000 2.865407 4.687186 2.753913 3.497798 2.179454 4.724528 5.313719 1.102277 6.709736 3.842506 3.729162 2.521276 4.805555 5.590468 5.534836 1.762214 0.000000 2.929451 4.798477 3.540842 2.798093 2.195020 4.282358 4.901397 1.096751 6.399343 2.684538 2.959590 3.103108 4.735156 4.936480 4.817321 1.763879 1.772169 0.000000 4.745483 2.846380 5.714412 4.730101 5.279828 3.497734 2.181773 6.740200 1.100035 4.858015 5.601289 5.370009 3.796307 3.769138 2.519795 7.350569 7.287363 7.000620 0.000000 4.777405 2.882054 5.655772 4.259255 4.775030 2.807412 2.189180 6.286555 1.099369 4.765823 4.934722 4.548676 2.612832 3.080481 3.106738 6.695987 6.843272 6.778180 1.764995 0.000000 5.244422 3.683143 6.425570 4.232035 5.204934 2.827714 2.173279 6.617525 1.097915 4.402898 4.831262 5.303560 3.193636 2.579914 2.534343 7.005559 7.368310 6.866057 1.765719 1.767315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9064612 0.9758131 0.6894189</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.92072 -9.91460 -9.90074 -9.90051 -7.80454 -7.68280 -5.82525 -5.82231 -5.81487 -5.70615 -5.70134 -5.69074 -0.99366 -0.79529 -0.74770 -0.69952 -0.66841 -0.61218 -0.57973 -0.54111 -0.52068 -0.45314 -0.42662 -0.42547 -0.41335 -0.39515 -0.37968 -0.36055 -0.35184 -0.34610 -0.34477 -0.33865 -0.31600 -0.31570 -0.30312 -0.28533 -0.22948 -0.21251 -0.18505</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.06247 -0.00130 0.02767 0.04079 0.08303 0.09062 0.09792 0.10284 0.11216 0.11745 0.12732 0.14323 0.16307 0.16573 0.17493 0.18127 0.18709 0.18979 0.20768 0.21973 0.23112 0.24690 0.26466 0.27467 0.29181 0.29999 0.30324 0.33158 0.34182 0.35503 0.35927 0.38272 0.41167 0.42348 0.44490 0.46232 0.48176 0.50111 0.50563 0.52337 0.57110 0.58136 0.61166 0.63234 0.65290 0.66950 0.69120 0.78190 0.79845 0.81878 0.87563 0.89842 0.91900 0.93055 0.98012 0.99416 1.02446 1.05262 1.06461 1.08243 1.09510 1.11677 1.12715 1.15346 1.22977 1.27953 1.32752 1.40642 1.49533 5.03779 5.05584 5.14665 5.15174 5.19788 5.30081 7.35911 7.40272 22.45569 22.51992 22.60490 22.63867 22.65315 22.65978 41.49954 191.60312 191.65400</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="130">-88.19900 -88.07729 -18.73317 -9.94699 -9.93414 -9.92072 -9.91460 -9.90074 -9.90051 -7.80454 -7.68280 -5.82525 -5.82231 -5.81487 -5.70615 -5.70134 -5.69074 -0.99366 -0.79529 -0.74770 -0.69952 -0.66841 -0.61218 -0.57973 -0.54111 -0.52068 -0.45314 -0.42662 -0.42547 -0.41335 -0.39515 -0.37968 -0.36055 -0.35184 -0.34610 -0.34477 -0.33865 -0.31600 -0.31570 -0.30312 -0.28533 -0.22948 -0.21251 -0.18505 -0.06247 -0.00130 0.02767 0.04079 0.08303 0.09062 0.09792 0.10284 0.11216 0.11745 0.12732 0.14323 0.16307 0.16573 0.17493 0.18127 0.18709 0.18979 0.20768 0.21973 0.23112 0.24690 0.26466 0.27467 0.29181 0.29999 0.30324 0.33158 0.34182 0.35503 0.35927 0.38272 0.41167 0.42348 0.44490 0.46232 0.48176 0.50111 0.50563 0.52337 0.57110 0.58136 0.61166 0.63234 0.65290 0.66950 0.69120 0.78190 0.79845 0.81878 0.87563 0.89842 0.91900 0.93055 0.98012 0.99416 1.02446 1.05262 1.06461 1.08243 1.09510 1.11677 1.12715 1.15346 1.22977 1.27953 1.32752 1.40642 1.49533 5.03779 5.05584 5.14665 5.15174 5.19788 5.30081 7.35911 7.40272 22.45569 22.51992 22.60490 22.63867 22.65315 22.65978 41.49954 191.60312 191.65400</array>
                     <matrix cols="130"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="130">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="130">0.74117 1.22714 0.97981 1.00443 1.13354 0.80589 1.79391 1.79558 1.80577 0.21022 0.20988 0.20859 0.65311 0.67949 0.80896 0.35885 0.28185 0.65619 0.74111 1.22724 0.97876 1.00753 1.07382 0.91234 1.79019 1.79852 1.80740 0.21153 0.21131 0.20991 0.59705 0.69619 0.80937 0.36241 0.63573 0.86443 1.13258 0.85909 0.95818 1.04973 1.05646 1.10406 1.22211 0.38328 0.40733 0.47344 1.17426 0.81422 0.72001 0.62482 0.86518 0.89440 0.91068 0.04303 0.18714 0.16910 1.17432 0.81402 0.71573 0.66881 0.88754 0.83508 0.91128 0.10083 0.03198 0.26702 1.17429 0.81419 0.72315 0.60147 0.87712 0.87864 0.90764 0.09422 0.09794 0.16714 1.17435 0.81413 0.71630 0.69723 0.86229 0.82593 0.92302 0.07396 0.08979 0.27657 1.17419 0.81431 0.72236 0.68529 0.87276 0.92684 0.93067 0.12874 0.22703 0.20930 1.17421 0.81431 0.72472 0.68131 0.85890 0.93487 0.93025 0.11344 0.23233 0.21327 0.51021 0.26893 0.50962 0.26135 0.50230 0.18912 0.50812 0.26608 0.51211 0.27012 0.50830 0.21337 0.50993 0.26006 0.50670 0.22878 0.51165 0.26282 0.50979 0.24616 0.50959 0.25370 0.51136 0.26642</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2833 5.3072 0.8445</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8389</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.9975 -77.9935 -69.6900</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4433 -0.2638 -1.6222</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5629 -5.4332 2.8704 -6.4433 -0.2638 -1.6222</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.6257 57.6566 -8.4574 11.2357 31.2795 -0.9099 -0.8947 13.6095 -1.0944 2.5356</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1402.9210 -751.2211 -154.6924 -22.3290 17.9152 -8.0542 1.9074 15.9308 9.1512 -389.4228 -261.5704 -148.7924 -0.8602 5.2973 6.0331</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.15142"
                                 y3="-1.041548"
                                 z3="0.685388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.97609"
                                 y3="-1.58058"
                                 z3="-0.440356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.381058"
                                 y3="-1.933208"
                                 z3="0.041343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.177373"
                                 y3="1.614267"
                                 z3="0.218701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.294997"
                                 y3="0.679499"
                                 z3="-0.276374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.256759"
                                 y3="1.279321"
                                 z3="-0.260677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.857179"
                                 y3="-0.037125"
                                 z3="0.273498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.718701"
                                 y3="1.192583"
                                 z3="-0.039362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.347883"
                                 y3="-0.19106"
                                 z3="-0.093927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.203285"
                                 y3="1.67242"
                                 z3="1.327552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.43335"
                                 y3="2.632677"
                                 z3="-0.138941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.143011"
                                 y3="0.368016"
                                 z3="-1.324463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.284749"
                                 y3="1.257135"
                                 z3="-1.367747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.924384"
                                 y3="2.105932"
                                 z3="0.062281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.741657"
                                 y3="-0.094439"
                                 z3="1.373158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.901588"
                                 y3="2.078735"
                                 z3="-0.6761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.460871"
                                 y3="0.419997"
                                 z3="-0.306237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.879166"
                                 y3="1.491725"
                                 z3="1.013213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.763892"
                                 y3="-1.135041"
                                 z3="0.298258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.487814"
                                 y3="-0.178842"
                                 z3="-1.190129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.92721"
                                 y3="0.648533"
                                 z3="0.335721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C6H12OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.19359999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12OS2/c1-5(8)3-4-6(2)9-7/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/CRV:7.1,8.1/rA:21SS1O1CCCCCCHHHHHHHHHHHH/rB:;s1;;s1s4;s4;s2s6;s5;s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.466608 0.000000 1.649807 3.409813 0.000000 2.867039 3.460040 4.179984 0.000000 1.976766 3.208221 2.847229 1.538822 0.000000 3.475744 2.879252 4.862641 1.548781 2.621353 0.000000 3.198466 1.915243 4.648837 2.620973 3.279043 1.542362 0.000000 2.823646 4.637102 3.145010 2.588970 1.531785 3.982560 4.748552 0.000000 4.644824 2.770592 5.989503 3.972955 4.727314 2.561763 1.543015 6.222612 0.000000 2.945667 3.885671 4.404269 1.110678 2.179520 2.192881 2.877341 2.902760 4.254875 0.000000 3.833415 4.452966 4.967230 1.109320 2.139211 2.168608 3.541818 2.703075 4.719454 1.767944 0.000000 2.454881 3.011521 2.948529 2.206116 1.103907 2.778671 3.423267 2.194128 4.689874 3.101248 2.652879 0.000000 3.928642 3.001325 5.059838 2.186815 2.860043 1.107646 2.167134 4.218577 2.824254 3.106662 2.520703 2.585812 0.000000 4.444712 3.839567 5.903552 2.164159 3.537487 1.110546 2.154489 4.733158 2.706829 2.513130 2.424224 3.788446 1.781733 0.000000 3.120887 2.466483 4.706547 2.816935 3.541356 2.189009 1.107195 4.852467 2.177530 2.628055 3.801876 3.976472 3.089996 2.567765 0.000000 3.827911 5.336905 4.108694 2.904780 2.167667 4.254820 5.293814 1.106412 6.674338 3.385344 2.586038 2.537623 4.321900 4.882208 5.521039 0.000000 2.907404 4.868975 2.612352 3.533157 2.181569 4.795471 5.369051 1.104050 6.839415 3.853530 3.753641 2.532185 4.934421 5.655012 5.491021 1.789136 0.000000 3.083836 5.139545 3.594831 2.818856 2.198258 4.332872 5.031652 1.105960 6.544743 2.700333 2.934492 3.121167 4.802311 4.935141 4.898723 1.788536 1.796644 0.000000 4.931420 2.918200 6.201894 4.806099 5.405100 3.525233 2.200360 6.896074 1.103617 4.967874 5.657179 5.382387 3.826777 3.734083 2.515491 7.463669 7.414901 7.179225 0.000000 5.077826 2.972505 6.248039 4.316669 4.944388 2.822717 2.195737 6.459559 1.105165 4.836332 4.938134 4.664937 2.635730 3.038591 3.102681 6.795980 7.030227 6.941465 1.790483 0.000000 5.363872 3.778935 6.822485 4.218286 5.258048 2.808006 2.181520 6.678684 1.106858 4.369562 4.814210 5.342475 3.202312 2.492006 2.530795 7.049947 7.419440 6.891787 1.791427 1.790486 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7397439 0.8670651 0.6250081</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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 3741 NPrTT= 17614 LenC2= 3547 LenP2D= 11578.</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= 130 RedAO= T EigKep= 3.77D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.10577642227</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.68617202475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.419604397518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.16016920909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.473997184336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.47254486489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312375655799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49453017063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021985305738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49685536655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002325195928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49786508578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001009719226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49797458081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109495027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49801866836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044087556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49802311945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004451087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49805303446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029915008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49805308695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49805288230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000204647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49805323220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49805325412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49805325446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49805325448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49805325446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1106.49805325</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103918753101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.986377555138e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.090174814892e+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=37451702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70852 IEndB=       70852 NGot=   939524096 MDV=   903196375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196375 LenY=   903179034</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=   8515 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">8.98312200e-01 2.08800568e+00 3.32242967e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">16 16 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049455685 0.096435124 0.117363081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052916182 -0.042249229 -0.030647482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.112792291 -0.114973140 -0.077942875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001304088 0.015153314 -0.003633675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005627196 0.031078778 -0.021172803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008312230 0.014889632 -0.000355138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005504899 0.011881530 0.007684336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013738118 0.000873206 -0.002988113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013985172 -0.003639435 -0.000474821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137496 -0.002486641 0.001424903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001297634 -0.003482709 -0.000722744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001243046 -0.005416639 0.007745938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000692659 -0.003186716 0.002223050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000292629 -0.001035159 0.002956348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131515 0.001042356 -0.005551920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001664706 0.004162238 -0.002646594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000677810 -0.002385139 -0.000615143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001044519 0.000279059 0.006794045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000276298 -0.002873493 0.002151999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002803872 0.000456637 -0.004125391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001636108 0.005476429 0.002533000</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.117363081</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032368988</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">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">-1106.55356635956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55360775066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041391098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55352714259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080608073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55360460338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077460791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55361151639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006913010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55362661509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015098702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55362673636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55362662152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55362673159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55362676881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55362677121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55362677129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55362677130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1106.55362677</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102706859762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.917219593054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.056595860096e+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=37451702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70852 IEndB=       70852 NGot=   939524096 MDV=   903196375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196375 LenY=   903179034</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=   8515 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">
                  <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="130">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="130">-88.192402 -88.079657 -18.760019 -9.949349 -9.947163 -9.924611 -9.916417 -9.904501 -9.903137 -7.788657 -7.679066 -5.809516 -5.806702 -5.802232 -5.702247 -5.699353 -5.687644 -0.903221 -0.770994 -0.733094 -0.676992 -0.651084 -0.609299 -0.585135 -0.533314 -0.516493 -0.433568 -0.424933 -0.414200 -0.405690 -0.390053 -0.367330 -0.357522 -0.349100 -0.344795 -0.333796 -0.329439 -0.312290 -0.309588 -0.305150 -0.282383 -0.222877 -0.208351 -0.193049 -0.125399 -0.034779 -0.020018 0.010304 0.078727 0.079761 0.098692 0.106959 0.111022 0.114950 0.125053 0.143151 0.156565 0.164983 0.168439 0.174149 0.180905 0.189392 0.202264 0.211020 0.228695 0.240145 0.262496 0.271149 0.280707 0.298958 0.305058 0.318025 0.335255 0.342366 0.361254 0.381074 0.408243 0.412297 0.432883 0.457891 0.465653 0.480028 0.498495 0.510742 0.562327 0.586856 0.618293 0.634877 0.647375 0.655363 0.687564 0.748786 0.803391 0.810743 0.861106 0.879842 0.894726 0.933521 0.976774 0.988203 1.025774 1.050144 1.061983 1.077972 1.096743 1.118581 1.128062 1.131827 1.212229 1.256776 1.284642 1.378899 1.409130 5.057457 5.099034 5.119858 5.137754 5.171610 5.226964 7.305383 7.367217 22.446016 22.517217 22.601927 22.629078 22.634412 22.651555 41.402645 191.519753 191.600949</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="130">121.096667 121.096366 29.120437 15.957899 15.959817 15.957757 15.957777 15.956444 15.956927 18.399306 18.394734 17.461881 17.468266 17.473986 17.455929 17.459955 17.475790 2.679874 1.447746 1.488300 1.750338 1.890736 1.856020 1.990766 1.579463 1.350693 1.090661 1.278805 1.148466 1.218354 1.099398 1.172402 1.589897 1.685544 1.184487 1.555064 1.509024 1.464595 1.188126 1.451164 1.677258 2.203593 2.168406 1.984314 2.613763 2.187024 2.564349 2.073475 1.155446 1.171022 1.158633 1.142209 1.144782 1.063714 1.174419 1.115121 1.206272 1.292192 0.945175 1.138610 1.075135 1.322733 1.271429 1.403029 1.518949 1.168718 1.437066 1.455735 1.806921 1.431683 1.408018 1.966810 1.582572 1.496048 1.622938 1.840066 2.238682 2.360344 2.381382 2.391627 2.402436 2.582576 2.150028 2.467341 1.927443 2.491227 2.503209 2.537727 2.276968 2.757396 2.550952 2.829953 2.827268 2.889881 2.880636 3.111215 3.198263 3.149585 3.065909 3.078685 2.844092 2.608178 2.682043 2.656702 2.690502 2.639190 2.650981 2.634510 2.589842 2.686539 3.034444 3.647696 3.771269 13.849728 13.844750 13.883058 13.851991 13.882542 13.851944 29.651343 29.693486 57.418738 57.412471 57.404481 57.386680 57.379971 57.373328 105.858913 495.141467 495.150882</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.102706859762D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT695.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 01:17:56 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.645632 0.065169 -0.646271 -0.402846 -0.406603 -0.335798 -0.453580 -0.691499 -0.677604 0.220863 0.229025 0.308584 0.225801 0.217767 0.278327 0.230016 0.264514 0.225526 0.244043 0.236714 0.222220</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="39">-9.92461 -9.91642 -9.90450 -9.90314 -7.78866 -7.67907 -5.80952 -5.80670 -5.80223 -5.70225 -5.69935 -5.68764 -0.90322 -0.77099 -0.73309 -0.67699 -0.65108 -0.60930 -0.58514 -0.53331 -0.51649 -0.43357 -0.42493 -0.41420 -0.40569 -0.39005 -0.36733 -0.35752 -0.34910 -0.34479 -0.33380 -0.32944 -0.31229 -0.30959 -0.30515 -0.28238 -0.22288 -0.20835 -0.19305</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.12540 -0.03478 -0.02002 0.01030 0.07873 0.07976 0.09869 0.10696 0.11102 0.11495 0.12505 0.14315 0.15657 0.16498 0.16844 0.17415 0.18090 0.18939 0.20226 0.21102 0.22869 0.24014 0.26250 0.27115 0.28071 0.29896 0.30506 0.31802 0.33526 0.34237 0.36125 0.38107 0.40824 0.41230 0.43288 0.45789 0.46565 0.48003 0.49849 0.51074 0.56233 0.58686 0.61829 0.63488 0.64737 0.65536 0.68756 0.74879 0.80339 0.81074 0.86111 0.87984 0.89473 0.93352 0.97677 0.98820 1.02577 1.05014 1.06198 1.07797 1.09674 1.11858 1.12806 1.13183 1.21223 1.25678 1.28464 1.37890 1.40913 5.05746 5.09903 5.11986 5.13775 5.17161 5.22696 7.30538 7.36722 22.44602 22.51722 22.60193 22.62908 22.63441 22.65155 41.40265 191.51975 191.60095</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="130">-88.19240 -88.07966 -18.76002 -9.94935 -9.94716 -9.92461 -9.91642 -9.90450 -9.90314 -7.78866 -7.67907 -5.80952 -5.80670 -5.80223 -5.70225 -5.69935 -5.68764 -0.90322 -0.77099 -0.73309 -0.67699 -0.65108 -0.60930 -0.58514 -0.53331 -0.51649 -0.43357 -0.42493 -0.41420 -0.40569 -0.39005 -0.36733 -0.35752 -0.34910 -0.34479 -0.33380 -0.32944 -0.31229 -0.30959 -0.30515 -0.28238 -0.22288 -0.20835 -0.19305 -0.12540 -0.03478 -0.02002 0.01030 0.07873 0.07976 0.09869 0.10696 0.11102 0.11495 0.12505 0.14315 0.15657 0.16498 0.16844 0.17415 0.18090 0.18939 0.20226 0.21102 0.22869 0.24014 0.26250 0.27115 0.28071 0.29896 0.30506 0.31802 0.33526 0.34237 0.36125 0.38107 0.40824 0.41230 0.43288 0.45789 0.46565 0.48003 0.49849 0.51074 0.56233 0.58686 0.61829 0.63488 0.64737 0.65536 0.68756 0.74879 0.80339 0.81074 0.86111 0.87984 0.89473 0.93352 0.97677 0.98820 1.02577 1.05014 1.06198 1.07797 1.09674 1.11858 1.12806 1.13183 1.21223 1.25678 1.28464 1.37890 1.40913 5.05746 5.09903 5.11986 5.13775 5.17161 5.22696 7.30538 7.36722 22.44602 22.51722 22.60193 22.62908 22.63441 22.65155 41.40265 191.51975 191.60095</array>
                        <matrix cols="130"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="130">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="130">0.74125 1.22702 0.98167 1.00423 1.14270 0.83258 1.79279 1.79430 1.80124 0.21132 0.21086 0.21045 0.62449 0.65090 0.73102 0.41012 0.39680 0.66839 0.74115 1.22719 0.97962 1.00774 1.08006 0.93328 1.78979 1.79799 1.80417 0.21366 0.21199 0.21136 0.56317 0.68044 0.75442 0.51697 0.64973 0.83935 1.13289 0.85894 0.98130 1.03124 0.92275 1.12892 1.18829 0.36250 0.46531 0.48765 1.17429 0.81422 0.72215 0.62830 0.85938 0.88809 0.91167 0.04662 0.15914 0.18289 1.17449 0.81403 0.72234 0.69525 0.88593 0.77860 0.88985 0.08149 0.08126 0.25270 1.17431 0.81421 0.72434 0.60712 0.86809 0.86964 0.91445 0.08618 0.07326 0.18399 1.17445 0.81415 0.71470 0.71487 0.85015 0.80660 0.90869 0.09156 0.10823 0.25618 1.17422 0.81433 0.72263 0.69808 0.86749 0.92388 0.92555 0.12894 0.21550 0.20365 1.17425 0.81432 0.72455 0.69174 0.84482 0.93114 0.92746 0.10819 0.22959 0.21487 0.50978 0.27314 0.50977 0.26762 0.50761 0.17908 0.50956 0.26750 0.51155 0.28514 0.51176 0.22366 0.50620 0.27016 0.50357 0.22569 0.50831 0.27234 0.50802 0.24860 0.50788 0.26188 0.50812 0.27595</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.567869 -0.002097 -0.559789 -0.386753 -0.375946 -0.315599 -0.439565 -0.674264 -0.660933 0.217074 0.222613 0.313302 0.222934 0.203306 0.264574 0.223639 0.270735 0.219346 0.243378 0.230243 0.215934</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">9.01032700e-01 2.08534454e+00 3.49101528e-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">2.2902 5.3004 0.8873</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8418</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.8346 -77.3120 -69.6056</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4975 0.3270 -1.1702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0828 -4.3946 3.3118 -6.4975 0.3270 -1.1702</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.5830 64.1541 -4.2051 11.2503 37.8201 -0.9627 -0.7417 16.1134 -1.6144 1.1811</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1566.9319 -803.5793 -176.1728 -42.4404 47.2227 -13.5171 2.2010 39.9451 4.0311 -427.6033 -285.7791 -159.2538 1.3884 18.4903 3.6808</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">-1106.5536268</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.925E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.657E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8050014,-3.2672524,2.462251,-4.8307068,0.2431087,-0.870046</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H12O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9010327 2.0853445 0.3491015</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.15141991"
                        y3="-1.04154759"
                        z3="0.68538847">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000273743 -0.000204544 -0.000112704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000071883 -0.000109068 -0.000073847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000288147 0.000182438 0.000113236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012846 0.000001649 0.000043227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000049478 0.000054712 -0.000033593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000061356 -0.000025243 -0.000044762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000132445 0.000177007 0.000118720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000029627 -0.000009539 0.000036985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000027 0.000018154 -0.000029289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020120 -0.000006532 -0.000007459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002163 0.000000802 -0.000003528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002650 -0.000024812 -0.000008815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005880 0.000001416 0.000004472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002565 -0.000007339 0.000008409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000035198 -0.000047164 -0.000002123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005241 -0.000014822 0.000013200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006788 0.000003211 -0.000012890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008140 -0.000013630 -0.000006042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001167 0.000016209 -0.000013601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002643 0.000017063 0.000006213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005758 -0.000009966 0.000004190</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.97609038"
                        y3="-1.58057994"
                        z3="-0.44035603"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.381058"
                        y3="-1.93320849"
                        z3="0.04134256"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.17737275"
                        y3="1.61426661"
                        z3="0.21870053"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.29499677"
                        y3="0.67949903"
                        z3="-0.27637437"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.25675874"
                        y3="1.27932129"
                        z3="-0.26067678"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.85717906"
                        y3="-0.03712532"
                        z3="0.27349828"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.71870135"
                        y3="1.19258323"
                        z3="-0.03936163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.34788329"
                        y3="-0.19106047"
                        z3="-0.09392685"/>
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                        z3="1.32755222"/>
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                        x3="-0.43335032"
                        y3="2.63267675"
                        z3="-0.13894097"/>
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                        id="a12"
                        x3="-1.14301066"
                        y3="0.36801616"
                        z3="-1.3244628"/>
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                        x3="1.28474893"
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                        z3="-1.36774703"/>
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                        z3="0.06228136"/>
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                        z3="-0.67609977"/>
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                        x3="-3.46087092"
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                        z3="-0.30623714"/>
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                        id="a18"
                        x3="-2.87916584"
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                        id="a19"
                        x3="3.76389164"
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                        id="a20"
                        x3="3.4878141"
                        y3="-0.17884173"
                        z3="-1.19012941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9272105"
                        y3="0.6485327"
                        z3="0.33572143"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.19359999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12OS2/c1-5(8)3-4-6(2)9-7/h5-6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/CRV:7.1,8.1/rA:21SS1O1CCCCCCHHHHHHHHHHHH/rB:;s1;;s1s4;s4;s2s6;s5;s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249129</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H12OS2)]</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="S"
                        id="a1"
                        x3="-1.15142"
                        y3="-1.04155"
                        z3="0.68539"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.97609"
                        y3="-1.58058"
                        z3="-0.44036"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.38106"
                        y3="-1.93321"
                        z3="0.04134"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.17737"
                        y3="1.61427"
                        z3="0.2187"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.2950"
                        y3="0.6795"
                        z3="-0.27637"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.25676"
                        y3="1.27932"
                        z3="-0.26068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.85718"
                        y3="-0.03713"
                        z3="0.2735"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7187"
                        y3="1.19258"
                        z3="-0.03936"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.34788"
                        y3="-0.19106"
                        z3="-0.09393"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.20329"
                        y3="1.67242"
                        z3="1.32755"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.43335"
                        y3="2.63268"
                        z3="-0.13894"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.14301"
                        y3="0.36802"
                        z3="-1.32446"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.28475"
                        y3="1.25714"
                        z3="-1.36775"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.92438"
                        y3="2.10593"
                        z3="0.06228"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.74166"
                        y3="-0.09444"
                        z3="1.37316"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.90159"
                        y3="2.07873"
                        z3="-0.6761"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.46087"
                        y3="0.4200"
                        z3="-0.30624"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.87917"
                        y3="1.49173"
                        z3="1.01321"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.76389"
                        y3="-1.13504"
                        z3="0.29826"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.48781"
                        y3="-0.17884"
                        z3="-1.19013"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.92721"
                        y3="0.64853"
                        z3="0.33572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12OS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.19359999999995</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/C6H12OS2/c1-5(8)3-4-6(2)9-7/h5-6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/CRV:7.1,8.1/rA:21SS1O1CCCCCCHHHHHHHHHHHH/rB:;s1;;s1s4;s4;s2s6;s5;s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;/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-26128.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=000249129-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">000249129</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000301 0.000075 0.024572 0.008101</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">-2.439836e-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">651.3632836187</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.15142"
                                 y3="-1.041548"
                                 z3="0.685388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.97609"
                                 y3="-1.58058"
                                 z3="-0.440356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.381058"
                                 y3="-1.933208"
                                 z3="0.041343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.177373"
                                 y3="1.614267"
                                 z3="0.218701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.294997"
                                 y3="0.679499"
                                 z3="-0.276374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.256759"
                                 y3="1.279321"
                                 z3="-0.260677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.857179"
                                 y3="-0.037125"
                                 z3="0.273498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.718701"
                                 y3="1.192583"
                                 z3="-0.039362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.347883"
                                 y3="-0.19106"
                                 z3="-0.093927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.203285"
                                 y3="1.67242"
                                 z3="1.327552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.43335"
                                 y3="2.632677"
                                 z3="-0.138941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.143011"
                                 y3="0.368016"
                                 z3="-1.324463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.284749"
                                 y3="1.257135"
                                 z3="-1.367747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.924384"
                                 y3="2.105932"
                                 z3="0.062281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.741657"
                                 y3="-0.094439"
                                 z3="1.373158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.901588"
                                 y3="2.078735"
                                 z3="-0.6761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.460871"
                                 y3="0.419997"
                                 z3="-0.306237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.879166"
                                 y3="1.491725"
                                 z3="1.013213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.763892"
                                 y3="-1.135041"
                                 z3="0.298258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.487814"
                                 y3="-0.178842"
                                 z3="-1.190129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.92721"
                                 y3="0.648533"
                                 z3="0.335721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C6H12OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.19359999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12OS2/c1-5(8)3-4-6(2)9-7/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/CRV:7.1,8.1/rA:21SS1O1CCCCCCHHHHHHHHHHHH/rB:;s1;;s1s4;s4;s2s6;s5;s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.466608 0.000000 1.649806 3.409813 0.000000 2.867040 3.460041 4.179984 0.000000 1.976766 3.208221 2.847229 1.538822 0.000000 3.475744 2.879252 4.862640 1.548782 2.621353 0.000000 3.198466 1.915244 4.648836 2.620973 3.279043 1.542361 0.000000 2.823645 4.637101 3.145010 2.588969 1.531784 3.982560 4.748551 0.000000 4.644824 2.770592 5.989503 3.972955 4.727314 2.561762 1.543015 6.222611 0.000000 2.945667 3.885670 4.404269 1.110677 2.179520 2.192881 2.877340 2.902760 4.254874 0.000000 3.833415 4.452966 4.967230 1.109320 2.139212 2.168608 3.541818 2.703075 4.719453 1.767944 0.000000 2.454881 3.011521 2.948528 2.206117 1.103908 2.778671 3.423267 2.194127 4.689874 3.101248 2.652880 0.000000 3.928642 3.001325 5.059838 2.186815 2.860043 1.107646 2.167134 4.218576 2.824254 3.106661 2.520703 2.585812 0.000000 4.444712 3.839567 5.903552 2.164159 3.537487 1.110545 2.154489 4.733157 2.706829 2.513129 2.424224 3.788446 1.781732 0.000000 3.120887 2.466484 4.706547 2.816935 3.541356 2.189009 1.107196 4.852467 2.177530 2.628054 3.801876 3.976472 3.089996 2.567766 0.000000 3.827911 5.336904 4.108694 2.904780 2.167666 4.254819 5.293814 1.106412 6.674338 3.385344 2.586038 2.537622 4.321900 4.882208 5.521039 0.000000 2.907404 4.868975 2.612352 3.533157 2.181569 4.795471 5.369051 1.104051 6.839415 3.853530 3.753641 2.532185 4.934421 5.655011 5.491021 1.789136 0.000000 3.083837 5.139545 3.594831 2.818856 2.198258 4.332873 5.031652 1.105961 6.544743 2.700333 2.934492 3.121167 4.802311 4.935141 4.898722 1.788536 1.796644 0.000000 4.931420 2.918201 6.201894 4.806100 5.405101 3.525233 2.200361 6.896074 1.103618 4.967874 5.657180 5.382388 3.826778 3.734084 2.515491 7.463669 7.414901 7.179226 0.000000 5.077826 2.972505 6.248038 4.316670 4.944389 2.822716 2.195736 6.459559 1.105165 4.836331 4.938133 4.664937 2.635730 3.038591 3.102681 6.795980 7.030227 6.941466 1.790484 0.000000 5.363872 3.778935 6.822484 4.218286 5.258048 2.808005 2.181519 6.678683 1.106858 4.369561 4.814210 5.342475 3.202312 2.492006 2.530795 7.049946 7.419439 6.891787 1.791427 1.790485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H12OS2</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="S"
                                 id="a1"
                                 x3="-1.150186"
                                 y3="-0.841097"
                                 z3="0.572985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.044936"
                                 y3="-1.353941"
                                 z3="-0.428305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.333739"
                                 y3="-1.726882"
                                 z3="-0.15944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.161922"
                                 y3="1.825527"
                                 z3="0.209157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.242613"
                                 y3="0.894661"
                                 z3="-0.368399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.300499"
                                 y3="1.50373"
                                 z3="-0.186441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.87323"
                                 y3="0.181118"
                                 z3="0.362697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.680594"
                                 y3="1.398513"
                                 z3="-0.211215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.384387"
                                 y3="0.038717"
                                 z3="0.085169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.256118"
                                 y3="1.865721"
                                 z3="1.315103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.400287"
                                 y3="2.848595"
                                 z3="-0.14736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.025112"
                                 y3="0.600667"
                                 z3="-1.409971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.396489"
                                 y3="1.499478"
                                 z3="-1.289912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.94312"
                                 y3="2.327535"
                                 z3="0.189982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.690705"
                                 y3="0.105672"
                                 z3="1.452135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.828251"
                                 y3="2.29411"
                                 z3="-0.843871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.401318"
                                 y3="0.627543"
                                 z3="-0.535393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.906775"
                                 y3="1.680064"
                                 z3="0.834117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.780007"
                                 y3="-0.909888"
                                 z3="0.487173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.591276"
                                 y3="0.069109"
                                 z3="-1.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.932268"
                                 y3="0.873453"
                                 z3="0.562847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C6H12OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.19359999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12OS2/c1-5(8)3-4-6(2)9-7/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/CRV:7.1,8.1/rA:21SS1O1CCCCCCHHHHHHHHHHHH/rB:;s1;;s1s4;s4;s2s6;s5;s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7397440 0.8670652 0.6250081</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= 3741 NPrTT= 17614 LenC2= 3547 LenP2D= 11578.</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= 130 RedAO= T EigKep= 3.77D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.13027246776</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.14970999344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019437525684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.72676738665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.422942606791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.66131367008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065453716575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.51983573945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.858522069376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.49477002536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025065714093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.52854718116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033777155799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.54407323117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015526050007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55317760075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009104369584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55353293167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000355330923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55355648735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023555679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55355665342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55362993511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073281687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55363001441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55362906519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000949222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55363006414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000998953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55363006901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55363006934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55363006941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.55363006940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1106.55363007</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102706768998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.917219545289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.056595862602e+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=37451918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71068 IEndB=       71068 NGot=   939524096 MDV=   903196159</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196159 LenY=   903178818</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=   8515 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523752 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=37387125.</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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 5.73D-15 1.52D-09 XBig12= 8.52D+02 2.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 5.73D-15 1.52D-09 XBig12= 1.29D+03 8.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 5.73D-15 1.52D-09 XBig12= 5.21D+00 3.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 5.73D-15 1.52D-09 XBig12= 2.03D-03 4.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 5.73D-15 1.52D-09 XBig12= 1.64D-07 3.96D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.73D-15 1.52D-09 XBig12= 6.08D-12 3.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 5.73D-15 1.52D-09 XBig12= 1.05D-15 8.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 290 with 66 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 112.19 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">153.350 4.159 109.306 -0.795 3.207 73.903</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">435.848 42.753 216.876 -26.454 12.583 143.651</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">PT583.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 01:20:32 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-88.19240 -88.07966 -18.76002 -9.94935 -9.94717 -9.92461 -9.91642 -9.90450 -9.90314 -7.78866 -7.67906 -5.80952 -5.80670 -5.80223 -5.70224 -5.69935 -5.68764 -0.90322 -0.77100 -0.73309 -0.67699 -0.65108 -0.60930 -0.58513 -0.53331 -0.51649 -0.43357 -0.42493 -0.41420 -0.40569 -0.39005 -0.36733 -0.35752 -0.34910 -0.34479 -0.33380 -0.32944 -0.31229 -0.30959 -0.30515 -0.28238 -0.22288 -0.20835 -0.19305</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.12540 -0.03478 -0.02002 0.01031 0.07873 0.07976 0.09869 0.10696 0.11102 0.11495 0.12505 0.14315 0.15656 0.16498 0.16844 0.17415 0.18091 0.18939 0.20226 0.21102 0.22870 0.24014 0.26250 0.27114 0.28071 0.29895 0.30506 0.31801 0.33526 0.34237 0.36125 0.38108 0.40824 0.41230 0.43288 0.45788 0.46565 0.48003 0.49849 0.51075 0.56233 0.58685 0.61829 0.63487 0.64737 0.65536 0.68756 0.74879 0.80339 0.81073 0.86110 0.87984 0.89473 0.93352 0.97678 0.98820 1.02577 1.05014 1.06198 1.07797 1.09674 1.11858 1.12806 1.13183 1.21223 1.25678 1.28465 1.37890 1.40913 5.05746 5.09902 5.11985 5.13775 5.17162 5.22695 7.30538 7.36722 22.44601 22.51721 22.60192 22.62907 22.63441 22.65155 41.40264 191.51975 191.60095</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">0.567891 -0.002076 -0.559792 -0.386787 -0.375903 -0.315556 -0.439658 -0.674318 -0.660942 0.217087 0.222612 0.313290 0.222937 0.203306 0.264590 0.223651 0.270743 0.219359 0.243379 0.230254 0.215933</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">S S O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.567891 -0.002076 -0.559792 0.052911 -0.062613 0.110687 -0.175068 0.039435 0.028624</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">8.67951128e-01 2.08280733e+00 4.36768182e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.53350202e+02 4.15880486e+00 1.09305875e+02 -7.95307940e-01 3.20727510e+00 7.39034103e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.5721 0.0019 0.0023 0.0035 7.9825 17.8025 57.6986 85.1107 175.2827</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">57.6035 85.0493 175.2813 196.4641 203.8265 219.9133 228.3776 236.2153 272.4810 290.9675 323.1736 358.6359 375.5822 416.8506 503.4605 537.6514 586.8610 803.9680 828.3250 852.8882 919.1588 922.9164 989.7192 1012.5092 1041.2298 1073.0072 1080.9095 1087.6470 1143.2013 1166.5990 1206.7971 1249.2859 1265.0618 1287.6882 1297.2460 1348.5716 1355.6256 1388.0701 1388.9418 1446.2925 1451.4858 1464.6241 1465.8074 1475.9767 1480.5596 2956.7961 2967.3489 2977.5300 2978.6014 3001.5373 3010.3383 3038.1641 3051.8892 3072.7911 3073.1451 3091.1282 3094.2128</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">5.5178 2.9609 8.4144 4.4606 4.0456 1.1466 2.5375 1.2039 2.1427 5.1369 3.6349 3.5848 2.6458 5.7851 2.7089 2.9774 3.7744 2.2326 1.9385 16.2904 1.3314 1.6500 1.3091 2.0517 2.0495 1.5469 1.5059 2.6718 2.1485 1.5495 1.3082 1.2644 1.2690 1.3167 1.1872 1.4927 1.5094 1.1937 1.1959 1.0835 1.0775 1.0443 1.0472 1.0483 1.0495 1.0605 1.0621 1.0360 1.0364 1.0855 1.0986 1.0982 1.0893 1.0984 1.0973 1.0996 1.1001</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0108 0.0126 0.1523 0.1014 0.0990 0.0327 0.0780 0.0396 0.0937 0.2562 0.2237 0.2717 0.2199 0.5923 0.4045 0.5071 0.7659 0.8502 0.7837 6.9818 0.6627 0.8281 0.7555 1.2393 1.3091 1.0494 1.0366 1.8622 1.6543 1.2425 1.1225 1.1626 1.1966 1.2864 1.1771 1.5994 1.6343 1.3551 1.3593 1.3353 1.3375 1.3199 1.3257 1.3455 1.3554 5.4628 5.5102 5.4114 5.4177 5.7621 5.8657 5.9723 5.9780 6.1104 6.1056 6.1905 6.2058</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.5797 0.6713 1.2849 2.7358 7.0728 0.5501 0.8258 0.2791 0.8502 4.3823 4.7205 1.9937 5.0373 10.8142 4.9840 1.6776 1.2333 2.7877 2.8845 68.5560 3.3063 5.4256 20.5269 14.8131 11.6258 2.5449 3.1880 3.0862 3.6897 7.4659 7.7767 9.4014 16.9165 1.0847 10.8198 0.6141 7.7422 2.2784 36.3197 10.0925 8.3527 9.3809 26.0925 7.6549 13.9294 20.0337 36.7302 34.0131 35.9404 7.4476 19.2652 31.2807 1.3674 21.1869 29.5129 11.3611 22.9540</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">16 16 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="0.218701"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.294997"
                        y3="0.679499"
                        z3="-0.276374"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.256759"
                        y3="1.279321"
                        z3="-0.260677"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.857179"
                        y3="-0.037125"
                        z3="0.273498"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.718701"
                        y3="1.192583"
                        z3="-0.039362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.347883"
                        y3="-0.19106"
                        z3="-0.093927"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.203285"
                        y3="1.67242"
                        z3="1.327552"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.43335"
                        y3="2.632677"
                        z3="-0.138941"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.143011"
                        y3="0.368016"
                        z3="-1.324463"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.284749"
                        y3="1.257135"
                        z3="-1.367747"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.924384"
                        y3="2.105932"
                        z3="0.062281"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.741657"
                        y3="-0.094439"
                        z3="1.373158"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.901588"
                        y3="2.078735"
                        z3="-0.6761"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.460871"
                        y3="0.419997"
                        z3="-0.306237"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.879166"
                        y3="1.491725"
                        z3="1.013213"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.763892"
                        y3="-1.135041"
                        z3="0.298258"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.487814"
                        y3="-0.178842"
                        z3="-1.190129"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.92721"
                        y3="0.648533"
                        z3="0.335721"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.19359999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12OS2/c1-5(8)3-4-6(2)9-7/h5-6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,6,4,7,5,3,2,1/CRV:7.1,8.1/rA:21SS1O1CCCCCCHHHHHHHHHHHH/rB:;s1;;s1s4;s4;s2s6;s5;s7;s4;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
