<?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-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000011617</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.0021"
                        y3="-0.6304"
                        z3="0.0019"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.3538"
                        y3="0.5536"
                        z3="0.2168"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.3526"
                        y3="0.5504"
                        z3="-0.2205"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.6435"
                        y3="-0.1722"
                        z3="0.4277"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.6432"
                        y3="-0.1753"
                        z3="-0.4265"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.7012"
                        y3="-0.0650"
                        z3="-0.3847"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.7008"
                        y3="-0.0611"
                        z3="0.3852"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.1504"
                        y3="1.1789"
                        z3="1.0920"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4032"
                        y3="1.2030"
                        z3="-0.6636"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.1496"
                        y3="1.1700"
                        z3="-1.1000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.4023"
                        y3="1.2066"
                        z3="0.6550"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.7318"
                        y3="-0.8037"
                        z3="1.3088"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.7325"
                        y3="-0.8125"
                        z3="-1.3034"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.6152"
                        y3="-0.6081"
                        z3="-0.1707"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.6758"
                        y3="0.5598"
                        z3="-1.2706"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.6155"
                        y3="-0.6045"
                        z3="0.1748"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.6745"
                        y3="0.5694"
                        z3="1.2670"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.1292</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/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:17SCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;/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-14674.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=000011617.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000011617</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">2 3 4 8 9 5 10 11 6 12 7 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.8129 1.8077 1.4949 1.0947 1.0951 1.4949 1.0948 1.0952 1.338 1.0876 1.3381 1.0876 1.0845 1.0844 1.0845 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">2 1 1 1 4 4 8 1 1 1 5 5 10 2 2 6 3 3 7 4 4 14 5 5 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">3 4 8 9 8 9 9 5 10 11 10 11 11 6 12 12 7 13 13 14 15 15 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">98.438 110.1759 109.2 109.0099 108.9566 111.2492 108.2038 110.1724 109.2683 109.0821 108.9118 111.2124 108.1491 123.8803 117.7911 118.309 123.8728 117.8003 118.3068 120.4174 121.5808 118.0017 120.4092 121.5854 118.0054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">3 3 3 2 2 2 1 1 8 8 9 9 1 1 10 10 11 11 2 2 12 12 3 3 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="26">4 8 9 5 10 11 6 12 6 12 6 12 7 13 7 13 7 13 14 15 14 15 16 17 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="26">179.9974 -60.3703 57.6545 -179.9988 -60.3811 57.659 -119.1293 62.5121 121.0908 -57.2678 1.8833 -176.4753 -119.1335 62.5314 121.0327 -57.3024 1.9435 -176.3916 -179.19 0.8577 -0.8393 179.2083 -179.1835 0.8873 -0.8563 179.2146</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">77</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2211 NPrTT= 10616 LenC2= 2093 LenP2D= 7205.</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= 98 RedAO= T EigKep= 3.24D-03 NBF= 98</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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 7 out of a maximum of 77</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="45">0.00246 0.00266 0.00296 0.00834 0.01700 0.01727 0.02908 0.02909 0.02919 0.03141 0.05821 0.06289 0.06453 0.07159 0.10701 0.11325 0.13811 0.13931 0.15824 0.16000 0.16000 0.16000 0.16007 0.16016 0.18794 0.21962 0.22001 0.22092 0.22468 0.25321 0.29928 0.32921 0.33673 0.34222 0.34269 0.34383 0.34578 0.35088 0.35233 0.35453 0.35473 0.35475 0.36103 0.57650 0.61274</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.61998220D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00185138 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000119 0.00000068 0.00000068</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="67">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="67">3.62516 3.62523 2.83986 2.08842 2.08342 2.83986 2.08842 2.08342 2.56611 2.07698 2.56611 2.07697 2.07011 2.07309 2.07011 2.07309 1.72018 1.90871 1.84671 1.89652 1.93756 1.95571 1.91500 1.90869 1.84665 1.89653 1.93766 1.95568 1.91499 2.16937 2.02281 2.09094 2.16931 2.02284 2.09096 2.12028 2.12257 2.04034 2.12030 2.12254 2.04035 -2.74047 -0.65238 1.40296 -2.74060 -0.65244 1.40287 -1.98618 1.14277 2.26580 -0.88843 0.11784 -3.03639 -1.98560 1.14333 2.26641 -0.88785 0.11840 -3.03586 -3.13871 0.00457 0.01599 -3.12391 -3.13871 0.00455 0.01601 -3.12391</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="67">-0.00008 -0.00009 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00022 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="67">-0.00041 -0.00042 0.00012 0.00002 0.00011 0.00013 0.00002 0.00012 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00046 -0.00035 0.00028 0.00029 -0.00009 0.00004 -0.00015 -0.00034 0.00033 0.00024 -0.00008 0.00003 -0.00016 -0.00002 0.00019 -0.00018 -0.00003 0.00021 -0.00018 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00024 0.00011 0.00022 -0.00033 -0.00041 -0.00031 0.00174 0.00112 0.00167 0.00104 0.00190 0.00128 0.00182 0.00127 0.00167 0.00111 0.00192 0.00136 -0.00078 -0.00036 -0.00014 0.00028 -0.00074 -0.00037 -0.00017 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="67">-0.00013 -0.00016 0.00003 0.00000 -0.00006 0.00003 -0.00001 -0.00006 -0.00007 -0.00002 -0.00007 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00028 0.00019 -0.00018 0.00009 0.00006 -0.00015 -0.00001 0.00018 -0.00017 0.00009 0.00001 -0.00012 0.00001 0.00002 -0.00029 0.00027 0.00004 -0.00030 0.00026 0.00007 0.00004 -0.00011 0.00006 0.00005 -0.00012 -0.00019 -0.00012 -0.00018 -0.00056 -0.00055 -0.00058 0.00049 0.00063 0.00057 0.00071 0.00064 0.00078 0.00056 0.00056 0.00066 0.00066 0.00071 0.00072 0.00010 0.00020 -0.00004 0.00006 -0.00005 0.00022 -0.00005 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="67">-0.00054 -0.00057 0.00016 0.00002 0.00005 0.00016 0.00001 0.00005 -0.00005 0.00000 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00074 -0.00016 0.00009 0.00038 -0.00003 -0.00010 -0.00016 -0.00016 0.00016 0.00033 -0.00007 -0.00009 -0.00015 0.00000 -0.00010 0.00009 0.00001 -0.00010 0.00008 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00005 -0.00001 0.00004 -0.00089 -0.00096 -0.00088 0.00224 0.00175 0.00223 0.00175 0.00254 0.00205 0.00238 0.00183 0.00232 0.00177 0.00263 0.00208 -0.00068 -0.00016 -0.00018 0.00034 -0.00079 -0.00015 -0.00022 0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="67">3.62461 3.62466 2.84002 2.08844 2.08347 2.84002 2.08843 2.08348 2.56606 2.07698 2.56606 2.07697 2.07013 2.07311 2.07013 2.07311 1.71944 1.90856 1.84680 1.89690 1.93754 1.95560 1.91483 1.90853 1.84681 1.89686 1.93760 1.95559 1.91485 2.16937 2.02271 2.09103 2.16932 2.02275 2.09104 2.12029 2.12260 2.04028 2.12031 2.12258 2.04029 -2.74042 -0.65239 1.40300 -2.74148 -0.65339 1.40199 -1.98394 1.14453 2.26804 -0.88668 0.12038 -3.03434 -1.98321 1.14516 2.26874 -0.88608 0.12103 -3.03378 -3.13939 0.00441 0.01581 -3.12357 -3.13950 0.00441 0.01580 -3.12348</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">0.000216 0.000034 0.005441 0.001852</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.543811e-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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">2 3 4 8 9 5 10 11 6 12 7 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.9184 1.9184 1.5028 1.1051 1.1025 1.5028 1.1051 1.1025 1.3579 1.0991 1.3579 1.0991 1.0955 1.097 1.0955 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">2 1 1 1 4 4 8 1 1 1 5 5 10 2 2 6 3 3 7 4 4 14 5 5 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">3 4 8 9 8 9 9 5 10 11 10 11 11 6 12 12 7 13 13 14 15 15 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">98.5591 109.3612 105.8086 108.6627 111.0143 112.0538 109.7212 109.36 105.8051 108.6632 111.0198 112.0523 109.7211 124.2957 115.8982 119.8021 124.2924 115.9005 119.8032 121.4831 121.6142 116.9026 121.4841 121.6125 116.9033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">3 3 3 2 2 2 1 1 8 8 9 9 1 1 10 10 11 11 2 2 12 12 3 3 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="25">4 8 9 5 10 11 6 12 6 12 6 12 7 13 7 13 7 13 14 15 14 15 16 17 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="25">-157.0172 -37.3785 80.3836 -157.0246 -37.3819 80.3785 -113.7995 65.476 129.821 -50.9035 6.7519 -173.9726 -113.7663 65.5078 129.8558 -50.87 6.7839 -173.942 -179.8348 0.2618 0.9162 -178.9871 -179.8351 0.2609 0.9174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.0021"
                                 y3="-0.6304"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.3538"
                                 y3="0.5536"
                                 z3="0.2168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.3526"
                                 y3="0.5504"
                                 z3="-0.2205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.6435"
                                 y3="-0.1722"
                                 z3="0.4277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.6432"
                                 y3="-0.1753"
                                 z3="-0.4265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.7012"
                                 y3="-0.0650"
                                 z3="-0.3847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.7008"
                                 y3="-0.0611"
                                 z3="0.3852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.1504"
                                 y3="1.1789"
                                 z3="1.0920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.4032"
                                 y3="1.2030"
                                 z3="-0.6636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.1496"
                                 y3="1.1700"
                                 z3="-1.1000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.4023"
                                 y3="1.2066"
                                 z3="0.6550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.7318"
                                 y3="-0.8037"
                                 z3="1.3088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.7325"
                                 y3="-0.8125"
                                 z3="-1.3034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.6152"
                                 y3="-0.6081"
                                 z3="-0.1707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.6758"
                                 y3="0.5598"
                                 z3="-1.2706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.6155"
                                 y3="-0.6045"
                                 z3="0.1748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.6745"
                                 y3="0.5694"
                                 z3="1.2670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.1292</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:17SCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 1.812871 0.000000 1.807651 2.741504 0.000000 2.718539 1.494855 4.112314 0.000000 2.714047 4.113531 1.494900 5.355265 0.000000 3.766108 2.500951 5.093778 1.337989 6.345496 0.000000 3.761835 5.094624 2.500969 6.345415 1.338064 7.441933 0.000000 2.406271 1.094690 2.895285 2.120404 4.304777 3.199142 5.056808 0.000000 2.403979 1.095110 2.866471 2.149524 4.281271 2.639396 5.361786 1.773871 0.000000 2.402578 2.894982 1.094821 4.303833 2.119971 5.056396 3.198445 3.177254 2.590043 0.000000 2.400348 2.866098 1.095248 4.280333 2.149214 5.361311 2.638742 2.589983 3.099927 1.773477 0.000000 3.035166 2.221173 4.566691 1.087624 5.683025 2.086470 6.540859 2.545296 3.111653 4.976251 4.643226 0.000000 3.031840 4.568926 2.221327 5.684019 1.087636 6.541809 2.086523 4.978004 4.644954 2.545044 3.111515 6.056587 0.000000 4.620579 3.483738 6.079411 2.106108 7.275790 1.084504 8.352490 4.097880 3.720212 6.103946 6.339182 2.402993 7.437304 0.000000 4.069740 2.757550 5.136887 2.117945 6.417370 1.084361 7.585606 3.513233 2.438620 4.866820 5.469313 3.066525 6.553670 1.859097 0.000000 4.616711 6.080748 3.483758 7.276257 2.106120 8.352940 1.084540 6.104701 6.339931 4.097124 3.719587 7.436965 2.402921 9.237164 8.496495 0.000000 4.065282 5.136825 2.757578 6.416504 2.118042 7.584954 1.084340 4.866392 5.469159 3.512624 2.437921 6.551933 3.066589 8.495447 7.776015 1.859146 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.6262944 0.7759034 0.7649284</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-9.89369 -9.89367 -7.67043 -5.69401 -5.68867 -5.67846 -0.76506 -0.72829 -0.68363 -0.62684 -0.55526 -0.50657 -0.50169 -0.43090 -0.42702 -0.39994 -0.39491 -0.38942 -0.34489 -0.33851 -0.32032 -0.30653 -0.28047 -0.23730 -0.22959 -0.18151</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">0.74103 1.22738 0.97704 1.00934 1.06990 0.86579 1.78886 1.79580 1.81245 0.21245 0.21157 0.20890 0.57776 0.66499 0.87784 0.28525 0.50028 0.92185 1.17422 0.81420 0.71938 0.80431 0.86397 0.88667 0.95530 0.09510 0.14008 0.30419 1.17421 0.81420 0.71940 0.80396 0.86522 0.88786 0.95544 0.09433 0.13970 0.30557 1.17445 0.81416 0.76192 0.42508 0.88393 0.81448 0.89099 -0.01322 0.16077 0.10634 1.17445 0.81416 0.76188 0.42514 0.88394 0.81544 0.88991 -0.01311 0.16038 0.10700 1.17444 0.81427 0.75993 0.55382 0.92058 0.82291 0.87994 0.16459 0.27541 0.19436 1.17444 0.81427 0.75993 0.55385 0.92064 0.82386 0.87887 0.16456 0.27515 0.19463 0.51237 0.22561 0.51419 0.22463 0.51233 0.22552 0.51416 0.22452 0.51875 0.24414 0.51874 0.24407 0.51775 0.25688 0.51820 0.25549 0.51774 0.25693 0.51821 0.25544</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0033 1.6930 -0.0056</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6930</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-46.3998 -52.3729 -50.0966</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0024 -0.1171 0.0093</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2233 -2.7498 -0.4735 -0.0024 -0.1171 0.0093</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0544 10.1289 -0.0486 0.0306 -11.5508 0.0285 -0.0872 5.7144 0.0113 10.1661</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1724.6796 -148.3586 -118.1381 0.1478 21.5301 -0.0427 0.0580 -8.7057 -0.0022 -340.1009 -318.3192 -41.3016 0.0756 -5.4514 0.0050</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="-0.00005"
                                 y3="-0.596498"
                                 z3="0.002425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.452497"
                                 y3="0.654677"
                                 z3="-0.068516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.452394"
                                 y3="0.655277"
                                 z3="0.063136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.705397"
                                 y3="-0.007546"
                                 z3="0.431568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.705333"
                                 y3="-0.011059"
                                 z3="-0.431351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.792385"
                                 y3="-0.269317"
                                 z3="-0.339078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.791979"
                                 y3="-0.266987"
                                 z3="0.341739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.159009"
                                 y3="1.494187"
                                 z3="0.587555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.559272"
                                 y3="1.012837"
                                 z3="-1.105737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.158854"
                                 y3="1.489328"
                                 z3="-0.59984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.559107"
                                 y3="1.021982"
                                 z3="1.097374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.705117"
                                 y3="-0.296724"
                                 z3="1.491932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.705381"
                                 y3="-0.30853"
                                 z3="-1.489417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.68409"
                                 y3="-0.752662"
                                 z3="0.074768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.818346"
                                 y3="-0.008513"
                                 z3="-1.404342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.683763"
                                 y3="-0.75371"
                                 z3="-0.067953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.817553"
                                 y3="0.002157"
                                 z3="1.404937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.1292</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:17SCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 1.918352 0.000000 1.918390 2.907874 0.000000 2.801772 1.502791 4.226382 0.000000 2.801785 4.226394 1.502789 5.479110 0.000000 3.821711 2.530226 5.340820 1.357926 6.503503 0.000000 3.821413 5.340628 2.530187 6.503175 1.357927 7.614861 0.000000 2.461001 1.105144 2.792528 2.161216 4.270488 3.302010 5.260650 0.000000 2.499831 1.102500 3.250269 2.172117 4.437343 2.686723 5.689378 1.805311 0.000000 2.460986 2.792508 1.105145 4.270465 2.161284 5.260760 3.302206 2.604307 2.805563 0.000000 2.499873 3.250227 1.102501 4.437254 2.172097 5.689404 2.686660 2.805539 3.818124 1.805311 0.000000 3.102560 2.215675 4.498073 1.099089 5.749225 2.129672 6.598188 2.532926 3.126627 4.742969 4.480878 0.000000 3.102882 4.498297 2.215698 5.749547 1.099087 6.598923 2.129683 4.743112 4.481126 2.532862 3.126610 6.177546 0.000000 4.687200 3.527651 6.295940 2.144231 7.443769 1.095458 8.494168 4.211589 3.778236 6.294569 6.570585 2.476402 7.566254 0.000000 4.111460 2.796693 5.511335 2.146910 6.595840 1.097032 7.812340 3.646620 2.497146 5.259589 6.019760 3.116208 6.531177 1.868431 0.000000 4.686980 6.295812 3.527630 7.443519 2.144242 8.494306 1.095456 6.294499 6.570629 4.211782 3.778166 7.565555 2.476437 9.368940 8.638699 0.000000 4.110903 5.510923 2.796600 6.595181 2.146896 7.811942 1.097034 5.259319 6.019568 3.646846 2.497041 6.530093 3.116205 8.638115 8.136284 1.868437 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.1684483 0.7363182 0.7236465</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= 95 95 95 95 95 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2211 NPrTT= 10616 LenC2= 2087 LenP2D= 7107.</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= 98 RedAO= T EigKep= 3.45D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 95 95 95 95 95 MxSgAt= 17 MxSgA2= 17.</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">-632.045550004056</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.102444893221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056894889166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.208925676689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106480783468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.208065448677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000860228012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.213830673991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005765225315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.215093804353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001263130362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.215101526478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007722125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.215102499743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000973265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.215280586340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178086597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.215280653566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.215280638417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.215280658696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.215280659910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.215280659928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.215280659928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-632.215280660</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.303563356512e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.157580275400e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.608489815370e+02</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=12737302.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48768 IEndB=       48768 NGot=  2818572288 MDV=  2806754995</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2806754995 LenY=  2806744950</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=   4851 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.31233410e-03 6.66072419e-01 -2.20216495e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652331 -0.043014588 0.000431000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017236710 0.013585749 0.002584093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018453566 0.014991568 -0.002894769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005976517 0.001454685 0.005351183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005680885 0.001474321 -0.005317693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010664092 -0.000473489 -0.006441406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010604101 -0.000486720 0.006355273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003772072 0.005279183 0.006445821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002774869 0.004178326 -0.004886822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003638774 0.005281152 -0.006448250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002875240 0.004226542 0.004780973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003141713 -0.004560852 0.006804693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003150828 -0.004613788 -0.006763477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007542217 -0.002587806 -0.000374507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084170 0.003880708 -0.007337965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007530049 -0.002563346 0.000404101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001071617 0.003948358 0.007307752</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043014588</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008898769</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">-632.224935020985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.225002357423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067336438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.225001552764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000804659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.225002783262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001230498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224994209219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008574043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224994251622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224994196476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224994319261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224994322780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224994322822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224994322823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-632.224994323</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.298048901915e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.139803061189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.523320700288e+02</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=12737178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48768 IEndB=       48768 NGot=  2818572288 MDV=  2806754995</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2806754995 LenY=  2806744950</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=   4851 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="98">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="98">O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="98">-88.071035 -9.928318 -9.928311 -9.914193 -9.914187 -9.899390 -9.899386 -7.671261 -5.694992 -5.690334 -5.679754 -0.743616 -0.720779 -0.669972 -0.620081 -0.556486 -0.502033 -0.501345 -0.428300 -0.422833 -0.390694 -0.387259 -0.380213 -0.349951 -0.330027 -0.314845 -0.307631 -0.282888 -0.234174 -0.226831 -0.184243 -0.051170 -0.025816 0.004211 0.055895 0.092307 0.106026 0.120226 0.121441 0.123922 0.141626 0.148214 0.175652 0.177274 0.178914 0.222565 0.236169 0.265379 0.268478 0.272163 0.272239 0.293981 0.298609 0.305863 0.314080 0.324386 0.333326 0.360933 0.377712 0.391590 0.393226 0.419737 0.436585 0.500503 0.546256 0.549895 0.567599 0.576635 0.629234 0.639494 0.728448 0.751690 0.809113 0.876643 0.894085 0.909704 0.965357 1.002800 1.010590 1.080330 1.114277 1.158664 1.165595 1.190189 1.230438 1.329695 1.340627 5.156601 5.158317 5.250752 7.348838 22.371726 22.386357 22.571146 22.594946 22.676592 22.678935 191.579773</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="98">121.096422 15.957087 15.957733 15.957181 15.957755 15.957216 15.957239 18.393700 17.453684 17.460780 17.474676 1.575857 1.500656 1.757522 1.511011 1.958121 1.303390 1.260833 0.987320 1.037531 1.118109 1.186649 1.214005 1.164153 1.306367 1.135277 1.285608 1.683816 1.228792 1.240815 1.823143 1.501721 1.581372 1.611761 2.061949 1.066263 0.985887 1.106715 1.071600 1.095463 1.204583 1.188666 1.231777 1.261622 1.315276 0.747358 1.091806 1.400789 1.267670 1.445009 1.143485 1.089988 1.346830 1.351735 1.064042 1.314026 1.381337 1.599213 1.745964 1.804467 1.757398 1.236528 2.333566 2.423203 2.124359 2.895807 3.019650 2.305967 2.673635 2.445541 2.281601 2.646535 2.841950 3.051053 3.107499 3.006323 3.187850 2.685292 2.780486 2.562367 2.547741 2.632268 2.602403 2.578170 2.624144 2.807235 2.744040 13.842031 13.882062 13.870399 29.689279 57.399495 57.397602 57.396180 57.395693 57.392325 57.391930 495.097634</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.298048901915D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT272.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T02:41:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.251534 -0.757424 -0.759895 -0.018901 -0.019207 -0.560250 -0.560193 0.262014 0.261178 0.262153 0.261323 0.237109 0.237195 0.225368 0.226312 0.225334 0.226349</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="26">-9.89939 -9.89939 -7.67126 -5.69499 -5.69033 -5.67975 -0.74362 -0.72078 -0.66997 -0.62008 -0.55649 -0.50203 -0.50135 -0.42830 -0.42283 -0.39069 -0.38726 -0.38021 -0.34995 -0.33003 -0.31485 -0.30763 -0.28289 -0.23417 -0.22683 -0.18424</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.05117 -0.02582 0.00421 0.05590 0.09231 0.10603 0.12023 0.12144 0.12392 0.14163 0.14821 0.17565 0.17727 0.17891 0.22257 0.23617 0.26538 0.26848 0.27216 0.27224 0.29398 0.29861 0.30586 0.31408 0.32439 0.33333 0.36093 0.37771 0.39159 0.39323 0.41974 0.43659 0.50050 0.54626 0.54990 0.56760 0.57664 0.62923 0.63949 0.72845 0.75169 0.80911 0.87664 0.89408 0.90970 0.96536 1.00280 1.01059 1.08033 1.11428 1.15866 1.16560 1.19019 1.23044 1.32969 1.34063 5.15660 5.15832 5.25075 7.34884 22.37173 22.38636 22.57115 22.59495 22.67659 22.67894 191.57977</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="98">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="98">O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="98">-88.07104 -9.92832 -9.92831 -9.91419 -9.91419 -9.89939 -9.89939 -7.67126 -5.69499 -5.69033 -5.67975 -0.74362 -0.72078 -0.66997 -0.62008 -0.55649 -0.50203 -0.50135 -0.42830 -0.42283 -0.39069 -0.38726 -0.38021 -0.34995 -0.33003 -0.31485 -0.30763 -0.28289 -0.23417 -0.22683 -0.18424 -0.05117 -0.02582 0.00421 0.05590 0.09231 0.10603 0.12023 0.12144 0.12392 0.14163 0.14821 0.17565 0.17727 0.17891 0.22257 0.23617 0.26538 0.26848 0.27216 0.27224 0.29398 0.29861 0.30586 0.31408 0.32439 0.33333 0.36093 0.37771 0.39159 0.39323 0.41974 0.43659 0.50050 0.54626 0.54990 0.56760 0.57664 0.62923 0.63949 0.72845 0.75169 0.80911 0.87664 0.89408 0.90970 0.96536 1.00280 1.01059 1.08033 1.11428 1.15866 1.16560 1.19019 1.23044 1.32969 1.34063 5.15660 5.15832 5.25075 7.34884 22.37173 22.38636 22.57115 22.59495 22.67659 22.67894 191.57977</array>
                        <matrix cols="98"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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-0.01192 0.00463 0.06262 -0.06348 -0.01931 -0.02926 -0.06234 0.10922 -0.09400 0.00904 -0.01048 0.00481 0.00201 -0.00673 -0.02039 -0.04127 0.02796 0.06000 -0.27039 -0.44415 0.55623 -0.59120 0.25462 -0.20068 -0.37016 0.24210 0.61432 -0.99022 0.81073 0.05223 0.39322 0.48246 -0.27897 0.79605 -0.68477 0.74232 -1.26555 0.31865 -0.17448 0.78638 -0.76287 -0.24825 0.38255 -0.52424 0.82940 1.31268 1.43726 0.73772 -0.83833 -1.52703 -0.17762 -0.85617 0.34114 -0.21612 0.00199 -0.77599 -0.17449 0.79929 -0.15058 0.64834 -0.67681 -0.33592 -0.16912 -1.23872 1.90043 -1.51882 0.46186 1.76606 -1.79331 -0.04208 -0.08657 0.00292 -0.02447 -0.03071 0.02901 -0.02863 0.03770 0.05594 -0.05914 -0.00521</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   S  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">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <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">2   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">3   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">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>
                           <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">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   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="98">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="98">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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   H  1S|2S|9   H  1S|2S|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</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">0.74109 1.22729 0.97836 1.00866 1.07644 0.88624 1.78704 1.79405 1.81267 0.21321 0.21236 0.20934 0.54654 0.63396 0.87432 0.33015 0.52776 0.97332 1.17434 0.81422 0.71998 0.81451 0.83573 0.86252 0.94504 0.12020 0.16493 0.27728 1.17434 0.81422 0.71999 0.81450 0.83572 0.86236 0.94519 0.12020 0.16469 0.27753 1.17450 0.81421 0.76320 0.43238 0.87132 0.77421 0.92353 -0.02331 0.18561 0.08154 1.17450 0.81421 0.76320 0.43240 0.87127 0.77477 0.92302 -0.02325 0.18508 0.08202 1.17448 0.81432 0.75878 0.57251 0.90722 0.77584 0.91883 0.16128 0.27710 0.18804 1.17448 0.81432 0.75878 0.57250 0.90719 0.77653 0.91817 0.16133 0.27735 0.18772 0.50828 0.23288 0.51091 0.23063 0.50828 0.23287 0.51091 0.23064 0.51351 0.25379 0.51351 0.25380 0.51265 0.26618 0.51233 0.26812 0.51265 0.26618 0.51233 0.26813</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.167225 -0.728745 -0.728734 0.002805 0.002777 -0.548390 -0.548354 0.258839 0.258461 0.258847 0.258455 0.232697 0.232692 0.221167 0.219545 0.221170 0.219542</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">5.80066969e-05 6.89679224e-01 -2.80373987e-03</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">0.0001 1.7530 -0.0071</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7530</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-46.2495 -53.5588 -48.7585</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0011 0.5222 0.0182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2727 -4.0365 0.7638 0.0011 0.5222 0.0182</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0088 8.9461 -0.0605 0.0491 -16.1807 0.0600 -0.0367 4.1078 -0.0067 5.3384</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1825.8187 -153.8796 -112.4468 -0.0013 -2.3731 -0.0715 0.0752 -12.2789 0.1093 -375.2082 -315.1689 -45.9271 0.2267 -8.6505 0.0306</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">-632.2249943</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.71E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.054E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4332044,-3.0010708,0.5678664,0.0008312,0.3882371,0.0135137</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H10S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.000058 0.6896792 -0.0028037</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="-0.00005046"
                        y3="-0.59649794"
                        z3="0.00242513">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005481 0.000007915 0.000001778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000151402 -0.000028256 -0.000022642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000161564 -0.000029023 0.000018821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000091944 -0.000023507 -0.000005268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000092011 -0.000018975 0.000006280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000052239 0.000030817 0.000032409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000051129 0.000033261 -0.000034692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004699 0.000004657 0.000005771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000022443 0.000028085 -0.000000415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002105 0.000001906 -0.000004867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018684 0.000026706 0.000002125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021734 0.000009802 0.000004790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000021224 0.000009479 -0.000004589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002251 -0.000012763 -0.000007669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005058 -0.000011985 -0.000007395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001820 -0.000014275 0.000008029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005439 -0.000013846 0.000007536</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.45249747"
                        y3="0.65467656"
                        z3="-0.06851617"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.4523943"
                        y3="0.65527676"
                        z3="0.06313605"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.70539726"
                        y3="-0.007546"
                        z3="0.43156782"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.70533286"
                        y3="-0.01105877"
                        z3="-0.43135091"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.79238535"
                        y3="-0.26931695"
                        z3="-0.33907786"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.79197917"
                        y3="-0.26698681"
                        z3="0.34173852"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.15900879"
                        y3="1.4941874"
                        z3="0.58755502"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.55927204"
                        y3="1.01283704"
                        z3="-1.10573705"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.15885351"
                        y3="1.48932826"
                        z3="-0.59983967"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.55910715"
                        y3="1.02198243"
                        z3="1.09737358"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.70511672"
                        y3="-0.29672414"
                        z3="1.49193234"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.70538114"
                        y3="-0.30852955"
                        z3="-1.4894167"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.68408953"
                        y3="-0.75266242"
                        z3="0.07476789"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.8183463"
                        y3="-0.00851341"
                        z3="-1.40434183"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.68376298"
                        y3="-0.75370956"
                        z3="-0.06795295"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.81755281"
                        y3="0.0021571"
                        z3="1.40493677"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.1292</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:17SCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;/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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000011617</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H10S)]</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">#pfreq=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="-0.00005"
                        y3="-0.5965"
                        z3="0.00243"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.4525"
                        y3="0.65468"
                        z3="-0.06852"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.45239"
                        y3="0.65528"
                        z3="0.06314"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.7054"
                        y3="-0.00755"
                        z3="0.43157"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.70533"
                        y3="-0.01106"
                        z3="-0.43135"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.79239"
                        y3="-0.26932"
                        z3="-0.33908"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.79198"
                        y3="-0.26699"
                        z3="0.34174"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.15901"
                        y3="1.49419"
                        z3="0.58756"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.55927"
                        y3="1.01284"
                        z3="-1.10574"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.15885"
                        y3="1.48933"
                        z3="-0.59984"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.55911"
                        y3="1.02198"
                        z3="1.09737"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.70512"
                        y3="-0.29672"
                        z3="1.49193"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.70538"
                        y3="-0.30853"
                        z3="-1.48942"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.68409"
                        y3="-0.75266"
                        z3="0.07477"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.81835"
                        y3="-0.00851"
                        z3="-1.40434"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.68376"
                        y3="-0.75371"
                        z3="-0.06795"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.81755"
                        y3="0.00216"
                        z3="1.40494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.1292</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/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:17SCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;/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-12182.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=000011617-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000011617</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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">0.000157 0.000040 0.008950 0.003072</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.476261e-07</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">325.4411020142</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">31</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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="-0.00005"
                                 y3="-0.596498"
                                 z3="0.002425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.452497"
                                 y3="0.654677"
                                 z3="-0.068516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.452394"
                                 y3="0.655277"
                                 z3="0.063136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.705397"
                                 y3="-0.007546"
                                 z3="0.431568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.705333"
                                 y3="-0.011059"
                                 z3="-0.431351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.792385"
                                 y3="-0.269317"
                                 z3="-0.339078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.791979"
                                 y3="-0.266987"
                                 z3="0.341739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.159009"
                                 y3="1.494187"
                                 z3="0.587555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.559272"
                                 y3="1.012837"
                                 z3="-1.105737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.158854"
                                 y3="1.489328"
                                 z3="-0.59984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.559107"
                                 y3="1.021982"
                                 z3="1.097374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.705117"
                                 y3="-0.296724"
                                 z3="1.491932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.705381"
                                 y3="-0.30853"
                                 z3="-1.489417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.68409"
                                 y3="-0.752662"
                                 z3="0.074768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.818346"
                                 y3="-0.008513"
                                 z3="-1.404342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.683763"
                                 y3="-0.75371"
                                 z3="-0.067953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.817553"
                                 y3="0.002157"
                                 z3="1.404937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.1292</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:17SCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 1.918352 0.000000 1.918390 2.907873 0.000000 2.801773 1.502791 4.226382 0.000000 2.801785 4.226394 1.502790 5.479109 0.000000 3.821711 2.530226 5.340820 1.357926 6.503503 0.000000 3.821413 5.340628 2.530187 6.503174 1.357927 7.614860 0.000000 2.461001 1.105143 2.792528 2.161215 4.270489 3.302009 5.260650 0.000000 2.499831 1.102500 3.250269 2.172117 4.437343 2.686723 5.689378 1.805311 0.000000 2.460986 2.792508 1.105144 4.270465 2.161284 5.260760 3.302205 2.604308 2.805563 0.000000 2.499872 3.250226 1.102501 4.437254 2.172098 5.689404 2.686660 2.805539 3.818124 1.805312 0.000000 3.102561 2.215676 4.498073 1.099089 5.749225 2.129671 6.598188 2.532925 3.126627 4.742970 4.480878 0.000000 3.102882 4.498297 2.215699 5.749547 1.099087 6.598923 2.129684 4.743112 4.481126 2.532861 3.126611 6.177546 0.000000 4.687201 3.527652 6.295940 2.144232 7.443769 1.095458 8.494169 4.211588 3.778236 6.294570 6.570585 2.476402 7.566255 0.000000 4.111460 2.796693 5.511335 2.146910 6.595840 1.097032 7.812340 3.646620 2.497146 5.259588 6.019759 3.116207 6.531176 1.868432 0.000000 4.686979 6.295811 3.527630 7.443518 2.144242 8.494306 1.095457 6.294499 6.570629 4.211782 3.778167 7.565555 2.476437 9.368940 8.638698 0.000000 4.110903 5.510923 2.796600 6.595181 2.146896 7.811942 1.097034 5.259319 6.019569 3.646846 2.497042 6.530094 3.116206 8.638115 8.136284 1.868438 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H10S</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="0.000056"
                                 y3="-0.562416"
                                 z3="-0.000533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.453396"
                                 y3="0.689016"
                                 z3="-0.038829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.453414"
                                 y3="0.689122"
                                 z3="0.039756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.69698"
                                 y3="0.024295"
                                 z3="0.480812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.697089"
                                 y3="0.025273"
                                 z3="-0.480776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.79787"
                                 y3="-0.233766"
                                 z3="-0.271125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.797662"
                                 y3="-0.234371"
                                 z3="0.271083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.147945"
                                 y3="1.525328"
                                 z3="0.615864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.579081"
                                 y3="1.05223"
                                 z3="-1.072166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.147848"
                                 y3="1.526385"
                                 z3="-0.613669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.57901"
                                 y3="1.050779"
                                 z3="1.073651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.677348"
                                 y3="-0.270057"
                                 z3="1.539569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.677805"
                                 y3="-0.267029"
                                 z3="-1.540106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.681887"
                                 y3="-0.719172"
                                 z3="0.156571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.84327"
                                 y3="0.032234"
                                 z3="-1.334451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.681797"
                                 y3="-0.719042"
                                 z3="-0.157197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.842657"
                                 y3="0.029581"
                                 z3="1.334938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.1292</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:17SCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.1684441 0.7363183 0.7236466</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= 2211 NPrTT= 10616 LenC2= 2087 LenP2D= 7107.</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= 98 RedAO= T EigKep= 3.45D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 95 95 95 95 95 MxSgAt= 17 MxSgA2= 17.</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">-632.058555406584</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.102739295170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044183888585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.213768749889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111029454720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.216145829229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002377079340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224132848142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007987018913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224992215066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000859366924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.225007600074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015385008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.225009532216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001932141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224995583032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013949184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224995672990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224995658783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224995676817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224995677177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224995677241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.224995677245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-632.224995677</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.298048827204e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.139803054569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.523320741569e+02</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=12737342.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48932 IEndB=       48932 NGot=  2818572288 MDV=  2806754831</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2806754831 LenY=  2806744786</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=   4851 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 2818572016 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=12727539.</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= 4851 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 3.85D-15 1.85D-09 XBig12= 2.53D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 3.85D-15 1.85D-09 XBig12= 2.40D+01 1.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 3.85D-15 1.85D-09 XBig12= 1.56D-01 6.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 3.85D-15 1.85D-09 XBig12= 2.02D-05 9.45D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 4 Test12= 3.85D-15 1.85D-09 XBig12= 9.58D-10 4.53D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.85D-15 1.85D-09 XBig12= 7.42D-14 6.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 229 with 54 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 88.92 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">147.673 -0.013 56.705 13.618 -0.009 62.387</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">235.760 -0.038 97.134 40.066 -0.020 108.516</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">PT194.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T02:42:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-88.07103 -9.92832 -9.92831 -9.91419 -9.91419 -9.89939 -9.89939 -7.67126 -5.69499 -5.69033 -5.67975 -0.74362 -0.72078 -0.66997 -0.62008 -0.55649 -0.50203 -0.50135 -0.42830 -0.42283 -0.39069 -0.38726 -0.38021 -0.34995 -0.33003 -0.31485 -0.30763 -0.28289 -0.23417 -0.22683 -0.18424</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.05117 -0.02582 0.00421 0.05589 0.09231 0.10603 0.12022 0.12144 0.12392 0.14162 0.14821 0.17565 0.17727 0.17891 0.22256 0.23617 0.26538 0.26848 0.27216 0.27224 0.29398 0.29861 0.30586 0.31408 0.32439 0.33333 0.36093 0.37771 0.39159 0.39322 0.41974 0.43659 0.50050 0.54625 0.54989 0.56760 0.57663 0.62924 0.63950 0.72845 0.75169 0.80912 0.87664 0.89408 0.90970 0.96536 1.00280 1.01059 1.08033 1.11428 1.15866 1.16560 1.19019 1.23044 1.32969 1.34063 5.15661 5.15832 5.25075 7.34884 22.37173 22.38636 22.57115 22.59495 22.67659 22.67893 191.57978</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">S C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">0.167222 -0.728749 -0.728728 0.002795 0.002765 -0.548386 -0.548350 0.258844 0.258464 0.258850 0.258456 0.232698 0.232694 0.221169 0.219544 0.221172 0.219541</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">S C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">0.167222 -0.211441 -0.211422 0.235494 0.235459 -0.107673 -0.107638</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.52310576e-05 6.89691012e-01 5.63691190e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.47673345e+02 -1.33767542e-02 5.67045700e+01 1.36183095e+01 -9.48799476e-03 6.23871424e+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">-0.2763 0.0018 0.0022 0.0035 6.1618 18.1255 28.4370 55.5392 67.8740</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="45">28.2695 55.5326 67.8728 107.8980 155.6313 258.1639 292.7702 399.5336 401.3568 553.5192 564.9282 715.7088 740.2865 880.7613 880.9561 931.1255 945.9716 947.9499 949.5580 1002.4998 1002.7393 1076.6554 1077.3764 1193.2761 1199.0077 1216.9279 1250.9942 1290.2464 1292.0976 1418.1591 1418.9498 1452.9820 1453.7320 1651.1554 1652.4169 3006.1031 3006.4465 3080.6267 3084.5354 3091.5085 3091.7212 3115.4142 3115.8220 3202.4584 3202.4733</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">4.8326 2.3686 3.4653 3.2166 2.8092 3.0542 2.4784 2.2395 2.0144 1.9479 2.3159 2.3413 2.5294 1.3651 1.3473 2.0887 1.6551 1.3330 1.5097 1.1205 1.1240 1.3315 1.3584 1.4675 1.5425 1.2102 1.2077 1.2178 1.2231 1.1504 1.1517 1.1313 1.1397 4.5543 4.5708 1.0576 1.0566 1.1033 1.1010 1.0617 1.0643 1.0956 1.0962 1.1147 1.1147</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0023 0.0043 0.0094 0.0221 0.0401 0.1199 0.1252 0.2106 0.1912 0.3516 0.4355 0.7066 0.8167 0.6239 0.6161 1.0669 0.8726 0.7057 0.8020 0.6635 0.6659 0.9094 0.9290 1.2311 1.3065 1.0559 1.1136 1.1944 1.2031 1.3632 1.3662 1.4072 1.4191 7.3156 7.3533 5.6311 5.6271 6.1693 6.1717 5.9786 5.9938 6.2652 6.2704 6.7354 6.7354</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">0.4760 0.0003 0.3356 0.5935 0.0451 0.4330 3.7043 1.1481 0.3044 7.2334 3.7487 33.5476 16.4451 2.7175 16.6401 3.8536 42.2523 37.8952 85.0145 25.5555 8.8961 8.6673 0.0243 1.5927 0.0033 25.5515 2.9286 0.8378 0.0275 13.7281 2.1705 6.3238 7.6072 0.8022 22.2643 1.0444 48.0427 15.9905 0.0005 27.0388 0.0053 26.5524 0.9097 29.3957 25.3046</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 0.24 0.01 0.01 0.09 0.01 -0.01 0.09 -0.06 -0.01 -0.10 -0.06 0.01 -0.10 0.05 0.00 -0.26 0.05 0.00 -0.26 -0.08 -0.01 0.15 0.15 0.03 0.08 -0.08 0.01 0.15 0.15 -0.03 0.08 -0.21 -0.02 -0.10 -0.21 0.02 -0.10 -0.01 -0.01 -0.40 0.20 0.02 -0.26 -0.01 0.01 -0.40 0.20 -0.02 -0.26 0.00 -0.06 0.00 0.03 -0.03 0.16 -0.03 -0.03 -0.16 -0.01 -0.07 0.01 0.01 -0.07 -0.01 -0.02 0.15 -0.06 0.02 0.15 0.06 0.03 -0.14 0.30 0.07 0.15 0.21 -0.03 -0.14 -0.30 -0.07 0.15 -0.21 -0.05 -0.28 -0.05 0.05 -0.28 0.05 -0.06 0.12 -0.17 0.01 0.36 -0.01 0.06 0.12 0.17 -0.01 0.36 0.01 0.00 0.12 0.00 -0.02 0.10 0.16 0.02 0.10 -0.16 0.01 -0.05 0.04 -0.01 -0.05 -0.04 0.12 -0.18 -0.07 -0.12 -0.18 0.07 -0.06 0.02 0.28 -0.02 0.23 0.20 0.06 0.02 -0.28 0.02 0.23 -0.20 -0.05 -0.08 0.03 0.05 -0.08 -0.03 0.14 -0.32 -0.17 0.18 -0.16 -0.07 -0.14 -0.32 0.17 -0.18 -0.16 0.07 0.10 0.00 0.08 0.00 -0.13 -0.08 0.00 0.13 -0.08 0.01 -0.13 -0.06 0.01 0.13 -0.06 -0.12 0.14 0.04 -0.12 -0.14 0.04 -0.08 -0.05 -0.13 0.01 -0.21 -0.11 -0.08 0.05 -0.13 0.01 0.21 -0.11 0.10 -0.30 -0.11 0.10 0.30 -0.11 -0.12 0.17 0.07 -0.23 0.33 0.09 -0.12 -0.17 0.07 -0.23 -0.33 0.09 0.00 0.13 0.00 -0.10 0.01 -0.05 0.10 0.01 0.05 -0.02 -0.16 -0.06 0.02 -0.16 0.06 -0.13 -0.01 0.04 0.13 -0.01 -0.04 -0.21 0.04 -0.04 -0.13 0.01 -0.05 0.21 0.04 0.04 0.13 0.01 0.05 0.13 -0.40 -0.13 -0.13 -0.40 0.13 -0.05 -0.12 0.06 -0.30 0.24 0.11 0.05 -0.12 -0.06 0.30 0.24 -0.11 0.00 0.00 0.00 0.12 0.03 -0.07 -0.12 0.03 0.07 0.21 -0.06 -0.04 -0.21 -0.06 0.04 0.15 0.03 0.03 -0.15 0.03 -0.03 0.12 0.04 -0.08 0.10 0.02 -0.07 -0.12 0.04 0.08 -0.10 0.02 0.07 0.37 -0.28 -0.11 -0.37 -0.28 0.11 0.23 -0.12 0.02 0.01 0.27 0.09 -0.23 -0.12 -0.02 -0.01 0.27 -0.09 0.13 0.00 -0.06 -0.02 -0.12 0.05 -0.02 0.12 0.05 -0.10 0.04 0.07 -0.10 -0.04 0.07 -0.03 0.02 -0.04 -0.03 -0.02 -0.04 0.02 -0.11 0.01 -0.04 -0.14 0.05 0.02 0.11 0.01 -0.04 0.14 0.05 -0.29 0.31 0.15 -0.29 -0.31 0.15 -0.18 0.26 -0.07 0.20 -0.24 -0.11 -0.18 -0.26 -0.07 0.20 0.24 -0.11 0.08 0.00 0.00 0.05 0.06 0.05 0.05 -0.06 0.04 -0.03 0.06 -0.12 -0.03 -0.06 -0.12 -0.12 -0.06 0.03 -0.12 0.06 0.03 0.02 -0.09 0.25 0.23 0.26 0.09 0.02 0.08 0.24 0.22 -0.25 0.09 -0.03 0.09 -0.11 -0.03 -0.09 -0.11 0.00 -0.08 0.27 -0.36 -0.18 0.01 0.00 0.07 0.26 -0.35 0.18 0.01 0.00 0.06 0.00 -0.06 -0.08 -0.03 0.06 -0.08 0.03 0.00 -0.06 0.12 0.00 -0.06 -0.12 0.08 0.05 -0.03 -0.09 0.06 0.03 -0.07 0.09 -0.24 -0.23 -0.28 -0.08 0.07 0.09 0.24 0.23 -0.29 0.08 -0.05 -0.02 0.13 0.05 -0.02 -0.13 -0.07 0.15 -0.25 0.35 0.10 -0.03 0.07 0.15 0.25 -0.36 0.10 0.03 0.00 0.10 0.00 0.09 -0.09 0.02 -0.09 -0.09 -0.02 0.05 -0.07 -0.05 -0.05 -0.07 0.05 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.07 -0.12 0.14 0.12 0.05 0.07 0.07 -0.12 -0.14 -0.12 0.05 -0.07 -0.09 0.22 0.03 0.09 0.22 -0.03 -0.14 0.42 0.20 0.05 -0.33 -0.08 0.14 0.42 -0.20 -0.05 -0.33 0.07 0.13 0.00 0.00 -0.11 0.10 -0.01 -0.11 -0.10 -0.01 -0.07 0.07 0.06 -0.07 -0.07 0.06 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.03 0.17 -0.16 -0.13 -0.08 -0.07 0.03 -0.17 -0.16 -0.13 0.08 -0.07 0.05 -0.20 -0.02 0.05 0.20 -0.02 0.12 -0.41 -0.20 -0.05 0.32 0.07 0.12 0.41 -0.20 -0.05 -0.32 0.07 0.06 0.00 0.01 -0.12 0.15 -0.03 -0.12 -0.15 -0.03 0.05 -0.11 -0.01 0.05 0.11 -0.01 0.01 0.02 0.01 0.01 -0.02 0.01 -0.20 0.09 0.08 -0.11 0.19 -0.01 -0.20 -0.10 0.08 -0.11 -0.19 -0.01 0.02 0.15 0.05 0.02 -0.15 0.05 -0.19 0.43 0.06 0.20 -0.22 -0.05 -0.19 -0.43 0.06 0.20 0.22 -0.05 0.00 0.09 0.00 0.14 -0.15 0.05 -0.14 -0.15 -0.05 -0.06 0.10 0.02 0.06 0.10 -0.02 -0.03 -0.02 -0.02 0.03 -0.02 0.02 0.13 0.01 -0.15 0.12 -0.29 0.00 -0.13 0.01 0.15 -0.12 -0.29 0.00 -0.07 -0.15 -0.04 0.07 -0.15 0.04 0.16 -0.40 -0.05 -0.21 0.19 0.04 -0.16 -0.40 0.05 0.21 0.19 -0.04 0.00 0.02 0.00 0.00 -0.05 -0.10 0.00 -0.05 0.09 -0.03 0.03 0.03 0.03 0.03 -0.03 -0.02 -0.01 0.03 0.02 -0.01 -0.03 0.08 -0.35 0.24 0.04 0.40 0.05 -0.08 -0.33 -0.23 -0.04 0.37 -0.05 0.17 0.02 0.02 -0.16 0.02 -0.02 -0.07 -0.13 -0.23 0.22 0.08 0.04 0.07 -0.12 0.22 -0.21 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               <property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000023106 0.000027626 -0.000003520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002151 0.000003706 -0.000001428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000019082 0.000024826 0.000004154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000012349 0.000012443 0.000003936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013273 0.000010284 -0.000002953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002621 -0.000013244 -0.000007914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000504 -0.000014864 -0.000007813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002512 -0.000015241 0.000008172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002637 -0.000014287 0.000006997</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.452497"
                        y3="0.654677"
                        z3="-0.068516"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.452394"
                        y3="0.655277"
                        z3="0.063136"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.705397"
                        y3="-0.007546"
                        z3="0.431568"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.705333"
                        y3="-0.011059"
                        z3="-0.431351"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.792385"
                        y3="-0.269317"
                        z3="-0.339078"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.791979"
                        y3="-0.266987"
                        z3="0.341739"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.159009"
                        y3="1.494187"
                        z3="0.587555"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.559272"
                        y3="1.012837"
                        z3="-1.105737"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.158854"
                        y3="1.489328"
                        z3="-0.59984"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.559107"
                        y3="1.021982"
                        z3="1.097374"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.705117"
                        y3="-0.296724"
                        z3="1.491932"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.705381"
                        y3="-0.30853"
                        z3="-1.489417"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.68409"
                        y3="-0.752662"
                        z3="0.074768"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.818346"
                        y3="-0.008513"
                        z3="-1.404342"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.683763"
                        y3="-0.75371"
                        z3="-0.067953"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.817553"
                        y3="0.002157"
                        z3="1.404937"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.1292</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:17SCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
