<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144730</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.6111"
                        y3="1.7823"
                        z3="0.0001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3158"
                        y3="-1.6837"
                        z3="-0.0002"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.1261"
                        y3="0.3564"
                        z3="0.0005"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.2342"
                        y3="-1.2982"
                        z3="0.0005"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.1395"
                        y3="-0.4327"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.4792"
                        y3="0.2886"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3616"
                        y3="-0.5954"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8361"
                        y3="0.0849"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0927"
                        y3="1.6108"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8610"
                        y3="-0.1130"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.4376"
                        y3="-1.6763"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.7225"
                        y3="2.4899"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.6094"
                        y3="0.6980"
                        z3="-0.0002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <formula concise="C 5 H 3 N 1 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.12339999999995</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/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,9,6,8,5,4,2,3,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1,9.1/rA:13SO1O1O1NC3C3C3C3C3HHH/rB:;;;s2s3;;s6;s1s5s7;s1s6;s4s6;s7;s9;s10;/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-9421.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=000144730.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000144730</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">32 16 16 16 14 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 0 2 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 1 2 3 4 5 6 6 6 7 7 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">8 9 5 5 10 8 7 9 10 8 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.7122 1.7124 1.2634 1.2634 1.2426 1.4024 1.425 1.3775 1.439 1.3774 1.0836 1.0814 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">8 2 2 3 7 7 9 6 6 8 1 1 5 1 1 6 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">9 3 8 8 9 10 10 8 11 11 5 7 7 6 12 12 6 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">91.803 120.6317 119.6805 119.6878 112.0488 125.4509 122.5002 112.0599 124.3214 123.6188 119.2096 112.0459 128.7444 112.0424 119.8705 128.0872 123.6841 119.8205 116.4954</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">9 9 8 8 2 2 3 3 9 9 10 10 7 7 10 10 7 7 9 9 6 6 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">8 8 9 9 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">5 7 6 12 1 7 1 7 8 11 8 11 1 12 1 12 4 13 4 13 1 5 1 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">-179.9935 0.004 -0.0111 -179.9951 -179.9976 0.0054 -0.0237 179.9793 -0.0122 -179.9989 179.9874 0.0007 0.0152 179.9976 -179.9844 -0.002 -0.0327 179.9901 179.9669 -0.0103 0.0039 -179.999 179.9906 -0.0122</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 2485 NPrTT= 12779 LenC2= 2307 LenP2D= 8250.</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= 114 RedAO= T EigKep= 1.79D-03 NBF= 114</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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 6 out of a maximum of 66</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="33">0.01573 0.01574 0.01660 0.01793 0.01880 0.01931 0.02064 0.02151 0.02185 0.10012 0.14007 0.15920 0.16006 0.19106 0.22091 0.23485 0.24212 0.24986 0.25062 0.25382 0.31238 0.33322 0.33344 0.35581 0.35849 0.39542 0.41566 0.44585 0.46723 0.50601 0.73539 0.78537 0.85973</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-1.09568882D-05 EMin= 1.57312839D-02</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">0.00153533 0.00000193 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000166 0.00000076 0.00000076</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="56">3.42577 3.36144 2.44026 2.45061 2.37740 2.73995 2.72541 2.64373 2.80028 2.61134 2.06298 2.06121 2.11251 1.54151 2.18699 2.05081 2.04539 1.97054 2.16961 2.14304 1.95319 2.16075 2.16925 2.08593 1.98134 2.21591 1.97820 2.07970 2.22529 2.15830 2.11951 2.00537 3.14158 -0.00001 -0.00004 -3.14157 3.14075 -0.00084 0.00081 -3.14078 -0.00010 3.14157 3.14151 -0.00001 0.00009 -3.14157 -3.14152 0.00001 0.00059 3.14096 -3.14099 -0.00062 0.00006 -3.14153 3.14158 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="56">-0.00053 -0.00028 -0.00074 -0.00108 -0.00016 -0.00055 0.00039 0.00000 -0.00024 0.00038 -0.00005 -0.00004 -0.00001 0.00045 -0.00025 0.00005 0.00020 -0.00006 -0.00021 0.00026 0.00005 -0.00017 0.00011 -0.00023 -0.00029 0.00051 -0.00016 -0.00010 0.00026 0.00014 -0.00018 0.00004 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 -0.00008 -0.00008 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00005 0.00004 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="56">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="56">-0.00224 -0.00133 -0.00114 -0.00163 -0.00029 -0.00170 0.00078 -0.00005 -0.00084 0.00081 -0.00017 -0.00021 -0.00013 0.00156 -0.00072 0.00004 0.00069 -0.00023 -0.00086 0.00109 0.00033 -0.00107 0.00074 -0.00105 -0.00102 0.00207 -0.00065 -0.00089 0.00154 0.00079 -0.00125 0.00047 -0.00002 -0.00005 0.00017 -0.00001 0.00065 0.00068 -0.00069 -0.00066 0.00020 0.00006 0.00018 0.00004 -0.00024 -0.00004 -0.00023 -0.00003 -0.00237 0.00231 -0.00239 0.00229 -0.00007 -0.00010 0.00007 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="56">-0.00224 -0.00133 -0.00114 -0.00163 -0.00029 -0.00170 0.00078 -0.00005 -0.00084 0.00081 -0.00017 -0.00021 -0.00013 0.00157 -0.00072 0.00004 0.00069 -0.00023 -0.00086 0.00109 0.00033 -0.00107 0.00074 -0.00105 -0.00102 0.00207 -0.00065 -0.00089 0.00154 0.00079 -0.00125 0.00046 -0.00002 -0.00005 0.00017 -0.00001 0.00065 0.00068 -0.00069 -0.00066 0.00020 0.00006 0.00018 0.00004 -0.00024 -0.00004 -0.00023 -0.00003 -0.00237 0.00231 -0.00239 0.00229 -0.00007 -0.00010 0.00007 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="56">3.42353 3.36010 2.43912 2.44898 2.37711 2.73824 2.72618 2.64368 2.79944 2.61216 2.06281 2.06099 2.11238 1.54307 2.18627 2.05084 2.04607 1.97032 2.16874 2.14412 1.95352 2.15967 2.17000 2.08488 1.98033 2.21798 1.97754 2.07881 2.22683 2.15909 2.11826 2.00583 3.14155 -0.00006 0.00012 -3.14159 3.14140 -0.00016 0.00012 -3.14144 0.00010 -3.14156 -3.14149 0.00003 -0.00015 3.14157 3.14144 -0.00002 -0.00178 -3.13991 3.13981 0.00167 -0.00001 3.14156 -3.14153 0.00004</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">0.001079 0.000261 0.004547 0.001535</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.478700e-06</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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 1 2 3 4 5 6 6 6 7 7 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">8 9 5 5 10 8 7 9 10 8 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.8128 1.7788 1.2913 1.2968 1.2581 1.4499 1.4422 1.399 1.4818 1.3819 1.0917 1.0907 1.1179</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =   -0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0007|-DE/DX =   -0.0011|-DE/DX =   -0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0004|-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="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">8 2 2 3 7 7 9 6 6 8 1 1 5 1 1 6 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">9 3 8 8 9 10 10 8 11 11 5 7 7 6 12 12 6 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">88.322 125.3053 117.5027 117.192 112.9039 124.3092 122.7869 111.9093 123.8016 124.2891 119.5148 113.5226 126.9625 113.3422 119.1579 127.4999 123.6616 121.4392 114.8992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">9 9 8 8 2 2 3 3 9 9 10 10 7 7 10 10 7 7 9 9 6 6 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">8 8 9 9 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">5 7 6 12 1 7 1 7 8 11 8 11 1 12 1 12 4 13 4 13 1 5 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">179.9992 -0.0007 -0.0026 -179.9989 179.952 -0.0481 0.0465 -179.9536 -0.0056 -180.0013 -180.0048 -0.0005 0.0052 180.0011 180.0043 0.0003 0.0337 -180.0364 180.0346 -0.0355 0.0037 180.0038 -180.0007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.6111"
                                 y3="1.7823"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3158"
                                 y3="-1.6837"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.1261"
                                 y3="0.3564"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.2342"
                                 y3="-1.2982"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.1395"
                                 y3="-0.4327"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.4792"
                                 y3="0.2886"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.3616"
                                 y3="-0.5954"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.8361"
                                 y3="0.0849"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.0927"
                                 y3="1.6108"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8610"
                                 y3="-0.1130"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.4376"
                                 y3="-1.6763"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.7225"
                                 y3="2.4899"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.6094"
                                 y3="0.6980"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 3 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.12339999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,9,6,8,5,4,2,3,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1,9.1/rA:13SO1O1O1NC3C3C3C3C3HHH/rB:;;;s2s3;;s6;s1s5s7;s1s6;s4s6;s7;s9;s10;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 3.862533 0.000000 2.891093 2.195130 0.000000 4.927049 5.563372 6.571995 0.000000 2.691139 1.263362 1.263352 5.442953 0.000000 2.569143 4.276914 4.605799 2.366001 3.689887 0.000000 2.568969 2.890133 3.615242 2.957323 2.506386 1.424951 0.000000 1.712248 2.305961 2.306038 4.298873 1.402413 2.324243 1.377423 0.000000 1.712410 4.740422 4.401340 3.612244 3.824004 1.377532 2.324183 2.459398 0.000000 3.955710 5.409839 6.005473 1.242569 5.010709 1.438977 2.545527 3.702393 2.469488 0.000000 3.614095 2.753410 4.102661 2.822044 2.861466 2.223907 1.083569 2.173508 3.351743 2.883882 0.000000 2.438521 5.807478 5.297239 4.078595 4.843205 2.214705 3.372110 3.511475 1.081418 2.840998 4.359838 0.000000 4.357560 6.385960 6.744157 2.031155 5.859039 2.169184 3.495867 4.487579 2.677122 1.103550 3.962022 2.602172 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2985033 0.7790544 0.5818442</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-10.01404 -10.01246 -9.98847 -9.96964 -9.96696 -7.78608 -5.80762 -5.80168 -5.79797 -1.16002 -0.99004 -0.98678 -0.90430 -0.79335 -0.75307 -0.69001 -0.61365 -0.54964 -0.54186 -0.51102 -0.51073 -0.46947 -0.45922 -0.43185 -0.41738 -0.41705 -0.38595 -0.37107 -0.36629 -0.28961 -0.28156 -0.28087 -0.27965 -0.25119 -0.23282</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="74">-0.15735 -0.12637 -0.05524 -0.02485 0.01631 0.01871 0.07473 0.09032 0.10931 0.12304 0.14440 0.16695 0.19442 0.20576 0.21653 0.24277 0.25990 0.26362 0.28406 0.29523 0.31057 0.32562 0.34650 0.34792 0.37857 0.39245 0.39673 0.40550 0.43441 0.45605 0.48076 0.50674 0.51926 0.52150 0.52655 0.56079 0.57946 0.59628 0.61466 0.66273 0.69495 0.69756 0.71298 0.71631 0.74128 0.78932 0.79445 0.83685 0.89143 0.90682 0.91755 0.96904 1.01806 1.12975 1.19231 1.27732 1.32756 1.52852 1.63564 1.75607 5.02622 5.07570 5.19035 7.38594 22.25052 22.43591 22.51246 22.60582 22.68377 31.31929 41.44244 41.49830 41.55696 191.65552</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="114">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="114">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="114">-88.18124 -18.81361 -18.81226 -18.78808 -14.23925 -10.01404 -10.01246 -9.98847 -9.96964 -9.96696 -7.78608 -5.80762 -5.80168 -5.79797 -1.16002 -0.99004 -0.98678 -0.90430 -0.79335 -0.75307 -0.69001 -0.61365 -0.54964 -0.54186 -0.51102 -0.51073 -0.46947 -0.45922 -0.43185 -0.41738 -0.41705 -0.38595 -0.37107 -0.36629 -0.28961 -0.28156 -0.28087 -0.27965 -0.25119 -0.23282 -0.15735 -0.12637 -0.05524 -0.02485 0.01631 0.01871 0.07473 0.09032 0.10931 0.12304 0.14440 0.16695 0.19442 0.20576 0.21653 0.24277 0.25990 0.26362 0.28406 0.29523 0.31057 0.32562 0.34650 0.34792 0.37857 0.39245 0.39673 0.40550 0.43441 0.45605 0.48076 0.50674 0.51926 0.52150 0.52655 0.56079 0.57946 0.59628 0.61466 0.66273 0.69495 0.69756 0.71298 0.71631 0.74128 0.78932 0.79445 0.83685 0.89143 0.90682 0.91755 0.96904 1.01806 1.12975 1.19231 1.27732 1.32756 1.52852 1.63564 1.75607 5.02622 5.07570 5.19035 7.38594 22.25052 22.43591 22.51246 22.60582 22.68377 31.31929 41.44244 41.49830 41.55696 191.65552</array>
                     <matrix cols="114"
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                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="114">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="114">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="114">0.74106 1.22731 0.97800 1.00629 1.11641 0.78262 1.79533 1.79681 1.80496 0.20994 0.20993 0.20904 0.67811 0.69491 0.79329 0.31972 0.37458 0.76449 1.13272 0.85884 0.98949 0.92742 1.36426 0.89538 1.04515 0.43900 0.17648 0.35831 1.13271 0.85884 0.98799 0.92826 1.07294 1.18711 1.04826 0.28112 0.33691 0.36512 1.13255 0.85913 0.98095 0.85777 1.33797 1.10125 0.92427 0.42962 0.21777 0.33813 1.15951 0.83055 0.89506 0.57678 1.00565 0.97427 0.99403 0.14083 0.03733 0.29406 1.17431 0.81402 0.76648 0.30959 0.93127 0.90321 0.81549 -0.15747 -0.30964 0.22485 1.17436 0.81400 0.75652 0.54538 0.89065 0.98688 0.74413 0.08230 0.16447 0.16105 1.17419 0.81409 0.76380 0.47351 0.87228 0.87154 0.92100 -0.00550 -0.02952 0.28632 1.17433 0.81401 0.75369 0.76627 0.87250 0.98384 0.78760 0.13985 0.15401 0.27887 1.17454 0.81395 0.79478 0.46250 0.95127 0.89932 0.67735 0.13762 0.11333 0.16423 0.50318 0.16410 0.50693 0.18439 0.51740 0.29999</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9706 4.3565 -0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2729</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.3877 -63.7228 -62.7310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0456 -0.0014 0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.4405 5.2243 6.2162 8.0456 -0.0014 0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.1893 -18.9325 0.0020 9.8493 24.8735 -0.0189 -1.1136 -15.7781 -0.0008 0.0078</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1764.6258 -563.1982 -63.2742 113.2558 -0.0108 32.9663 0.0015 0.0069 -0.0017 -400.7035 -257.8400 -111.4018 0.0105 -0.0089 2.7597</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="-0.652352"
                                 y3="1.898703"
                                 z3="0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.280712"
                                 y3="-1.762275"
                                 z3="-0.000477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.18326"
                                 y3="0.352025"
                                 z3="-0.000513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.24525"
                                 y3="-1.349129"
                                 z3="-0.000391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.184037"
                                 y3="-0.474568"
                                 z3="0.000389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.479742"
                                 y3="0.302607"
                                 z3="0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.347335"
                                 y3="-0.590511"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.851459"
                                 y3="0.09683"
                                 z3="0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.109203"
                                 y3="1.651646"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.893558"
                                 y3="-0.141222"
                                 z3="0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.432244"
                                 y3="-1.678884"
                                 z3="0.000251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.767779"
                                 y3="2.52113"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.64631"
                                 y3="0.685246"
                                 z3="-0.000577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 3 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.12339999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,9,6,8,5,4,2,3,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1,9.1/rA:13SO1O1O1NC3C3C3C3C3HHH/rB:;;;s2s3;;s6;s1s5s7;s1s6;s4s6;s7;s9;s10;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.006784 0.000000 2.966093 2.298882 0.000000 5.073432 5.541385 6.649787 0.000000 2.824620 1.291330 1.296805 5.499274 0.000000 2.663334 4.290076 4.663264 2.417695 3.745301 0.000000 2.682454 2.877440 3.654241 2.995565 2.534026 1.442222 0.000000 1.812841 2.345002 2.345724 4.344401 1.449918 2.340265 1.381862 0.000000 1.778795 4.811069 4.484892 3.683388 3.919977 1.399001 2.368061 2.502329 0.000000 4.090816 5.422258 6.096804 1.258065 5.088526 1.481844 2.585558 3.752575 2.529486 0.000000 3.738379 2.714237 4.146862 2.832268 2.880157 2.241330 1.091680 2.191130 3.398633 2.902150 0.000000 2.498889 5.893881 5.405349 4.142683 4.958937 2.237142 3.420521 3.568982 1.090744 2.890587 4.407240 0.000000 4.466651 6.412484 6.837694 2.073531 5.944587 2.200098 3.537060 4.536095 2.714929 1.117893 3.989904 2.626661 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0918539 0.7650591 0.5601822</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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13.</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 2485 NPrTT= 12779 LenC2= 2300 LenP2D= 8182.</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= 114 RedAO= T EigKep= 1.99D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13.</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">-869.647634876485</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.859442034840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.788192841645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.421281089790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.561839054950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.739223300693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.682057789097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.006919134377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.267695833684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.982987724579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023931409798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.964748275194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018239449385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.034302841450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069554566256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036950146878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002647305428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036968722989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018576111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.037008133226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039410237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.037009079413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000946188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036973009156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036070257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036972701078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000308078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036973079273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000378195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036973074143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036973123861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036973130431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036973130892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036973130906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.036973130918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-870.036973131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.678862768522e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.196062858592e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.855933154606e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22483078.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58932 IEndB=       58932 NGot=   939524096 MDV=   917977875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977875 LenY=   917964438</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=   6555 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.16871689e+00 1.71396117e+00 -5.48595177e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">16 8 8 8 7 6 6 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028881264 0.059834709 0.000000251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010166218 -0.042280912 -0.000030916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024787968 0.041061302 -0.000002528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008304561 -0.025785706 -0.000003999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012402871 -0.015673660 0.000052104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007102636 -0.005657784 -0.000033491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825123 -0.017345480 0.000018692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019345650 -0.018694644 -0.000024878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013485630 0.012799296 0.000015658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014481851 0.003406500 0.000031034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665106 -0.005208787 -0.000005897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003629806 0.004126413 -0.000001890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003921041 0.009418752 -0.000014141</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059834709</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017232049</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051572314847</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051572374124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051617061653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044687530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051612597727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004463927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051617102728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004505001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051617257166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051617316307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051617319291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051617319340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051617319377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051617319360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-870.051617319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.670454915561e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.168047698907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.722278760640e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22482418.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58932 IEndB=       58932 NGot=   939524096 MDV=   917977875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977875 LenY=   917964438</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=   6555 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="114">O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="114">-88.182815 -18.821091 -18.820436 -18.792842 -14.237045 -10.020112 -10.019295 -9.994961 -9.973298 -9.972832 -7.783533 -5.805441 -5.800474 -5.795260 -1.130309 -0.983317 -0.975430 -0.874094 -0.770651 -0.742857 -0.677695 -0.605203 -0.546287 -0.537003 -0.510441 -0.492230 -0.464326 -0.452672 -0.428600 -0.411723 -0.404815 -0.387638 -0.369823 -0.362889 -0.289715 -0.281071 -0.277351 -0.274211 -0.259212 -0.236077 -0.162726 -0.130675 -0.066655 -0.055343 -0.008004 0.008610 0.051435 0.080061 0.100761 0.108730 0.133290 0.156351 0.184092 0.189403 0.219502 0.223163 0.258809 0.267086 0.274357 0.296052 0.297292 0.317568 0.338722 0.350096 0.381046 0.387110 0.392319 0.392727 0.433200 0.448318 0.477868 0.499640 0.502159 0.514221 0.527264 0.548767 0.571905 0.596283 0.598750 0.654855 0.687043 0.693299 0.711908 0.713057 0.745526 0.784858 0.792251 0.828452 0.888219 0.907844 0.915009 0.973785 1.015253 1.114051 1.183294 1.276122 1.325926 1.519404 1.629628 1.721441 5.027819 5.062015 5.161352 7.368276 22.243026 22.431163 22.496050 22.589355 22.668583 31.312886 41.427485 41.491243 41.532289 191.626606</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="114">121.095949 29.116827 29.117008 29.117400 22.046951 15.954089 15.956108 15.954137 15.954526 15.953704 18.393160 17.455363 17.461477 17.471184 2.487595 2.668756 2.808646 1.759727 1.961725 2.119846 1.901878 1.935065 1.754070 1.662823 2.129982 1.691346 2.405218 1.646700 1.794057 1.641340 1.246343 2.111349 2.079297 1.693989 2.089497 2.035858 2.416364 1.555602 2.578013 2.299780 2.382199 1.976873 2.107774 2.217867 2.608810 1.740531 2.949563 1.557013 1.785198 1.589364 2.109252 1.316502 2.032805 2.288922 1.314070 2.153646 1.218174 1.372111 2.046099 2.353295 1.408584 1.862097 2.215343 1.492562 2.327559 2.419833 1.531341 2.592434 2.123824 2.236815 2.474056 2.999705 2.262480 2.317224 2.409319 2.470155 2.553783 2.355932 2.286632 2.666564 2.413041 2.660203 2.604711 2.328189 2.560772 2.590799 2.414283 2.624546 2.798405 2.966860 2.774949 2.910140 3.110064 2.669454 2.616919 2.825501 3.903546 4.930217 5.042186 5.363360 13.833219 13.883114 13.869795 29.782884 57.408803 57.407556 57.395607 57.400273 57.388443 80.066693 105.851803 105.845226 105.838726 495.272692</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.670454915561D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT323.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T00:22:02.000+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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O O N C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.497185 -0.187045 -0.199261 -0.179420 0.091932 0.527898 -0.319737 -0.141708 -0.724970 -0.188886 0.332724 0.308681 0.182608</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="35">-10.02011 -10.01929 -9.99496 -9.97330 -9.97283 -7.78353 -5.80544 -5.80047 -5.79526 -1.13031 -0.98332 -0.97543 -0.87409 -0.77065 -0.74286 -0.67770 -0.60520 -0.54629 -0.53700 -0.51044 -0.49223 -0.46433 -0.45267 -0.42860 -0.41172 -0.40481 -0.38764 -0.36982 -0.36289 -0.28971 -0.28107 -0.27735 -0.27421 -0.25921 -0.23608</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="74">-0.16273 -0.13067 -0.06666 -0.05534 -0.00800 0.00861 0.05143 0.08006 0.10076 0.10873 0.13329 0.15635 0.18409 0.18940 0.21950 0.22316 0.25881 0.26709 0.27436 0.29605 0.29729 0.31757 0.33872 0.35010 0.38105 0.38711 0.39232 0.39273 0.43320 0.44832 0.47787 0.49964 0.50216 0.51422 0.52726 0.54877 0.57190 0.59628 0.59875 0.65485 0.68704 0.69330 0.71191 0.71306 0.74553 0.78486 0.79225 0.82845 0.88822 0.90784 0.91501 0.97379 1.01525 1.11405 1.18329 1.27612 1.32593 1.51940 1.62963 1.72144 5.02782 5.06201 5.16135 7.36828 22.24303 22.43116 22.49605 22.58935 22.66858 31.31289 41.42749 41.49124 41.53229 191.62661</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="114">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="114">-88.18282 -18.82109 -18.82044 -18.79284 -14.23704 -10.02011 -10.01929 -9.99496 -9.97330 -9.97283 -7.78353 -5.80544 -5.80047 -5.79526 -1.13031 -0.98332 -0.97543 -0.87409 -0.77065 -0.74286 -0.67770 -0.60520 -0.54629 -0.53700 -0.51044 -0.49223 -0.46433 -0.45267 -0.42860 -0.41172 -0.40481 -0.38764 -0.36982 -0.36289 -0.28971 -0.28107 -0.27735 -0.27421 -0.25921 -0.23608 -0.16273 -0.13067 -0.06666 -0.05534 -0.00800 0.00861 0.05143 0.08006 0.10076 0.10873 0.13329 0.15635 0.18409 0.18940 0.21950 0.22316 0.25881 0.26709 0.27436 0.29605 0.29729 0.31757 0.33872 0.35010 0.38105 0.38711 0.39232 0.39273 0.43320 0.44832 0.47787 0.49964 0.50216 0.51422 0.52726 0.54877 0.57190 0.59628 0.59875 0.65485 0.68704 0.69330 0.71191 0.71306 0.74553 0.78486 0.79225 0.82845 0.88822 0.90784 0.91501 0.97379 1.01525 1.11405 1.18329 1.27612 1.32593 1.51940 1.62963 1.72144 5.02782 5.06201 5.16135 7.36828 22.24303 22.43116 22.49605 22.58935 22.66858 31.31289 41.42749 41.49124 41.53229 191.62661</array>
                        <matrix cols="114"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="114">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00012 -0.00194 0.00000 0.00067 0.00033 0.00085 0.01661 -0.00120 0.02261 0.00353 -0.01242 0.00266 0.00914 0.00127 0.00000 -0.00318 0.00031 -0.00596 -0.00247 0.00000 -0.00322 0.01117 -0.00001 0.00000 0.00000 -0.00054 0.00000 0.00207 -0.00023 0.00000 0.00000 -0.00001 -0.00328 0.01542 0.00000 -0.00328 0.00086 0.00237 -0.00288 0.00392 0.00118 -0.00243 0.00453 0.00000 0.00368 -0.00025 -0.00002 0.00333 -0.00160 0.00000 -0.00160 -0.00439 0.00002 -0.01354 -0.00039 0.00001 -0.00023 -0.00454 -0.00347 0.00223 0.00184 -0.00001 -0.00311 -0.00001 -0.00118 -0.00175 0.00270 0.00490 -0.00001 0.00635 0.00000 -0.00359 0.00000 -0.01061 0.00678 -0.00870 -0.00917 -0.00752 0.00245 0.00521 -0.00453 0.01131 0.00803 0.00238 0.00367 0.00397 0.00158 -0.00007 -0.00209 0.00000 0.00241 0.00020 0.10865 -0.00129 -0.00003 0.00024 -0.00011 -0.00036 -0.00038 -0.00020 -0.00006 0.00030 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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="114">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="114">0.74112 1.22723 0.97918 1.00577 1.11957 0.81785 1.79356 1.79440 1.80578 0.21055 0.21068 0.20929 0.64963 0.65813 0.79740 0.34393 0.41097 0.80090 1.13279 0.85878 0.99488 0.93239 1.36570 0.86441 1.04671 0.44748 0.17837 0.36634 1.13279 0.85879 0.99379 0.93494 1.08235 1.15029 1.04317 0.29647 0.33789 0.37215 1.13259 0.85910 0.98320 0.86415 1.33497 1.08733 0.92664 0.43419 0.21977 0.34285 1.15963 0.83051 0.89311 0.63180 0.98695 0.95626 0.97635 0.14973 0.02972 0.30167 1.17439 0.81407 0.76414 0.35745 0.91410 0.89099 0.80435 -0.15915 -0.29644 0.22816 1.17439 0.81402 0.75779 0.55489 0.88959 0.97903 0.73816 0.07123 0.13563 0.17098 1.17440 0.81406 0.75948 0.52983 0.84905 0.82566 0.89639 -0.01402 -0.01750 0.28411 1.17444 0.81403 0.75050 0.78706 0.84855 0.96718 0.76975 0.14798 0.14577 0.28327 1.17462 0.81398 0.79440 0.48522 0.93501 0.89021 0.66607 0.13655 0.10240 0.16950 0.49838 0.17270 0.50382 0.20017 0.51031 0.31195</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O O N C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.424074 -0.187856 -0.202621 -0.184781 0.084255 0.507923 -0.285713 -0.101467 -0.688526 -0.167965 0.328923 0.296013 0.177741</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">1.15825910e+00 1.70352444e+00 7.77834374e-04</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">2.9440 4.3299 0.0020</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2360</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.3338 -63.5901 -63.5087</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1506 -0.0035 -0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.5230 5.2208 5.3022 8.1506 -0.0035 -0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.8853 -19.5255 0.0019 9.6572 24.7334 0.0182 -0.3374 -17.1954 0.0035 -0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1786.4520 -612.3101 -64.8365 120.6352 -0.0373 37.2453 -0.0265 -0.0081 -0.0185 -413.9268 -264.4358 -121.2817 -0.0328 -0.0042 4.1897</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">-870.0516173</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.74E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.463E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.8235579,3.8815262,3.9420317,6.0597583,-0.002584,-0.0022072</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H3N1O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1582591 1.7035244 0.0007778</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="-0.65235189"
                        y3="1.89870338"
                        z3="0.00009738">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000350824 -0.000727265 -0.000001217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000068527 0.000758556 0.000077325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000716345 -0.000818430 0.000076673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000081556 0.000188012 0.000045521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000279085 0.000596929 -0.000217519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000573588 0.000333253 0.000027977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015902 -0.000218549 0.000018081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000934017 -0.000026698 0.000051396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000050920 0.000115280 0.000010416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000447411 -0.000243653 -0.000132891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000126699 0.000058371 -0.000000841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000159905 0.000071849 -0.000000738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000074949 -0.000087655 0.000045817</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.28071209"
                        y3="-1.76227465"
                        z3="-0.00047733"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.18326024"
                        y3="0.35202533"
                        z3="-0.00051258"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.24525003"
                        y3="-1.34912854"
                        z3="-0.00039131"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.18403746"
                        y3="-0.47456841"
                        z3="0.00038949"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.47974194"
                        y3="0.30260749"
                        z3="0.00010337"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.34733504"
                        y3="-0.59051077"
                        z3="0.00017542"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.85145889"
                        y3="0.09682976"
                        z3="0.00023395"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.10920315"
                        y3="1.65164636"
                        z3="-0.00001762"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.89355805"
                        y3="-0.14122172"
                        z3="0.00013296"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.4322437"
                        y3="-1.67888387"
                        z3="0.00025069"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.76777878"
                        y3="2.52112962"
                        z3="-0.00010732"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.64630987"
                        y3="0.68524602"
                        z3="-0.0005771"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.12339999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,9,6,8,5,4,2,3,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1,9.1/rA:13SO1O1O1NC3C3C3C3C3HHH/rB:;;;s2s3;;s6;s1s5s7;s1s6;s4s6;s7;s9;s10;/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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144730</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-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H3NO3S)]</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="-0.65235"
                        y3="1.8987"
                        z3="0.0001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.28071"
                        y3="-1.76228"
                        z3="-0.00048"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.18326"
                        y3="0.35203"
                        z3="-0.00051"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.24525"
                        y3="-1.34913"
                        z3="-0.00039"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.18404"
                        y3="-0.47457"
                        z3="0.00039"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.47974"
                        y3="0.30261"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.34734"
                        y3="-0.59051"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.85146"
                        y3="0.09683"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1092"
                        y3="1.65165"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.89356"
                        y3="-0.14122"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.43224"
                        y3="-1.67888"
                        z3="0.00025"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.76778"
                        y3="2.52113"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.64631"
                        y3="0.68525"
                        z3="-0.00058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <formula concise="C 5 H 3 N 1 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.12339999999995</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/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,9,6,8,5,4,2,3,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1,9.1/rA:13SO1O1O1NC3C3C3C3C3HHH/rB:;;;s2s3;;s6;s1s5s7;s1s6;s4s6;s7;s9;s10;/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-15060.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=000144730-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000144730</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">32 16 16 16 14 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 0 2 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">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">0.000899 0.000347 0.008110 0.002739</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.577448e-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">558.7227290634</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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="-0.652352"
                                 y3="1.898703"
                                 z3="0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.280712"
                                 y3="-1.762275"
                                 z3="-0.000477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.18326"
                                 y3="0.352025"
                                 z3="-0.000513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.24525"
                                 y3="-1.349129"
                                 z3="-0.000391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.184037"
                                 y3="-0.474568"
                                 z3="0.000389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.479742"
                                 y3="0.302607"
                                 z3="0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.347335"
                                 y3="-0.590511"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.851459"
                                 y3="0.09683"
                                 z3="0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.109203"
                                 y3="1.651646"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.893558"
                                 y3="-0.141222"
                                 z3="0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.432244"
                                 y3="-1.678884"
                                 z3="0.000251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.767779"
                                 y3="2.52113"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.64631"
                                 y3="0.685246"
                                 z3="-0.000577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 3 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.12339999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,9,6,8,5,4,2,3,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1,9.1/rA:13SO1O1O1NC3C3C3C3C3HHH/rB:;;;s2s3;;s6;s1s5s7;s1s6;s4s6;s7;s9;s10;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.006784 0.000000 2.966093 2.298882 0.000000 5.073432 5.541385 6.649787 0.000000 2.824619 1.291331 1.296805 5.499274 0.000000 2.663334 4.290076 4.663264 2.417695 3.745301 0.000000 2.682454 2.877440 3.654241 2.995566 2.534026 1.442222 0.000000 1.812840 2.345002 2.345724 4.344401 1.449917 2.340265 1.381863 0.000000 1.778795 4.811069 4.484892 3.683388 3.919977 1.399002 2.368061 2.502329 0.000000 4.090816 5.422258 6.096803 1.258065 5.088525 1.481843 2.585558 3.752575 2.529486 0.000000 3.738379 2.714237 4.146862 2.832268 2.880157 2.241330 1.091680 2.191131 3.398633 2.902149 0.000000 2.498890 5.893881 5.405350 4.142683 4.958937 2.237143 3.420522 3.568983 1.090745 2.890588 4.407241 0.000000 4.466651 6.412484 6.837694 2.073531 5.944587 2.200098 3.537060 4.536095 2.714929 1.117893 3.989904 2.626661 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H3NO3S</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="0.6136"
                                 y3="1.698456"
                                 z3="-0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.116255"
                                 y3="-2.015887"
                                 z3="0.000434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.09033"
                                 y3="0.066428"
                                 z3="0.00047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.392418"
                                 y3="-1.414666"
                                 z3="0.000348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.063519"
                                 y3="-0.725633"
                                 z3="-0.000432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.571647"
                                 y3="0.175945"
                                 z3="-0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.470334"
                                 y3="-0.755244"
                                 z3="-0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.751187"
                                 y3="-0.109155"
                                 z3="-0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.155351"
                                 y3="1.511573"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.999767"
                                 y3="-0.219446"
                                 z3="-0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.592283"
                                 y3="-1.840092"
                                 z3="-0.000294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.783914"
                                 y3="2.402995"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.723917"
                                 y3="0.632195"
                                 z3="0.000534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 3 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.12339999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,9,6,8,5,4,2,3,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,8.1,9.1/rA:13SO1O1O1NC3C3C3C3C3HHH/rB:;;;s2s3;;s6;s1s5s7;s1s6;s4s6;s7;s9;s10;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0918541 0.7650591 0.5601823</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= 2485 NPrTT= 12779 LenC2= 2300 LenP2D= 8182.</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= 114 RedAO= T EigKep= 1.99D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13.</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">-869.653208952195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.566067912007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.087141040188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.336882603887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.770814691880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.900795749770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.436086854117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.787453820040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.886658070270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.731733949998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055719870042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.991169198611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259435248613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.039233771520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048064572909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.049097699746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009863928226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051475703569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002378003824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051547678347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071974778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051566391381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018713034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051567553767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001162386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051610290499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042736732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051609325510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000964989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051610369307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001043797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051610268407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000100900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051610418929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051610424440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051610424856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051610424901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.051610424899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-870.051610425</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.670455188239e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.168047763470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.722279051575e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22482830.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59344 IEndB=       59344 NGot=  2818572288 MDV=  2797025655</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2797025655 LenY=  2797012218</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=   6555 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=    13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     14 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=1111111111111</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= 2818572040 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=22467315.</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= 6555 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 0 Test12= 7.05D-15 2.38D-09 XBig12= 4.54D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 1 Test12= 7.05D-15 2.38D-09 XBig12= 3.24D+02 5.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 7.05D-15 2.38D-09 XBig12= 1.09D+00 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 7.05D-15 2.38D-09 XBig12= 2.81D-03 8.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 7.05D-15 2.38D-09 XBig12= 1.47D-06 1.44D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 7.05D-15 2.38D-09 XBig12= 2.10D-10 1.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.05D-15 2.38D-09 XBig12= 5.15D-14 4.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 211 with 42 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 90.12 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">133.959 3.872 104.363 0.003 -0.004 32.043</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.892 50.138 310.147 0.010 -0.017 45.578</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">PT201.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T01:04:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-88.18282 -18.82109 -18.82043 -18.79284 -14.23704 -10.02011 -10.01930 -9.99496 -9.97330 -9.97283 -7.78353 -5.80544 -5.80047 -5.79526 -1.13031 -0.98332 -0.97543 -0.87409 -0.77065 -0.74286 -0.67769 -0.60520 -0.54629 -0.53700 -0.51044 -0.49223 -0.46433 -0.45267 -0.42860 -0.41172 -0.40482 -0.38764 -0.36982 -0.36289 -0.28972 -0.28107 -0.27735 -0.27421 -0.25921 -0.23608</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="74">-0.16273 -0.13068 -0.06665 -0.05535 -0.00800 0.00861 0.05143 0.08006 0.10076 0.10873 0.13329 0.15635 0.18410 0.18940 0.21950 0.22316 0.25881 0.26708 0.27435 0.29605 0.29729 0.31756 0.33873 0.35009 0.38105 0.38711 0.39232 0.39272 0.43319 0.44832 0.47787 0.49964 0.50216 0.51422 0.52727 0.54875 0.57191 0.59629 0.59875 0.65486 0.68704 0.69330 0.71192 0.71306 0.74552 0.78486 0.79224 0.82846 0.88822 0.90784 0.91500 0.97378 1.01524 1.11404 1.18329 1.27612 1.32593 1.51941 1.62961 1.72145 5.02782 5.06202 5.16135 7.36828 22.24302 22.43116 22.49605 22.58935 22.66858 31.31289 41.42749 41.49124 41.53229 191.62661</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O O N C C C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">0.424075 -0.187850 -0.202625 -0.184773 0.084258 0.507899 -0.285685 -0.101472 -0.688507 -0.167972 0.328907 0.296005 0.177741</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">S O O O N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.424075 -0.187850 -0.202625 -0.184773 0.084258 0.507899 0.043221 -0.101472 -0.392502 0.009769</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">-1.09954851e+00 1.74201575e+00 -7.77686372e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.33958553e+02 3.87164729e+00 1.04363255e+02 2.71316365e-03 -3.72533423e-03 3.20425014e+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">-7.0966 -4.1992 -0.0021 -0.0019 -0.0013 12.7100 73.4872 126.2434 126.5449</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="33">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="33">73.4018 126.2431 126.5437 157.2157 218.0252 287.5821 364.2233 414.7425 434.7332 453.8372 593.1423 633.0718 680.5413 715.1614 718.9161 785.9778 807.2853 926.8049 950.3342 984.5470 1027.5454 1154.8361 1182.7659 1217.8075 1356.7411 1365.3844 1409.2591 1458.6004 1534.0511 1611.7214 2897.4365 3207.2149 3214.4328</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">15.0348 12.2145 7.6001 4.1732 9.6599 3.1002 11.3194 9.5188 5.8579 14.5930 2.8938 9.1201 9.8443 8.2005 6.1686 1.3193 5.1534 1.3714 4.5028 1.8162 4.2170 1.6805 1.3535 10.1123 11.6254 1.5712 3.7412 6.0227 6.9200 7.3841 1.0860 1.0960 1.0955</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0477 0.1147 0.0717 0.0608 0.2705 0.1511 0.8847 0.9647 0.6523 1.7709 0.5998 2.1536 2.6862 2.4712 1.8784 0.4802 1.9788 0.6940 2.3960 1.0372 2.6234 1.3204 1.1156 8.8360 12.6082 1.7258 4.3777 7.5494 9.5948 11.3012 5.3718 6.6421 6.6690</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">2.0855 5.5422 7.1419 0.5409 3.8947 7.7397 4.6742 1.8865 0.4231 1.3654 17.3575 22.7080 6.4788 8.3856 27.6894 45.3464 16.2346 17.0664 3.7264 12.6926 29.1060 113.5538 52.2249 233.3029 105.2671 13.4476 14.1501 24.7318 56.2469 226.3271 105.7360 16.1543 1.9001</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">16 8 8 8 7 6 6 6 6 6 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1287">0.00 0.00 0.11 0.00 0.00 0.52 0.00 0.00 -0.69 0.00 0.00 -0.35 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.23 0.00 0.00 0.10 0.01 -0.16 0.01 0.41 0.08 0.00 -0.05 0.29 0.00 -0.48 0.29 0.01 0.12 0.06 0.00 0.01 -0.16 -0.01 0.01 -0.18 -0.01 0.01 -0.15 0.00 0.03 -0.16 0.00 -0.08 0.15 -0.01 0.03 -0.18 -0.01 0.02 -0.17 0.00 0.18 0.38 -0.02 0.00 0.00 0.21 -0.01 0.00 0.13 0.00 -0.01 -0.11 0.01 -0.01 0.38 0.00 0.00 -0.02 0.00 0.00 -0.30 0.00 0.00 -0.31 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 -0.44 0.00 0.00 -0.01 0.00 -0.01 -0.59 0.00 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.29 0.00 0.00 -0.26 0.00 0.00 0.14 0.00 0.00 0.22 0.00 0.00 -0.38 0.00 0.00 0.35 0.00 0.00 0.69 0.15 -0.18 0.00 0.17 0.00 0.00 -0.33 0.25 0.00 0.32 -0.06 0.00 -0.14 -0.02 0.00 -0.08 0.20 0.00 -0.24 0.01 0.00 -0.17 -0.16 0.00 0.11 0.14 0.00 -0.02 0.05 0.00 -0.48 0.03 0.00 0.26 0.25 0.00 -0.23 -0.13 0.00 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 -0.27 0.00 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 -0.38 0.00 0.00 0.82 -0.21 0.08 0.00 0.49 -0.20 0.00 0.18 -0.20 0.00 0.10 0.01 0.00 0.19 -0.20 0.00 -0.16 0.20 0.00 -0.15 0.14 0.00 0.00 -0.09 0.00 -0.18 0.19 0.00 -0.13 0.08 0.00 -0.37 0.16 0.00 -0.14 0.22 0.00 -0.27 -0.03 0.00 0.27 0.04 0.00 0.05 0.04 0.00 0.11 -0.03 0.00 -0.34 -0.28 0.00 0.05 0.03 0.00 -0.19 0.11 0.00 -0.08 0.18 0.00 0.02 0.07 0.00 0.06 0.11 0.00 -0.31 -0.26 0.00 -0.06 0.18 0.00 0.25 0.26 0.00 -0.40 -0.34 0.00 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 0.15 0.00 0.00 0.21 0.00 0.00 -0.45 0.00 0.00 -0.23 0.00 0.00 0.03 0.00 0.00 0.52 0.00 0.00 -0.57 0.00 0.00 -0.10 0.09 0.39 0.00 0.21 -0.32 0.00 -0.49 0.06 0.00 -0.12 -0.03 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0.02 -0.05 0.00 -0.51 0.28 0.00 -0.27 -0.05 0.00 -0.13 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.35 0.00 0.00 -0.01 0.00 0.05 0.13 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 -0.27 -0.55 0.00 0.01 -0.04 0.00 0.03 -0.03 0.00 0.63 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.66 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.11 -0.98 0.00 0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.07 0.00 0.00 0.00 0.00 0.01 0.12 0.00 0.57 -0.81 0.00 0.00 0.00 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="13">16 8 8 8 7 6 6 6 6 6 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="13">31.97207 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">156.98336</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">862.74719 2358.95655 3221.70365</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99991 -0.01317 -2.0E-5 0.01317 0.99991 9.0E-5 1.0E-5 -9.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.10039 0.03672 0.02688</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.09185 0.76506 0.56018</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">197922.9</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="33">105.61 181.64 182.07 226.20 313.69 413.77 524.04 596.72 625.48 652.97 853.40 910.85 979.15 1028.96 1034.36 1130.85 1161.50 1333.46 1367.32 1416.54 1478.41 1661.55 1701.73 1752.15 1952.05 1964.48 2027.61 2098.60 2207.15 2318.90 4168.76 4614.46 4624.85</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.075385</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.084208</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.085153</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.040537</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-869.976226</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-869.967402</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-869.966458</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-870.011073</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">52.842</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">31.536</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">93.901</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.062</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.262</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">51.064</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">25.575</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">22.577</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.060</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.003</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.998</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.583</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.975</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.488</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.546</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.104</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.438</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.910</scalar>
                        </list>
                        <list>
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</module>
