<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000193653</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.79499"
                        y3="-0.86534"
                        z3="1.19927"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.51301"
                        y3="1.46211"
                        z3="-0.10266"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.87094"
                        y3="0.51633"
                        z3="-1.29461"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.76047"
                        y3="0.38828"
                        z3="-0.96103"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.03419"
                        y3="0.91799"
                        z3="1.09325"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.1373"
                        y3="-1.33823"
                        z3="0.25686"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8626"
                        y3="-0.67601"
                        z3="0.6621"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7133"
                        y3="-1.68201"
                        z3="0.61251"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64232"
                        y3="0.4333"
                        z3="-0.37082"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.72265"
                        y3="-0.57796"
                        z3="-0.32958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.84507"
                        y3="0.31201"
                        z3="0.06835"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.91716"
                        y3="-0.19192"
                        z3="1.67897"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.90748"
                        y3="-2.54754"
                        z3="1.2778"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.59482"
                        y3="-2.10282"
                        z3="-0.40778"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.08651"
                        y3="-0.09252"
                        z3="-1.11805"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.08527"
                        y3="-1.52209"
                        z3="-0.7865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.93009"
                        y3="-0.71961"
                        z3="0.42324"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.29076"
                        y3="-2.19146"
                        z3="0.78565"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.43635"
                        y3="2.21525"
                        z3="-0.74944"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.5279"
                        y3="0.98384"
                        z3="-0.74772"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <formula concise="C 5 H 9 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.12279999999993</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/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3,7,9H,1-2,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,11,9,6,4,5,2,3,1/CRV:4.3,5.3,8.1,10.1/rA:20SOO1OO1NCCC3CC3HHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s1;s4s5s10;s7;s8;s8;s10;s10;s6;s6;s2;s4;/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-5644.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=000193653.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000193653</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">8 10 9 19 9 11 20 11 7 17 18 8 9 12 13 14 11 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.8128 1.8112 1.3742 0.9957 1.2064 1.3796 0.9946 1.2056 1.4925 1.0193 1.0155 1.5282 1.5317 1.1275 1.1088 1.11 1.4867 1.1234 1.1098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">8 9 11 7 7 17 6 6 6 8 8 9 1 1 1 7 7 13 2 2 3 1 1 1 11 11 15 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">10 19 20 17 18 18 8 9 12 9 12 12 7 13 14 13 14 14 3 7 7 11 15 16 15 16 16 5 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">102.968 113.0002 112.6474 110.5292 111.1301 107.9031 109.9628 105.1335 113.2054 110.2871 110.3825 107.7103 108.5824 107.6475 112.3031 111.265 111.0796 105.9186 120.2015 108.6322 131.1641 104.8169 111.7756 112.3271 110.8982 111.8877 105.288 120.161 109.5312 130.3076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">10 10 10 8 8 8 19 19 20 20 17 17 17 18 18 18 6 6 6 9 9 9 12 12 12 6 6 8 8 12 12 1 1 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 8 8 10 10 10 9 9 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">7 13 14 11 15 16 3 7 5 10 8 9 12 8 9 12 1 13 14 1 13 14 1 13 14 2 3 2 3 2 3 4 5 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">-104.8427 134.5946 18.3895 169.7665 49.5677 -68.5316 1.5491 -178.9289 -0.9013 179.251 171.2887 -70.0012 47.3096 51.511 170.2211 -72.4682 -176.8616 -58.5645 59.1737 67.6455 -174.0574 -56.3193 -51.2576 67.0394 -175.2224 74.8295 -105.7192 -166.6783 12.773 -46.1583 133.2929 168.525 -11.3024 -70.694 109.4786 46.5358 -133.2916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">96</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3916 NPrTT= 19563 LenC2= 3613 LenP2D= 12177.</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= 136 RedAO= T EigKep= 4.48D-03 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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 14 out of a maximum of 96</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="54">0.00065 0.00283 0.00414 0.00812 0.00939 0.01377 0.01954 0.02023 0.02035 0.03987 0.04269 0.04540 0.04770 0.05451 0.06297 0.06417 0.06841 0.07285 0.10975 0.11508 0.13992 0.14440 0.14749 0.16019 0.16081 0.16378 0.17117 0.19360 0.20810 0.22363 0.23350 0.24250 0.25019 0.25343 0.25889 0.26918 0.29284 0.29543 0.30779 0.31137 0.31731 0.32615 0.32703 0.32724 0.34201 0.43538 0.44848 0.46417 0.48424 0.48649 0.49115 0.50139 0.94205 1.01735</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.09263659D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00155613 0.00000112 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000084 0.00000045 0.00000045</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="86">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="86">3.58378 3.56734 2.64592 1.88131 2.35873 2.65653 1.88178 2.35741 2.79695 1.93634 1.93541 2.91261 2.89445 2.11073 2.08480 2.08103 2.85667 2.08654 2.08317 1.72392 1.91547 1.90217 1.98631 1.98190 1.97228 1.91326 1.87113 1.98746 1.94748 1.89094 1.85378 1.96456 1.84958 1.91038 1.90745 1.93394 1.89495 2.12643 1.92031 2.23636 1.92518 1.88738 1.92520 1.91954 1.90832 1.89796 2.13428 1.91256 2.23631 -1.87983 2.31934 0.27900 3.01872 0.91897 -1.15452 0.00750 -3.12062 -0.02152 3.11079 -3.00419 -0.88745 1.15765 0.98964 3.10638 -1.13170 -2.89248 -0.84244 1.24502 1.32064 -2.91250 -0.82504 -0.71412 1.33592 -2.85981 1.03780 -2.08924 3.13284 0.00580 -1.09311 2.06304 2.95754 -0.19403 -1.24533 1.88628 0.83755 -2.31402</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="86">0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00006 0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="86">0.00013 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 -0.00001 -0.00002 -0.00005 -0.00013 -0.00013 0.00014 0.00009 0.00006 0.00007 -0.00006 -0.00003 -0.00008 0.00006 0.00003 -0.00002 0.00014 -0.00010 -0.00002 -0.00006 0.00009 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00009 0.00000 -0.00002 0.00011 0.00001 0.00002 -0.00003 0.00018 0.00014 0.00001 -0.00088 -0.00088 -0.00097 0.00006 0.00007 -0.00002 0.00004 -0.00040 -0.00049 -0.00051 -0.00072 -0.00081 -0.00083 -0.00040 -0.00025 -0.00020 -0.00032 -0.00018 -0.00012 -0.00035 -0.00021 -0.00015 0.00064 0.00065 0.00065 0.00066 0.00069 0.00070 -0.00007 0.00000 -0.00006 0.00001 0.00006 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="86">-0.00003 0.00005 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00021 0.00005 0.00003 -0.00008 -0.00010 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00007 -0.00024 -0.00027 -0.00009 -0.00012 -0.00011 -0.00006 0.00020 -0.00006 0.00017 0.00000 -0.00019 0.00011 0.00002 0.00005 0.00001 -0.00008 0.00001 0.00007 -0.00011 -0.00005 -0.00004 0.00021 0.00013 -0.00013 -0.00002 0.00004 -0.00002 0.00056 0.00066 0.00070 -0.00106 -0.00122 -0.00100 0.00011 0.00005 -0.00002 0.00004 -0.00006 0.00004 0.00015 0.00056 0.00067 0.00077 0.00027 0.00004 0.00009 0.00036 0.00013 0.00019 0.00007 -0.00016 -0.00010 0.00064 0.00058 0.00053 0.00047 0.00067 0.00061 -0.00022 -0.00015 -0.00022 -0.00016 -0.00018 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="86">0.00011 0.00010 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 0.00026 0.00003 0.00001 -0.00010 -0.00012 -0.00002 -0.00001 -0.00003 -0.00011 0.00000 -0.00001 -0.00007 -0.00011 -0.00006 -0.00010 -0.00017 -0.00003 -0.00006 -0.00017 -0.00009 0.00012 0.00000 0.00020 -0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00010 -0.00008 0.00002 0.00006 -0.00013 -0.00004 -0.00013 0.00021 0.00011 -0.00003 -0.00001 0.00006 -0.00004 0.00075 0.00080 0.00071 -0.00194 -0.00210 -0.00197 0.00017 0.00012 -0.00004 0.00008 -0.00046 -0.00045 -0.00036 -0.00016 -0.00014 -0.00006 -0.00013 -0.00021 -0.00011 0.00004 -0.00004 0.00006 -0.00028 -0.00036 -0.00025 0.00128 0.00123 0.00118 0.00113 0.00137 0.00132 -0.00029 -0.00015 -0.00028 -0.00015 -0.00012 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="86">3.58389 3.56744 2.64589 1.88131 2.35878 2.65654 1.88178 2.35741 2.79721 1.93637 1.93542 2.91251 2.89434 2.11071 2.08480 2.08100 2.85656 2.08654 2.08316 1.72385 1.91537 1.90211 1.98621 1.98173 1.97226 1.91320 1.87096 1.98737 1.94760 1.89095 1.85398 1.96454 1.84952 1.91038 1.90744 1.93393 1.89505 2.12635 1.92033 2.23642 1.92504 1.88735 1.92507 1.91975 1.90844 1.89793 2.13426 1.91261 2.23626 -1.87908 2.32014 0.27971 3.01678 0.91687 -1.15650 0.00767 -3.12049 -0.02156 3.11088 -3.00465 -0.88790 1.15729 0.98948 3.10624 -1.13176 -2.89261 -0.84265 1.24492 1.32068 -2.91255 -0.82498 -0.71440 1.33556 -2.86006 1.03908 -2.08800 3.13402 0.00693 -1.09174 2.06436 2.95726 -0.19418 -1.24562 1.88613 0.83744 -2.31400</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">0.000064 0.000015 0.004762 0.001556</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">-9.348349e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">8 10 9 19 9 11 20 11 7 17 18 8 9 12 13 14 11 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.8965 1.8878 1.4002 0.9955 1.2482 1.4058 0.9958 1.2475 1.4801 1.0247 1.0242 1.5413 1.5317 1.1169 1.1032 1.1012 1.5117 1.1041 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">8 9 11 7 7 17 6 6 6 8 8 9 1 1 1 7 7 13 2 2 3 1 1 1 11 11 15 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">10 19 20 17 18 18 8 9 12 9 12 12 7 13 14 13 14 14 3 7 7 11 15 16 15 16 16 5 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">98.7734 109.7486 108.9861 113.8074 113.5547 113.0036 109.6217 107.2078 113.873 111.5824 108.3431 106.2138 112.5613 105.9729 109.4565 109.2886 110.8069 108.5728 121.8354 110.0254 128.1339 110.3045 108.1392 110.3056 109.9816 109.3389 108.7451 122.2851 109.5814 128.131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="36">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">10 10 10 8 8 8 19 19 20 20 17 17 17 18 18 18 6 6 6 9 9 9 12 12 12 6 6 8 8 12 12 1 1 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">8 8 8 10 10 10 9 9 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">7 13 14 11 15 16 3 7 5 10 8 9 12 8 9 12 1 13 14 1 13 14 1 13 14 2 3 2 3 2 3 4 5 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-107.7062 132.8884 15.9855 172.9599 52.6532 -66.1494 0.4299 -178.7981 -1.2327 178.2354 -172.1274 -50.847 66.3287 56.7022 177.9826 -64.8417 -165.7268 -48.2681 71.3347 75.6672 -166.874 -47.2713 -40.9163 76.5425 -163.8548 59.4616 -119.7045 179.4986 0.3325 -62.6305 118.2034 169.4548 -11.1169 -71.3524 108.076 47.9882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.794987"
                                 y3="-0.865343"
                                 z3="1.199269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.513011"
                                 y3="1.462114"
                                 z3="-0.102656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.870941"
                                 y3="0.516327"
                                 z3="-1.294607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.760466"
                                 y3="0.388276"
                                 z3="-0.96103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.034192"
                                 y3="0.917985"
                                 z3="1.093253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.137298"
                                 y3="-1.338232"
                                 z3="0.256856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.862597"
                                 y3="-0.676006"
                                 z3="0.6621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.713297"
                                 y3="-1.682009"
                                 z3="0.612506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.642318"
                                 y3="0.433303"
                                 z3="-0.37082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.722653"
                                 y3="-0.577959"
                                 z3="-0.329583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.845065"
                                 y3="0.312007"
                                 z3="0.068348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.917161"
                                 y3="-0.191922"
                                 z3="1.678969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.907478"
                                 y3="-2.547538"
                                 z3="1.277797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.594823"
                                 y3="-2.102818"
                                 z3="-0.407775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.086506"
                                 y3="-0.092516"
                                 z3="-1.118052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.085266"
                                 y3="-1.522087"
                                 z3="-0.786502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.930094"
                                 y3="-0.719614"
                                 z3="0.423237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.290761"
                                 y3="-2.19146"
                                 z3="0.785651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.436354"
                                 y3="2.21525"
                                 z3="-0.749441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.527896"
                                 y3="0.983844"
                                 z3="-0.747719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.12279999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3,7,9H,1-2,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,11,9,6,4,5,2,3,1/CRV:4.3,5.3,8.1,10.1/rA:20SOO1OO1NCCC3CC3HHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s1;s4s5s10;s7;s8;s8;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 4.249108 0.000000 3.302082 2.238672 0.000000 3.877179 6.422340 4.645170 0.000000 2.864531 5.700679 4.594918 2.242352 0.000000 4.071195 2.891526 3.314031 7.214099 6.623999 0.000000 2.717932 2.362085 2.496746 5.948620 5.167712 1.492524 0.000000 1.812775 3.692687 2.914552 5.174616 4.586367 2.473954 1.528199 0.000000 3.176809 1.374216 1.206357 5.435113 4.924243 2.401516 1.531670 2.510887 0.000000 1.811227 4.706829 2.975813 2.342011 2.445904 4.953892 3.721165 2.835544 3.513884 0.000000 2.620678 5.482788 3.963344 1.379636 1.205574 6.208663 4.846730 4.115112 4.510453 1.486673 0.000000 2.835376 2.503010 3.230843 6.288217 5.107921 2.196626 1.127536 2.192485 2.160574 4.175111 5.052409 0.000000 2.394647 4.534390 4.000733 5.951559 5.251730 2.734381 2.189513 1.108810 3.484730 3.657937 4.870456 2.594094 0.000000 2.458761 4.059715 2.778963 5.047790 4.954602 2.736879 2.188076 1.109995 2.744180 2.775248 4.229764 3.123236 1.771068 0.000000 2.460126 4.050238 2.057537 2.721374 3.115199 4.613318 3.493796 2.959833 2.877729 1.123397 2.159563 4.105511 3.967770 2.715267 0.000000 2.457523 5.524242 3.626632 2.546810 3.223025 5.328937 4.289513 3.132851 4.229802 1.109793 2.161473 4.885418 3.777486 2.768314 1.775139 0.000000 4.790600 2.654171 3.719806 7.892296 7.185536 1.019263 2.081706 3.363006 2.682101 5.704415 6.862432 2.430478 3.634252 3.705114 5.285367 6.188052 0.000000 4.315438 3.839608 4.185106 7.708809 7.054665 1.015467 2.086029 2.633029 3.308197 5.383442 6.665601 2.585139 2.459479 2.949611 5.214414 5.641045 1.645120 0.000000 4.871251 0.995701 2.373618 6.463991 5.916527 3.759148 3.268181 4.473528 1.987255 5.027488 5.673138 3.458499 5.397342 4.706770 4.227553 5.866354 3.495692 4.744008 0.000000 4.598355 7.086552 5.446568 0.994561 2.371638 8.071952 6.751377 6.035486 6.206182 3.237816 1.987272 6.986415 6.790925 5.990434 3.624757 3.499662 8.706923 8.577014 7.072280 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7556224 0.5039847 0.4480024</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-13.99465 -10.04744 -10.03955 -9.96264 -9.93269 -9.93125 -7.68248 -5.70617 -5.70028 -5.69065 -1.04827 -1.03651 -0.96076 -0.94859 -0.83484 -0.76239 -0.70570 -0.65172 -0.60196 -0.55156 -0.52412 -0.47597 -0.46614 -0.44862 -0.44721 -0.43566 -0.41988 -0.40882 -0.39456 -0.37931 -0.36412 -0.35288 -0.34680 -0.34026 -0.32869 -0.29039 -0.27995 -0.27660 -0.25306 -0.23709 -0.20283 -0.19284</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.05586 -0.04053 0.01454 0.02373 0.03504 0.05550 0.08768 0.09020 0.11591 0.12018 0.13294 0.14573 0.15963 0.16441 0.17982 0.18608 0.19599 0.20614 0.22355 0.24099 0.24196 0.27154 0.27912 0.29223 0.31863 0.34898 0.35620 0.36942 0.38339 0.38868 0.40790 0.41941 0.45484 0.48141 0.48462 0.50997 0.51567 0.53288 0.55068 0.59533 0.59981 0.60860 0.63229 0.64530 0.65407 0.66675 0.68862 0.73321 0.74247 0.76292 0.79091 0.81496 0.81768 0.83459 0.86655 0.90072 0.90814 0.92634 0.93900 0.95491 0.97430 0.98920 1.03832 1.06805 1.09926 1.16213 1.21582 1.26916 1.29770 1.41764 1.54560 1.58237 1.66571 1.71746 5.15932 5.17170 5.28985 7.43026 22.37575 22.38188 22.54192 22.59823 22.64154 31.46262 41.44237 41.45598 41.52056 41.53566 191.67790</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="136">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            delimiter="|"
                            dictRef="x:label"
                            size="136">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">0.74103 1.22737 0.97736 1.00840 1.07451 0.85807 1.79391 1.80786 1.79508 0.21153 0.20920 0.21168 0.64388 0.82401 0.65552 0.44211 0.78468 0.48469 1.13230 0.85944 0.94987 0.87768 1.21457 1.04052 1.21310 0.44009 0.25497 0.43781 1.13243 0.85925 0.97154 0.83370 1.09190 1.25348 1.07441 0.31000 0.43210 0.25972 1.13231 0.85944 0.95081 0.87542 1.05852 1.21083 1.19613 0.27424 0.44686 0.41592 1.13247 0.85921 0.97687 0.82769 1.23106 1.06846 1.10895 0.41126 0.32070 0.25838 1.15940 0.83100 0.84181 0.80862 0.90584 0.95623 1.19509 0.17163 0.17607 0.52895 1.17440 0.81408 0.73588 0.57016 0.81722 0.86088 0.90599 0.02239 0.08053 0.17413 1.17424 0.81421 0.71224 0.80043 0.83536 0.89473 0.95417 0.11709 0.18616 0.27284 1.17464 0.81390 0.81620 0.19679 0.76543 0.83434 0.84482 0.09930 0.08859 0.11388 1.17416 0.81416 0.71448 0.82182 0.89279 0.93304 0.89336 0.15084 0.24552 0.13512 1.17459 0.81400 0.81169 0.16978 0.84100 0.81069 0.81763 0.09309 0.13465 0.09098 0.50363 0.23754 0.50822 0.21907 0.50160 0.21263 0.48329 0.16867 0.50078 0.20510 0.50417 0.20926 0.50819 0.21712 0.46961 0.15042 0.47134 0.15093</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2207 -0.4594 -0.5248</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3277</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.1390 -64.0168 -79.1550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9846 -9.8092 -7.0617</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6313 3.7534 -11.3848 0.9846 -9.8092 -7.0617</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.5906 53.8477 -38.7232 -24.3736 31.1352 -18.0844 -29.5442 13.4508 -19.5108 10.8005</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1771.1187 -445.2226 -391.3759 26.9303 -102.3883 -97.5983 47.7154 -6.4680 79.4141 -393.7632 -469.1296 -142.6579 -63.8917 -19.5952 -33.5079</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="0.854887"
                                 y3="-0.88949"
                                 z3="1.334647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.928669"
                                 y3="1.342238"
                                 z3="-0.227142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.915306"
                                 y3="0.711951"
                                 z3="-1.181731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.905787"
                                 y3="0.287517"
                                 z3="-1.066289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.414289"
                                 y3="0.763272"
                                 z3="1.155852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.169328"
                                 y3="-1.384798"
                                 z3="0.357995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.920908"
                                 y3="-0.650102"
                                 z3="0.661822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.717861"
                                 y3="-1.607661"
                                 z3="0.555395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.815985"
                                 y3="0.500364"
                                 z3="-0.343889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.818748"
                                 y3="-0.52399"
                                 z3="-0.246806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.086649"
                                 y3="0.233721"
                                 z3="0.074903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.90791"
                                 y3="-0.180613"
                                 z3="1.675225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.938157"
                                 y3="-2.53311"
                                 z3="1.114083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.51931"
                                 y3="-1.871075"
                                 z3="-0.495274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.175377"
                                 y3="0.081148"
                                 z3="-0.909398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.07587"
                                 y3="-1.463053"
                                 z3="-0.763775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.995776"
                                 y3="-0.783486"
                                 z3="0.284869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.320127"
                                 y3="-2.201134"
                                 z3="0.95782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.865928"
                                 y3="2.077321"
                                 z3="-0.895593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.724556"
                                 y3="0.812581"
                                 z3="-0.852913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.12279999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3,7,9H,1-2,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,11,9,6,4,5,2,3,1/CRV:4.3,5.3,8.1,10.1/rA:20SOO1OO1NCCC3CC3HHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s1;s4s5s10;s7;s8;s8;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 4.662091 0.000000 3.468480 2.315627 0.000000 4.056824 6.966088 4.841116 0.000000 3.051905 6.517745 4.920602 2.325042 0.000000 4.170550 2.799469 3.442052 7.408270 6.970997 0.000000 2.866188 2.403177 2.503021 6.149460 5.541301 1.480082 0.000000 1.896454 3.768547 2.904685 5.253539 4.801722 2.469479 1.541288 0.000000 3.447134 1.400160 1.248187 5.771121 5.447395 2.424462 1.531678 2.541331 0.000000 1.887753 5.101094 3.142720 2.384497 2.483998 5.097811 3.850524 2.872674 3.777567 0.000000 2.798092 6.124058 4.221786 1.405773 1.247487 6.468152 5.118714 4.253922 4.927707 1.511686 0.000000 2.872551 2.641974 3.153432 6.444696 5.430145 2.185482 1.116949 2.169494 2.132839 4.207148 5.261019 0.000000 2.442365 4.558437 3.975136 6.014462 5.460006 2.620766 2.171649 1.103231 3.478251 3.672753 4.993427 2.605676 0.000000 2.490088 4.025206 2.701862 4.956517 5.013901 2.826150 2.189549 1.101233 2.707029 2.709777 4.214049 3.081710 1.789904 0.000000 2.465885 4.347300 2.200690 2.742688 3.121422 4.757284 3.548301 2.929513 3.073075 1.104149 2.155246 4.031806 3.923755 2.618137 0.000000 2.494624 5.762209 3.721891 2.550413 3.229993 5.364382 4.320585 3.092904 4.379252 1.102365 2.145716 4.843953 3.708873 2.640746 1.793503 0.000000 4.964092 2.433018 3.725123 8.087482 7.619720 1.024666 2.113046 3.390749 2.606741 5.844545 7.158180 2.579870 3.619090 3.725223 5.377239 6.198900 0.000000 4.392397 3.756709 4.341303 7.905962 7.360658 1.024176 2.109770 2.699249 3.354845 5.538229 6.910487 2.567398 2.410063 3.172538 5.376326 5.711868 1.708535 0.000000 5.255512 0.995545 2.398132 7.006330 6.736192 3.694564 3.279854 4.505403 1.973209 5.397586 6.306655 3.553191 5.386203 4.610500 4.507444 6.080543 3.294581 4.684722 0.000000 4.759916 7.697011 5.650336 0.995794 2.398826 8.283005 6.971087 6.120523 6.567744 3.255381 1.969431 7.167114 6.865060 5.901530 3.624204 3.493135 8.937906 8.779417 7.695248 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7333562 0.4486375 0.3977471</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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3916 NPrTT= 19563 LenC2= 3569 LenP2D= 11971.</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= 136 RedAO= T EigKep= 4.67D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20.</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">-948.594565702906</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.540210960509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054354742397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.806698875396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266487914886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.757107594906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049591280489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.874898884767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117791289861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892174862546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017275977778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892473354371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298491826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892546728766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073374394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892557575907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010847141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892641087533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083511627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892641253348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892641301782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892641358960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892641372841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892641373508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892641373540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892641373530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.892641373529</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">-948.892641374</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.461388642192e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.712281843647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.080748203650e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44759904.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75710 IEndB=       75710 NGot=   402653184 MDV=   359178889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   359178889 LenY=   359159952</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=   9316 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.73705538e-01 -1.80725034e-01 -2.06464962e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006826438 0.000612791 0.033410028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021908985 0.015951952 0.010750267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044284741 -0.006733307 -0.052218098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013452694 -0.004153815 -0.026783578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001585251 0.031651338 0.062662305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002637816 0.005589323 0.002483546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008818405 -0.004689197 -0.002603717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015879175 -0.016040797 -0.008974549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029738137 0.002326362 0.044455285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005273255 -0.004893187 -0.026702370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010423162 -0.017586239 -0.048506654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003221777 -0.003827118 -0.008096132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001584225 0.003747512 0.000086689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000321949 0.004911472 0.002708984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005330878 -0.001568720 0.010504343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003008322 0.004149719 0.003962869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007229760 0.007406981 -0.003684169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000906880 -0.013111458 0.003734029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002261092 -0.003802777 -0.000730714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003185159 0.000059165 0.003541637</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062662305</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018442485</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911118769754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911146817192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028047437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911146036506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000780686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911147137439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001100933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911147189620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911147211203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911147211606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911147211659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911147211687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-948.911147212</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.454392223757e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.664798297445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.057434711510e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44759904.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75710 IEndB=       75710 NGot=   402653184 MDV=   359178889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   359178889 LenY=   359159952</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=   9316 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="136">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-88.082421 -18.829203 -18.812644 -18.787819 -18.771162 -13.994620 -10.055740 -10.044511 -9.967074 -9.936212 -9.935450 -7.682826 -5.706532 -5.701732 -5.691121 -1.036451 -1.019366 -0.956394 -0.940316 -0.830433 -0.741473 -0.697038 -0.649746 -0.600003 -0.547691 -0.524564 -0.479159 -0.456205 -0.450424 -0.444820 -0.431324 -0.418793 -0.410488 -0.390974 -0.378591 -0.359717 -0.353125 -0.350262 -0.344132 -0.330584 -0.295390 -0.279265 -0.277946 -0.255594 -0.236781 -0.198174 -0.193354 -0.072056 -0.053320 -0.003581 0.009141 0.022968 0.050248 0.078431 0.088170 0.110949 0.113616 0.127407 0.138920 0.146096 0.165917 0.174620 0.186524 0.195079 0.200501 0.221013 0.231695 0.235990 0.269801 0.279286 0.288218 0.313702 0.342926 0.344408 0.363899 0.374420 0.380409 0.400264 0.404136 0.438615 0.468022 0.472189 0.481142 0.488806 0.509018 0.543838 0.576389 0.591281 0.602069 0.627752 0.634385 0.639659 0.665788 0.684284 0.727589 0.732527 0.760082 0.780466 0.785929 0.812825 0.838577 0.847904 0.881654 0.886282 0.919128 0.921711 0.955057 0.964246 0.990851 1.027896 1.077283 1.113209 1.150174 1.210207 1.259927 1.281174 1.399565 1.543499 1.569888 1.651559 1.692736 5.151394 5.159413 5.258933 7.398746 22.359047 22.368075 22.534783 22.593676 22.632592 31.453975 41.431287 41.444726 41.510901 41.517403 191.634421</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">121.096364 29.116051 29.116349 29.116868 29.117222 22.049525 15.957597 15.958173 15.959029 15.954771 15.956941 18.393533 17.453348 17.460937 17.474638 2.512612 2.512064 2.859123 2.857393 1.756539 1.739282 1.628633 1.821499 1.971605 1.867234 1.884400 1.259034 1.545153 1.844790 1.628011 1.316243 1.818765 2.251598 1.707007 1.611961 1.453597 1.915087 1.639578 2.153776 1.892653 2.408726 2.161945 2.079473 2.418188 2.454878 1.674159 1.893257 2.303902 2.301730 1.900959 2.148286 1.663391 1.665305 1.363769 1.472438 1.783895 1.775474 1.275442 1.915687 2.179767 1.602122 1.639161 1.621163 1.563440 1.711128 1.276086 2.016000 1.559539 1.363962 1.352997 1.503457 1.576761 1.557477 1.807832 1.830532 2.124501 2.073802 2.013768 2.211641 1.915328 2.292351 3.009775 2.378059 3.405295 2.410126 2.314107 2.605648 2.603309 2.547254 2.525904 2.447888 2.426148 2.510562 2.371948 2.529800 2.605500 2.748874 2.815667 2.709749 2.924172 2.864481 2.847705 2.959736 2.917479 3.045320 2.833806 2.852257 3.022822 2.869891 2.859606 2.733884 2.758130 2.702925 2.687017 3.203981 2.879267 3.219454 4.833319 4.850514 5.146808 5.204787 13.880711 13.846333 13.872224 29.710427 57.406797 57.404979 57.403521 57.384436 57.382994 80.072984 105.855361 105.854660 105.844095 105.842059 495.170156</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.454392223757D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1149S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-22T07:17:08.000+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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O O N C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.249072 -0.420340 -0.218545 -0.420487 -0.195050 -0.574635 -0.155664 -0.761481 0.252110 -0.775294 0.241900 0.258831 0.272712 0.285769 0.348033 0.294125 0.286570 0.274684 0.379964 0.377726</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="42">-13.99462 -10.05574 -10.04451 -9.96707 -9.93621 -9.93545 -7.68283 -5.70653 -5.70173 -5.69112 -1.03645 -1.01937 -0.95639 -0.94032 -0.83043 -0.74147 -0.69704 -0.64975 -0.60000 -0.54769 -0.52456 -0.47916 -0.45620 -0.45042 -0.44482 -0.43132 -0.41879 -0.41049 -0.39097 -0.37859 -0.35972 -0.35313 -0.35026 -0.34413 -0.33058 -0.29539 -0.27927 -0.27795 -0.25559 -0.23678 -0.19817 -0.19335</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.07206 -0.05332 -0.00358 0.00914 0.02297 0.05025 0.07843 0.08817 0.11095 0.11362 0.12741 0.13892 0.14610 0.16592 0.17462 0.18652 0.19508 0.20050 0.22101 0.23169 0.23599 0.26980 0.27929 0.28822 0.31370 0.34293 0.34441 0.36390 0.37442 0.38041 0.40026 0.40414 0.43861 0.46802 0.47219 0.48114 0.48881 0.50902 0.54384 0.57639 0.59128 0.60207 0.62775 0.63438 0.63966 0.66579 0.68428 0.72759 0.73253 0.76008 0.78047 0.78593 0.81283 0.83858 0.84790 0.88165 0.88628 0.91913 0.92171 0.95506 0.96425 0.99085 1.02790 1.07728 1.11321 1.15017 1.21021 1.25993 1.28117 1.39956 1.54350 1.56989 1.65156 1.69274 5.15139 5.15941 5.25893 7.39875 22.35905 22.36808 22.53478 22.59368 22.63259 31.45397 41.43129 41.44473 41.51090 41.51740 191.63442</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="136">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-88.08242 -18.82920 -18.81264 -18.78782 -18.77116 -13.99462 -10.05574 -10.04451 -9.96707 -9.93621 -9.93545 -7.68283 -5.70653 -5.70173 -5.69112 -1.03645 -1.01937 -0.95639 -0.94032 -0.83043 -0.74147 -0.69704 -0.64975 -0.60000 -0.54769 -0.52456 -0.47916 -0.45620 -0.45042 -0.44482 -0.43132 -0.41879 -0.41049 -0.39097 -0.37859 -0.35972 -0.35313 -0.35026 -0.34413 -0.33058 -0.29539 -0.27927 -0.27795 -0.25559 -0.23678 -0.19817 -0.19335 -0.07206 -0.05332 -0.00358 0.00914 0.02297 0.05025 0.07843 0.08817 0.11095 0.11362 0.12741 0.13892 0.14610 0.16592 0.17462 0.18652 0.19508 0.20050 0.22101 0.23169 0.23599 0.26980 0.27929 0.28822 0.31370 0.34293 0.34441 0.36390 0.37442 0.38041 0.40026 0.40414 0.43861 0.46802 0.47219 0.48114 0.48881 0.50902 0.54384 0.57639 0.59128 0.60207 0.62775 0.63438 0.63966 0.66579 0.68428 0.72759 0.73253 0.76008 0.78047 0.78593 0.81283 0.83858 0.84790 0.88165 0.88628 0.91913 0.92171 0.95506 0.96425 0.99085 1.02790 1.07728 1.11321 1.15017 1.21021 1.25993 1.28117 1.39956 1.54350 1.56989 1.65156 1.69274 5.15139 5.15941 5.25893 7.39875 22.35905 22.36808 22.53478 22.59368 22.63259 31.45397 41.43129 41.44473 41.51090 41.51740 191.63442</array>
                        <matrix cols="136"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="136">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="136">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="136">0.74107 1.22732 0.97813 1.00831 1.07750 0.87791 1.79186 1.80904 1.79343 0.21217 0.20945 0.21229 0.61218 0.83325 0.62842 0.44736 0.84622 0.49774 1.13236 0.85938 0.95294 0.89184 1.16388 1.08104 1.20235 0.39830 0.30987 0.43313 1.13253 0.85917 0.97549 0.85653 1.10436 1.21425 1.06149 0.31258 0.42276 0.29980 1.13238 0.85937 0.95543 0.88988 1.05757 1.22201 1.16099 0.27914 0.46352 0.39799 1.13256 0.85914 0.98053 0.85042 1.23108 1.04830 1.09054 0.41310 0.34655 0.26952 1.15929 0.83121 0.82816 0.79384 0.91322 0.97753 1.18934 0.18888 0.22603 0.51355 1.17438 0.81412 0.73674 0.55418 0.82487 0.85008 0.91562 0.00351 0.06212 0.16447 1.17434 0.81419 0.71584 0.79551 0.81093 0.88907 0.93966 0.11885 0.20233 0.24015 1.17473 0.81392 0.81725 0.22729 0.76812 0.82383 0.81310 0.07477 0.11653 0.13130 1.17424 0.81416 0.71514 0.82192 0.87568 0.94004 0.86585 0.13402 0.23860 0.15274 1.17470 0.81400 0.81211 0.21322 0.84634 0.76862 0.80199 0.10326 0.14943 0.07222 0.50826 0.23810 0.51050 0.22799 0.50629 0.21237 0.49314 0.16048 0.50394 0.21119 0.49493 0.19983 0.50042 0.21871 0.47040 0.14501 0.47247 0.14719</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O O N C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.196361 -0.425078 -0.238947 -0.418269 -0.221723 -0.621046 -0.100092 -0.700878 0.239162 -0.732392 0.244116 0.253641 0.261508 0.281339 0.346371 0.284874 0.305240 0.280874 0.384597 0.380341</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.12897279e+00 -1.24915711e-01 -4.38784524e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8696 -0.3175 -1.1153</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0950</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.7139 -65.8555 -78.8428</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1023 -9.7332 -6.3350</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4235 2.2819 -10.7054 -0.1023 -9.7332 -6.3350</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.8715 56.3751 -47.4188 -27.8583 31.3679 -37.0962 -36.2770 14.7552 -19.4634 11.5655</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2039.5372 -438.8546 -418.3955 26.9681 -136.9580 -79.6711 62.8107 -17.5897 92.1022 -440.8623 -527.5933 -141.2200 -71.5397 -22.8285 -24.8784</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">-948.9111472</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.549E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.488E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.2626749,1.6965157,-7.9591906,-0.0760267,-7.2363768,-4.7098947</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H9N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1289728 -0.1249157 -0.4387845</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="0.85488728"
                        y3="-0.88948995"
                        z3="1.33464655">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017584 -0.000001479 0.000050426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019860 -0.000001278 0.000002302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006834 0.000010312 -0.000015020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005408 -0.000008302 -0.000010138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014948 -0.000012212 -0.000014066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000053123 -0.000050165 -0.000032453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000083383 0.000066596 0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000040455 0.000004212 -0.000015899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000033705 -0.000035768 0.000004776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000059888 0.000048104 -0.000035044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022105 0.000008159 0.000017709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005619 -0.000008811 0.000013477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005286 0.000004868 0.000013483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006030 0.000003585 0.000010060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013299 -0.000021487 -0.000007405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015201 -0.000004565 -0.000000406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002613 0.000013241 0.000003490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009189 0.000003184 0.000019108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000569 -0.000010058 -0.000001543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012141 -0.000008137 -0.000003198</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-2.92866892"
                        y3="1.34223824"
                        z3="-0.22714234"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.91530632"
                        y3="0.71195111"
                        z3="-1.18173112"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.90578664"
                        y3="0.28751699"
                        z3="-1.06628864"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.4142893"
                        y3="0.76327161"
                        z3="1.15585223"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.16932789"
                        y3="-1.38479785"
                        z3="0.35799468"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.92090764"
                        y3="-0.65010196"
                        z3="0.66182243"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.71786075"
                        y3="-1.60766147"
                        z3="0.55539512"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.81598501"
                        y3="0.50036425"
                        z3="-0.34388889"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.81874816"
                        y3="-0.52398964"
                        z3="-0.24680647"/>
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                        x3="3.08664857"
                        y3="0.23372139"
                        z3="0.07490252"/>
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                        id="a12"
                        x3="-1.90791012"
                        y3="-0.18061252"
                        z3="1.67522497"/>
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                        x3="-0.93815735"
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                        z3="1.11408349"/>
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                        z3="-0.4952741"/>
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                        x3="1.17537749"
                        y3="0.0811482"
                        z3="-0.90939836"/>
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                        id="a16"
                        x3="2.07587028"
                        y3="-1.46305348"
                        z3="-0.7637749"/>
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                        x3="-3.99577614"
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                        x3="-3.32012684"
                        y3="-2.20113428"
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                        id="a19"
                        x3="-2.86592832"
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                        z3="-0.89559289"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.72455599"
                        y3="0.81258095"
                        z3="-0.85291262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.12279999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3,7,9H,1-2,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,11,9,6,4,5,2,3,1/CRV:4.3,5.3,8.1,10.1/rA:20SOO1OO1NCCC3CC3HHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s1;s4s5s10;s7;s8;s8;s10;s10;s6;s6;s2;s4;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000193653</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Oct-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H9NO4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.85489"
                        y3="-0.88949"
                        z3="1.33465"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.92867"
                        y3="1.34224"
                        z3="-0.22714"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.91531"
                        y3="0.71195"
                        z3="-1.18173"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.90579"
                        y3="0.28752"
                        z3="-1.06629"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.41429"
                        y3="0.76327"
                        z3="1.15585"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.16933"
                        y3="-1.3848"
                        z3="0.3580"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.92091"
                        y3="-0.6501"
                        z3="0.66182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.71786"
                        y3="-1.60766"
                        z3="0.5554"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.81599"
                        y3="0.50036"
                        z3="-0.34389"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.81875"
                        y3="-0.52399"
                        z3="-0.24681"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.08665"
                        y3="0.23372"
                        z3="0.0749"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.90791"
                        y3="-0.18061"
                        z3="1.67523"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.93816"
                        y3="-2.53311"
                        z3="1.11408"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.51931"
                        y3="-1.87108"
                        z3="-0.49527"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.17538"
                        y3="0.08115"
                        z3="-0.9094"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.07587"
                        y3="-1.46305"
                        z3="-0.76378"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.99578"
                        y3="-0.78349"
                        z3="0.28487"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.32013"
                        y3="-2.20113"
                        z3="0.95782"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.86593"
                        y3="2.07732"
                        z3="-0.89559"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.72456"
                        y3="0.81258"
                        z3="-0.85291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <formula concise="C 5 H 9 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.12279999999993</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/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3,7,9H,1-2,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,11,9,6,4,5,2,3,1/CRV:4.3,5.3,8.1,10.1/rA:20SOO1OO1NCCC3CC3HHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s1;s4s5s10;s7;s8;s8;s10;s10;s6;s6;s2;s4;/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-6358.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=000193653-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000193653</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000150 0.000046 0.067305 0.021813</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">-5.936397e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">713.0132163728</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="0.854887"
                                 y3="-0.88949"
                                 z3="1.334647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.928669"
                                 y3="1.342238"
                                 z3="-0.227142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.915306"
                                 y3="0.711951"
                                 z3="-1.181731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.905787"
                                 y3="0.287517"
                                 z3="-1.066289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.414289"
                                 y3="0.763272"
                                 z3="1.155852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.169328"
                                 y3="-1.384798"
                                 z3="0.357995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.920908"
                                 y3="-0.650102"
                                 z3="0.661822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.717861"
                                 y3="-1.607661"
                                 z3="0.555395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.815985"
                                 y3="0.500364"
                                 z3="-0.343889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.818748"
                                 y3="-0.52399"
                                 z3="-0.246806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.086649"
                                 y3="0.233721"
                                 z3="0.074903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.90791"
                                 y3="-0.180613"
                                 z3="1.675225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.938157"
                                 y3="-2.53311"
                                 z3="1.114083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.51931"
                                 y3="-1.871075"
                                 z3="-0.495274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.175377"
                                 y3="0.081148"
                                 z3="-0.909398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.07587"
                                 y3="-1.463053"
                                 z3="-0.763775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.995776"
                                 y3="-0.783486"
                                 z3="0.284869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.320127"
                                 y3="-2.201134"
                                 z3="0.95782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.865928"
                                 y3="2.077321"
                                 z3="-0.895593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.724556"
                                 y3="0.812581"
                                 z3="-0.852913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.12279999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3,7,9H,1-2,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,11,9,6,4,5,2,3,1/CRV:4.3,5.3,8.1,10.1/rA:20SOO1OO1NCCC3CC3HHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s1;s4s5s10;s7;s8;s8;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 4.662091 0.000000 3.468480 2.315628 0.000000 4.056825 6.966089 4.841116 0.000000 3.051906 6.517744 4.920602 2.325043 0.000000 4.170550 2.799469 3.442053 7.408271 6.970997 0.000000 2.866189 2.403177 2.503020 6.149461 5.541301 1.480082 0.000000 1.896454 3.768546 2.904684 5.253540 4.801722 2.469479 1.541288 0.000000 3.447134 1.400160 1.248187 5.771121 5.447395 2.424462 1.531677 2.541330 0.000000 1.887753 5.101094 3.142720 2.384497 2.483998 5.097811 3.850524 2.872674 3.777567 0.000000 2.798092 6.124058 4.221786 1.405774 1.247487 6.468152 5.118715 4.253922 4.927708 1.511686 0.000000 2.872551 2.641974 3.153432 6.444697 5.430145 2.185482 1.116949 2.169493 2.132839 4.207148 5.261019 0.000000 2.442364 4.558437 3.975136 6.014462 5.460006 2.620766 2.171649 1.103231 3.478251 3.672752 4.993427 2.605675 0.000000 2.490088 4.025206 2.701862 4.956517 5.013901 2.826151 2.189549 1.101233 2.707029 2.709777 4.214049 3.081710 1.789903 0.000000 2.465885 4.347300 2.200689 2.742689 3.121422 4.757283 3.548301 2.929513 3.073075 1.104150 2.155247 4.031805 3.923754 2.618136 0.000000 2.494624 5.762208 3.721890 2.550413 3.229993 5.364382 4.320585 3.092904 4.379252 1.102365 2.145716 4.843953 3.708872 2.640745 1.793502 0.000000 4.964091 2.433018 3.725123 8.087483 7.619720 1.024666 2.113046 3.390749 2.606741 5.844545 7.158180 2.579870 3.619090 3.725223 5.377238 6.198899 0.000000 4.392397 3.756709 4.341302 7.905962 7.360657 1.024175 2.109770 2.699249 3.354844 5.538228 6.910488 2.567398 2.410064 3.172538 5.376325 5.711868 1.708535 0.000000 5.255512 0.995545 2.398132 7.006330 6.736192 3.694564 3.279854 4.505402 1.973208 5.397586 6.306655 3.553191 5.386202 4.610499 4.507443 6.080542 3.294581 4.684721 0.000000 4.759916 7.697011 5.650335 0.995793 2.398826 8.283005 6.971087 6.120523 6.567744 3.255381 1.969432 7.167114 6.865059 5.901529 3.624204 3.493135 8.937906 8.779417 7.695248 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H9NO4S</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="0.624114"
                                 y3="-1.302242"
                                 z3="0.434306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.991432"
                                 y3="1.625101"
                                 z3="0.740216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.018907"
                                 y3="1.614636"
                                 z3="-0.472701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.762064"
                                 y3="0.939941"
                                 z3="-0.824152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.289637"
                                 y3="-0.045597"
                                 z3="1.228006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.418047"
                                 y3="-0.853476"
                                 z3="-0.489288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.12511"
                                 y3="-0.539904"
                                 z3="0.159269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.988325"
                                 y3="-1.288456"
                                 z3="-0.563888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.936983"
                                 y3="0.978325"
                                 z3="0.084268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.620214"
                                 y3="-0.086137"
                                 z3="-0.610914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.934019"
                                 y3="0.233153"
                                 z3="0.065226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.087023"
                                 y3="-0.805704"
                                 z3="1.243462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.273672"
                                 y3="-2.346131"
                                 z3="-0.694342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.801293"
                                 y3="-0.850582"
                                 z3="-1.556863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.023031"
                                 y3="0.835031"
                                 z3="-0.729102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.817037"
                                 y3="-0.511192"
                                 z3="-1.60881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.201846"
                                 y3="-0.292219"
                                 z3="-0.142029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.626998"
                                 y3="-1.855568"
                                 z3="-0.522266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.875356"
                                 y3="2.611516"
                                 z3="0.672227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.612838"
                                 y3="1.170521"
                                 z3="-0.360881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.12279999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3,7,9H,1-2,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,11,9,6,4,5,2,3,1/CRV:4.3,5.3,8.1,10.1/rA:20SOO1OO1NCCC3CC3HHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s1;s4s5s10;s7;s8;s8;s10;s10;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7333562 0.4486375 0.3977471</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= 3916 NPrTT= 19563 LenC2= 3569 LenP2D= 11971.</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= 136 RedAO= T EigKep= 4.67D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 132 133 133 133 133 MxSgAt= 20 MxSgA2= 20.</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">-948.603503530148</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.486298036160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.117205493988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.791591464192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305293428033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.692395024770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099196439422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.884323866908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191928842138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.910449407147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026125540239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.910949190160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000499783013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911164240107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215049947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911186893954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022653848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911129570757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057323198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911129016640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000554117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911129826790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000810151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911129804391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911129854590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911129856507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911129856554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911129856584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.911129856569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-948.911129857</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.454393266094e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.664798662521e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.057434989682e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44760128.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75934 IEndB=       75934 NGot=   402653184 MDV=   359178665</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   359178665 LenY=   359159728</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=   9316 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 402652844 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=44690260.</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= 9316 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 6.64D-15 1.59D-09 XBig12= 1.36D+02 4.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 6.64D-15 1.59D-09 XBig12= 5.98D+01 3.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 6.64D-15 1.59D-09 XBig12= 9.46D-02 3.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 6.64D-15 1.59D-09 XBig12= 5.86D-05 1.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 6.64D-15 1.59D-09 XBig12= 7.46D-09 9.72D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.64D-15 1.59D-09 XBig12= 9.49D-13 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.64D-15 1.59D-09 XBig12= 2.55D-16 1.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 290 with 63 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 90.30 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">119.709 9.272 79.141 -0.897 -3.967 72.050</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">183.208 20.302 127.941 -5.873 -23.788 149.517</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">PT510.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-22T07:19:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-88.08241 -18.82920 -18.81264 -18.78781 -18.77116 -13.99462 -10.05573 -10.04451 -9.96708 -9.93621 -9.93545 -7.68281 -5.70652 -5.70172 -5.69111 -1.03645 -1.01936 -0.95639 -0.94031 -0.83043 -0.74147 -0.69704 -0.64974 -0.60000 -0.54769 -0.52456 -0.47916 -0.45620 -0.45042 -0.44482 -0.43132 -0.41879 -0.41049 -0.39097 -0.37859 -0.35971 -0.35312 -0.35026 -0.34413 -0.33058 -0.29539 -0.27926 -0.27795 -0.25559 -0.23678 -0.19817 -0.19334</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.07206 -0.05332 -0.00358 0.00914 0.02297 0.05025 0.07843 0.08819 0.11096 0.11362 0.12742 0.13893 0.14610 0.16592 0.17464 0.18653 0.19507 0.20051 0.22106 0.23170 0.23600 0.26986 0.27930 0.28827 0.31370 0.34296 0.34439 0.36391 0.37441 0.38041 0.40028 0.40415 0.43862 0.46802 0.47221 0.48114 0.48881 0.50901 0.54387 0.57638 0.59128 0.60205 0.62775 0.63438 0.63966 0.66579 0.68427 0.72757 0.73252 0.76008 0.78042 0.78593 0.81280 0.83858 0.84791 0.88165 0.88627 0.91911 0.92171 0.95505 0.96424 0.99084 1.02790 1.07728 1.11320 1.15018 1.21021 1.25992 1.28117 1.39957 1.54349 1.56989 1.65157 1.69278 5.15139 5.15944 5.25893 7.39876 22.35905 22.36808 22.53478 22.59368 22.63259 31.45397 41.43129 41.44473 41.51091 41.51741 191.63444</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O O N C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.196289 -0.425092 -0.239008 -0.418267 -0.221728 -0.621091 -0.099990 -0.701159 0.239312 -0.732314 0.244140 0.253645 0.261558 0.281414 0.346348 0.284875 0.305250 0.280881 0.384597 0.380340</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">S O O O O N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.196289 -0.040495 -0.239008 -0.037926 -0.221728 -0.034960 0.153655 -0.158187 0.239312 -0.101091 0.244140</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.13211237e+00 2.39693561e-01 -3.79225591e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.19709173e+02 9.27249307e+00 7.91407475e+01 -8.97490496e-01 -3.96679806e+00 7.20502027e+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">-5.6920 -1.7878 -0.0008 0.0015 0.0020 9.3292 25.8574 28.4546 40.9470</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">25.7283 28.4328 40.9331 66.8407 114.0860 142.4702 179.5725 204.8608 247.2417 262.5178 295.8132 357.5248 397.8026 469.2920 504.4041 538.7638 566.8702 586.7410 631.2733 638.6489 685.9593 731.6883 737.6559 770.5831 872.0634 904.1196 919.5539 998.9432 1044.6640 1053.4610 1092.1706 1157.4125 1159.3672 1211.4460 1232.3812 1251.2510 1265.8102 1303.3135 1319.9673 1391.9145 1429.6319 1441.2255 1630.4465 1670.6528 1674.7626 2892.0758 3018.9620 3034.0907 3090.9231 3114.2895 3464.3527 3515.7504 3516.4439 3596.4765</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">10.3689 6.3312 6.2180 7.4639 3.6825 6.0933 5.0211 5.1804 1.2270 3.8245 2.3021 5.8337 6.3740 4.0685 1.7960 3.7487 4.5807 1.3329 1.4126 1.4026 3.6749 3.9448 4.2748 3.4069 5.4051 1.6850 1.9990 3.3003 2.1884 2.2912 2.4614 1.1512 1.1330 1.4331 1.3141 1.1801 1.6902 1.4211 1.9073 1.9096 1.0962 1.1030 1.0939 8.8056 8.7860 1.0806 1.0578 1.0599 1.1038 1.1050 1.0448 1.0640 1.0641 1.0986</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0040 0.0030 0.0061 0.0196 0.0282 0.0729 0.0954 0.1281 0.0442 0.1553 0.1187 0.4393 0.5943 0.5279 0.2692 0.6411 0.8673 0.2704 0.3317 0.3371 1.0188 1.2443 1.3705 1.1919 2.4219 0.8115 0.9959 1.9404 1.4071 1.4981 1.7299 0.9086 0.8973 1.2391 1.1759 1.0886 1.5956 1.4222 1.9580 2.1798 1.3200 1.3498 1.7133 14.4805 14.5194 5.3252 5.6804 5.7490 6.2134 6.3145 7.3878 7.7487 7.7523 8.3723</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">1.9740 0.3671 2.7551 2.9791 6.7296 1.2919 2.5380 2.1992 36.4521 8.1911 15.6319 8.4083 21.7685 43.9082 29.0842 9.2936 40.9053 24.3768 139.9262 329.2810 45.7950 24.7076 3.5788 9.6604 11.8463 16.9672 4.3857 25.9686 413.9615 222.1019 24.2608 0.8248 2.2649 0.3406 1.7668 4.2629 21.0641 26.0278 42.5717 11.0013 29.1160 32.8727 50.2760 157.6953 259.7096 44.0989 51.2841 19.5609 10.0566 7.0055 4.0484 24.1839 28.6603 5.7590</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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               <property>
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