<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100818</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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="0.6205"
                        y3="-1.7278"
                        z3="0.0003"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1448"
                        y3="0.9608"
                        z3="-0.0003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2133"
                        y3="-1.2333"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.5556"
                        y3="-0.1557"
                        z3="0.0001"/>
                  <atom elementType="N" id="a5" x3="0.4177" y3="2.1498" z3="0.0004"/>
                  <atom elementType="C" id="a6" x3="0.7544" y3="0.8378" z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1520"
                        y3="-0.1995"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1009"
                        y3="0.3718"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1722"
                        y3="-1.0038"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.9777"
                        y3="1.0073"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.0614"
                        y3="-1.6184"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.5453"
                        y3="2.4725"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1131"
                        y3="2.8902"
                        z3="0.0004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
               </bondArray>
               <formula concise="C 4 H 4 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.12</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/C4H4N2O2S/c5-3-1-2-9-4(3)6(7)8/h1-2H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:13SO1O1NNC3C3C3C3HHHH/rB:;;s2s3;;s5;s1s4s6;s6;s1s8;s8;s9;s5;s5;/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-24668.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=000100818.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">000100818</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 14 14 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 2 2 0 0 0 0 1 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 5 5 6 6 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">7 9 4 4 7 6 12 13 7 8 9 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.7124 1.7123 1.2624 1.2625 1.4043 1.3545 1.0156 1.0158 1.3775 1.4249 1.3774 1.0829 1.0809</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">7 2 2 3 6 6 12 5 5 7 1 1 4 6 6 9 1 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">9 3 7 7 12 13 13 7 8 8 4 6 6 9 10 10 8 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">91.8019 120.7812 119.6089 119.6099 122.9192 122.4019 114.6789 124.4595 123.4831 112.0574 118.6023 112.0379 129.3598 112.0569 124.9758 122.9673 112.046 120.3354 127.6187</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 7 7 2 2 3 3 12 12 13 13 5 5 8 8 5 5 7 7 6 6 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">7 7 9 9 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">4 6 8 11 1 6 1 6 7 8 7 8 1 4 1 4 9 10 9 10 1 11 1 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">179.9803 -0.0092 0.0017 -179.9936 -179.983 0.0045 -0.0097 179.9778 -0.0058 -179.9922 179.989 0.0026 -179.9735 0.0383 0.0142 -179.9739 179.9749 -0.0113 -0.013 -179.9992 0.006 -179.9991 179.9925 -0.0126</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= 2211 NPrTT= 11226 LenC2= 2110 LenP2D= 7623.</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= 106 RedAO= T EigKep= 1.24D-03 NBF= 106</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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">0.01635 0.01840 0.01887 0.02008 0.02128 0.02159 0.02221 0.02290 0.02293 0.10195 0.11950 0.15357 0.16013 0.16031 0.22189 0.22579 0.24173 0.25006 0.25851 0.28076 0.33100 0.35646 0.35932 0.38030 0.40515 0.41545 0.45036 0.45238 0.50736 0.55252 0.59980 0.69525 0.74165</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.76103910D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080776 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000113 0.00000099</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">3.42821 3.38811 2.49804 2.45565 2.65976 2.58627 1.94320 1.92110 2.67984 2.74169 2.60936 2.06495 2.05783 1.54062 2.15153 2.05053 2.08113 2.03364 2.11499 2.13456 2.16501 2.17926 1.93891 2.10215 1.97457 2.20646 1.98051 2.14768 2.15500 1.99015 2.06827 2.22476 -3.14155 0.00007 -0.00004 3.14155 3.14133 -0.00030 -0.00002 3.14153 -0.00007 3.14151 -3.14156 0.00002 3.14150 -0.00006 -0.00008 3.14154 -3.14153 0.00004 0.00005 -3.14157 0.00001 -3.14159 -3.14156 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="56">-0.00056 -0.00052 0.00057 -0.00086 0.00039 0.00005 -0.00032 0.00011 0.00012 0.00001 0.00055 0.00001 0.00006 0.00035 -0.00008 -0.00024 0.00031 0.00017 0.00018 -0.00035 -0.00020 0.00007 0.00013 0.00009 -0.00014 0.00005 -0.00020 0.00014 0.00006 -0.00013 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="56">-0.00006 -0.00003 0.00006 -0.00009 -0.00015 0.00000 0.00006 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 -0.00003 0.00002 -0.00006 0.00006 0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00015 -0.00002 0.00016 0.00000 -0.00002 0.00002 -0.00001 -0.00008 0.00009 0.00001 0.00000 0.00000 0.00000 -0.00016 -0.00015 0.00012 0.00013 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="56">-0.00263 -0.00229 0.00015 -0.00138 0.00095 0.00007 -0.00082 0.00026 0.00001 -0.00014 0.00132 -0.00004 0.00009 0.00138 -0.00023 -0.00083 0.00106 0.00176 0.00123 -0.00298 -0.00064 0.00005 0.00059 0.00022 -0.00068 0.00047 -0.00078 0.00073 0.00005 -0.00051 0.00035 0.00016 -0.00015 -0.00015 0.00009 0.00005 0.00047 0.00046 0.00005 0.00005 0.00022 0.00025 -0.00001 0.00001 0.00019 0.00019 0.00017 0.00017 -0.00012 -0.00006 -0.00010 -0.00004 -0.00001 0.00003 -0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="56">-0.00269 -0.00233 0.00021 -0.00147 0.00080 0.00007 -0.00076 0.00026 0.00000 -0.00019 0.00131 -0.00006 0.00007 0.00139 -0.00029 -0.00078 0.00107 0.00173 0.00125 -0.00298 -0.00061 0.00000 0.00061 0.00007 -0.00070 0.00063 -0.00078 0.00072 0.00007 -0.00052 0.00027 0.00025 -0.00014 -0.00014 0.00009 0.00005 0.00031 0.00032 0.00018 0.00018 0.00021 0.00023 -0.00001 0.00001 0.00018 0.00018 0.00016 0.00016 -0.00011 -0.00006 -0.00010 -0.00004 -0.00001 0.00003 -0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="56">3.42552 3.38579 2.49825 2.45418 2.66057 2.58634 1.94244 1.92136 2.67985 2.74150 2.61067 2.06489 2.05790 1.54202 2.15124 2.04975 2.08220 2.03537 2.11623 2.13158 2.16440 2.17926 1.93952 2.10222 1.97388 2.20709 1.97973 2.14839 2.15506 1.98963 2.06854 2.22501 3.14149 -0.00007 0.00004 -3.14158 -3.14155 0.00002 0.00015 -3.14147 0.00014 -3.14145 -3.14156 0.00003 -3.14151 0.00011 0.00008 -3.14148 3.14154 -0.00002 -0.00005 3.14158 -0.00001 -3.14156 3.14155 0.00000</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">0.000858 0.000227 0.002864 0.000808</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">-4.350320e-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 5 5 6 6 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">7 9 4 4 7 6 12 13 7 8 9 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.8141 1.7929 1.3219 1.2995 1.4075 1.3686 1.0283 1.0166 1.4181 1.4508 1.3808 1.0927 1.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =   -0.0006|-DE/DX =   -0.0005|-DE/DX =    0.0006|-DE/DX =   -0.0009|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0001</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">7 2 2 3 6 6 12 5 5 7 1 1 4 6 6 9 1 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">9 3 7 7 12 13 13 7 8 8 4 6 6 9 10 10 8 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">88.2713 123.2734 117.4866 119.24 116.5189 121.1799 122.3013 124.0457 124.8627 111.0916 120.4443 113.1348 126.4209 113.4749 123.0528 123.4723 114.0273 118.5033 127.4694</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</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 7 7 2 2 3 3 12 12 13 13 5 5 8 8 5 5 7 7 6 6 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">7 7 9 9 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">4 6 8 11 1 6 1 6 7 8 7 8 1 4 1 4 9 10 9 10 1 11 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">180.0024 0.0041 -0.0025 -180.0023 -180.0152 -0.0172 -0.0013 -180.0033 -0.0039 -180.0047 -179.9979 0.0013 -180.0054 -0.0036 -0.0047 -180.0028 180.0036 0.0023 0.0028 180.0015 0.0003 -179.9999 180.0016</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.6205"
                                 y3="-1.7278"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.1448"
                                 y3="0.9608"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.2133"
                                 y3="-1.2333"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.5556"
                                 y3="-0.1557"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.4177" y3="2.1498" z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.7544" y3="0.8378" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1520"
                                 y3="-0.1995"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1009"
                                 y3="0.3718"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1722"
                                 y3="-1.0038"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.9777"
                                 y3="1.0073"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.0614"
                                 y3="-1.6184"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.5453"
                                 y3="2.4725"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.1131"
                                 y3="2.8902"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.12</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O2S/c5-3-1-2-9-4(3)6(7)8/h1-2H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:13SO1O1NNC3C3C3C3HHHH/rB:;;s2s3;;s5;s1s4s6;s6;s1s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 3.856871 0.000000 2.876622 2.195169 0.000000 2.684569 1.262430 1.262454 0.000000 3.882900 2.824912 4.285735 3.034673 0.000000 2.569092 2.901808 3.618936 2.514586 1.354515 0.000000 1.712442 2.305981 2.306014 1.404283 2.417389 1.377517 0.000000 2.569028 4.286361 4.603115 3.694354 2.448356 1.424857 2.324208 0.000000 1.712294 4.743010 4.391501 3.823057 3.608804 2.324144 2.459432 1.377447 0.000000 3.610701 5.122711 5.653916 4.680105 2.803374 2.229752 3.354309 1.082884 2.166415 0.000000 2.443350 5.810059 5.288739 4.843158 4.603095 3.369743 3.512722 2.209854 1.080930 2.627034 0.000000 4.359084 2.200827 4.063887 2.815696 1.015630 2.088412 2.700790 3.378656 4.412422 3.815540 5.453783 0.000000 4.644198 3.786357 5.297942 4.049625 1.015762 2.083509 3.338671 2.705196 4.035459 2.649914 4.911552 1.710194 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1705250 1.4870509 0.8824646</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-9.99195 -9.97156 -9.95622 -9.93601 -7.74524 -5.76716 -5.76134 -5.75614 -1.12877 -0.95703 -0.89661 -0.84610 -0.75563 -0.70233 -0.64315 -0.56556 -0.54443 -0.50017 -0.47979 -0.47356 -0.44524 -0.43778 -0.42057 -0.38866 -0.38142 -0.33458 -0.31454 -0.25416 -0.25191 -0.24821 -0.22486 -0.20738</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="69">-0.11420 -0.04499 -0.00185 0.03013 0.05324 0.06122 0.08901 0.10292 0.13070 0.14635 0.17150 0.19712 0.22774 0.25096 0.25414 0.26736 0.29496 0.30071 0.32434 0.33707 0.34631 0.36842 0.38765 0.39073 0.41129 0.43210 0.45231 0.46564 0.48510 0.49747 0.54249 0.54304 0.56833 0.58419 0.59834 0.61531 0.65847 0.68507 0.73042 0.73447 0.75718 0.80520 0.84057 0.86043 0.87405 0.89901 0.93041 1.00931 1.04136 1.11930 1.13519 1.29776 1.37801 1.39585 1.57407 1.78691 5.06688 5.11379 5.23367 7.41105 22.28279 22.47644 22.61957 22.69630 31.35763 31.46442 41.47987 41.59259 191.68044</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="106">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="106">O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="106">-88.13998 -18.78098 -18.77769 -14.20752 -14.03947 -9.99195 -9.97156 -9.95622 -9.93601 -7.74524 -5.76716 -5.76134 -5.75614 -1.12877 -0.95703 -0.89661 -0.84610 -0.75563 -0.70233 -0.64315 -0.56556 -0.54443 -0.50017 -0.47979 -0.47356 -0.44524 -0.43778 -0.42057 -0.38866 -0.38142 -0.33458 -0.31454 -0.25416 -0.25191 -0.24821 -0.22486 -0.20738 -0.11420 -0.04499 -0.00185 0.03013 0.05324 0.06122 0.08901 0.10292 0.13070 0.14635 0.17150 0.19712 0.22774 0.25096 0.25414 0.26736 0.29496 0.30071 0.32434 0.33707 0.34631 0.36842 0.38765 0.39073 0.41129 0.43210 0.45231 0.46564 0.48510 0.49747 0.54249 0.54304 0.56833 0.58419 0.59834 0.61531 0.65847 0.68507 0.73042 0.73447 0.75718 0.80520 0.84057 0.86043 0.87405 0.89901 0.93041 1.00931 1.04136 1.11930 1.13519 1.29776 1.37801 1.39585 1.57407 1.78691 5.06688 5.11379 5.23367 7.41105 22.28279 22.47644 22.61957 22.69630 31.35763 31.46442 41.47987 41.59259 191.68044</array>
                     <matrix cols="106"
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                        <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   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">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="106">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="106">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   N  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="106">0.74104 1.22735 0.97751 1.00690 1.11016 0.77724 1.79188 1.79898 1.80691 0.21091 0.20962 0.20888 0.62844 0.72357 0.81710 0.27197 0.44467 0.80701 1.13264 0.85895 0.97849 0.92802 1.25306 0.99118 1.08728 0.39950 0.23582 0.39350 1.13268 0.85889 0.98408 0.92645 1.23122 1.01504 1.07239 0.37616 0.24923 0.37950 1.15950 0.83057 0.89233 0.57350 1.00871 0.96397 1.00142 0.14997 0.02509 0.29356 1.15901 0.83138 0.81711 0.74255 1.01798 0.95766 1.19190 0.23958 0.16967 0.52150 1.17434 0.81412 0.77390 0.20047 0.94225 0.86449 0.79904 -0.10678 -0.08917 0.16064 1.17401 0.81417 0.73806 0.55435 0.81940 0.89533 0.99177 -0.00910 0.04841 0.29755 1.17428 0.81421 0.74916 0.47866 0.91215 0.91101 0.83516 0.10049 0.03867 0.24692 1.17434 0.81417 0.76311 0.63534 0.90737 0.93741 0.79960 0.11141 0.08588 0.28837 0.51343 0.22435 0.50913 0.20437 0.47891 0.16077 0.49455 0.18831</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.2051 2.7971 0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8064</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.7124 -50.7797 -60.5529</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9219 -0.0038 0.0033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0307 6.9019 -2.8712 -0.9219 -0.0038 0.0033</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.5318 63.1085 -0.0069 14.0887 11.1896 -0.0025 -13.7889 8.7635 0.0070 -0.0017</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-865.0704 -531.3617 -63.0462 8.8795 -0.0253 26.4683 0.0311 0.0082 0.0015 -228.3745 -161.9430 -124.1172 0.0063 -0.0051 8.9255</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="0.636196"
                                 y3="-1.852876"
                                 z3="-0.000367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.093716"
                                 y3="1.090242"
                                 z3="0.000645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.28612"
                                 y3="-1.208434"
                                 z3="-0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.570546"
                                 y3="-0.123729"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.393421"
                                 y3="2.170402"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.755958"
                                 y3="0.850698"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.16679"
                                 y3="-0.226138"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.123563"
                                 y3="0.366354"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.219237"
                                 y3="-1.011143"
                                 z3="-0.000262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.991112"
                                 y3="1.030735"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.127342"
                                 y3="-1.61212"
                                 z3="-0.00037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.615439"
                                 y3="2.369394"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.09268"
                                 y3="2.908316"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.12</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O2S/c5-3-1-2-9-4(3)6(7)8/h1-2H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:13SO1O1NNC3C3C3C3HHHH/rB:;;s2s3;;s5;s1s4s6;s6;s1s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.014270 0.000000 2.992530 2.306715 0.000000 2.803509 1.321905 1.299474 0.000000 4.030596 2.711567 4.312363 3.019967 0.000000 2.706225 2.859724 3.673453 2.522325 1.368595 0.000000 1.814128 2.333646 2.335908 1.407487 2.461146 1.418111 0.000000 2.671562 4.278955 4.682442 3.726476 2.499596 1.450839 2.365748 0.000000 1.792912 4.797644 4.509675 3.892295 3.668219 2.368045 2.511843 1.380815 0.000000 3.723015 5.085176 5.732630 4.705476 2.836695 2.242393 3.398834 1.092723 2.182900 0.000000 2.502753 5.878964 5.428493 4.928028 4.667097 3.418909 3.573829 2.218543 1.088958 2.646364 0.000000 4.403880 1.954874 3.948674 2.669811 1.028298 2.046257 2.634023 3.393273 4.411737 3.846976 5.464510 0.000000 4.783025 3.668584 5.325779 4.035600 1.016602 2.084988 3.378027 2.743044 4.078147 2.670085 4.957236 1.791119 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0424885 1.4409965 0.8449064</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= 105 105 105 106 106 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= 2211 NPrTT= 11226 LenC2= 2109 LenP2D= 7571.</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= 106 RedAO= T EigKep= 1.31D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 105 105 105 105 105 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">-811.828578599379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.940738534188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112159934809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.090858134653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150119600464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.468355094279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.622503040374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.080235572332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.611880478053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.142226721699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061991149367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.149826672086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007599950387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151308252795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001481580710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151407443208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099190412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151418159615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010716407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151418770977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000611363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151462973022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044202045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151462733009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000240013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151462984747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151463050868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151463083223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151463083644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151463083656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151463083680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.151463083677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-812.151463084</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.101759722768e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.959863128141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.153889537140e+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=17064388.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53556 IEndB=       53556 NGot=   939524096 MDV=   923387585</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387585 LenY=   923375908</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=   5671 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">2.44126962e+00 1.10048036e+00 5.47703561e-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 7 7 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010658421 -0.070884523 0.000003173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014474673 0.058948864 0.000012679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015095130 -0.047199217 0.000018850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017045571 -0.004123171 -0.000037223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000974664 0.030229207 -0.000000878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004076399 0.029844270 0.000011055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021764422 0.004068773 0.000011310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014929622 -0.001554704 0.000011819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022405296 0.010193557 -0.000013393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003263709 0.005524947 -0.000004769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003672394 -0.002700934 0.000001830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008571636 -0.008878620 -0.000008291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006145957 -0.003468450 -0.000006162</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070884523</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019607340</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">-812.168228510480</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168759826455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000531315975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168649054308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000110772147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168767191929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118137621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168769305515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002113586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168772955476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003649961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168898187288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125231811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168898221030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168898019927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000201104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168898247649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168898301224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168898302355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168898302544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168898302574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168898302568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-812.168898303</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.093667564815e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.934466697181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.032625669267e+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=17064388.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53556 IEndB=       53556 NGot=   939524096 MDV=   923387585</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387585 LenY=   923375908</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=   5671 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="106">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="106">O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="106">-88.146274 -18.783461 -18.782650 -14.200594 -14.045659 -10.001491 -9.983606 -9.967148 -9.946233 -7.747087 -5.769439 -5.764624 -5.757768 -1.087813 -0.932375 -0.886628 -0.825403 -0.746350 -0.696556 -0.637650 -0.563543 -0.536468 -0.503774 -0.477783 -0.457934 -0.438998 -0.434107 -0.421407 -0.377823 -0.374182 -0.342022 -0.310359 -0.251018 -0.247320 -0.247042 -0.228161 -0.211343 -0.123704 -0.056291 -0.032912 0.018091 0.020088 0.052126 0.077399 0.090135 0.114305 0.136640 0.157429 0.195284 0.207671 0.241427 0.245029 0.254599 0.277318 0.301923 0.324725 0.336567 0.341285 0.373072 0.386043 0.391714 0.398626 0.413632 0.428720 0.453006 0.483974 0.499036 0.534925 0.539547 0.566895 0.573463 0.591932 0.607891 0.640752 0.678952 0.718190 0.733895 0.758845 0.813391 0.832013 0.866200 0.887379 0.901981 0.936817 1.010956 1.057177 1.105397 1.155341 1.287621 1.381679 1.404693 1.560171 1.739297 5.064333 5.094042 5.197534 7.390421 22.271852 22.469409 22.598093 22.666979 31.360472 31.459240 41.464845 41.563221 191.648223</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="106">121.096018 29.117664 29.117403 22.047157 22.045908 15.957389 15.953623 15.955417 15.955337 18.393020 17.454714 17.460693 17.472211 2.450945 2.752602 1.896265 1.873565 2.022380 2.143412 1.948144 1.487794 1.741768 1.703803 2.164626 1.619495 1.893239 2.015954 1.721073 1.254945 1.710760 2.025403 1.512298 2.180277 1.764565 2.402350 2.550840 1.820320 2.338135 1.947268 2.132563 1.864981 2.595307 1.485973 2.648068 1.703894 1.670086 2.097429 1.790601 1.548520 2.141246 2.195644 1.556716 1.335749 1.666192 1.399214 1.548149 1.545206 2.323798 2.310671 1.553927 1.950759 2.372983 2.458280 2.822022 2.255213 2.034581 2.326850 2.552877 2.439034 2.261111 2.474482 2.484188 2.444564 2.639537 2.697369 2.502583 2.361141 2.647109 2.669990 2.698343 2.745246 2.853398 2.683099 2.945861 2.916613 3.073663 2.656194 2.693002 2.760230 3.777299 3.738779 4.961956 5.359043 13.834999 13.884468 13.869913 29.779901 57.409575 57.402333 57.404719 57.386297 80.065142 80.071367 105.851950 105.839185 495.256399</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.093667564815D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT310.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T04:44:56.000+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 N N C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.439865 -0.258434 -0.225651 0.101385 -0.648341 0.466697 -0.323966 -0.260718 -0.517008 0.262218 0.286493 0.360321 0.317139</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="32">-10.00149 -9.98361 -9.96715 -9.94623 -7.74709 -5.76944 -5.76462 -5.75777 -1.08781 -0.93238 -0.88663 -0.82540 -0.74635 -0.69656 -0.63765 -0.56354 -0.53647 -0.50377 -0.47778 -0.45793 -0.43900 -0.43411 -0.42141 -0.37782 -0.37418 -0.34202 -0.31036 -0.25102 -0.24732 -0.24704 -0.22816 -0.21134</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="69">-0.12370 -0.05629 -0.03291 0.01809 0.02009 0.05213 0.07740 0.09014 0.11430 0.13664 0.15743 0.19528 0.20767 0.24143 0.24503 0.25460 0.27732 0.30192 0.32473 0.33657 0.34128 0.37307 0.38604 0.39171 0.39863 0.41363 0.42872 0.45301 0.48397 0.49904 0.53492 0.53955 0.56690 0.57346 0.59193 0.60789 0.64075 0.67895 0.71819 0.73390 0.75884 0.81339 0.83201 0.86620 0.88738 0.90198 0.93682 1.01096 1.05718 1.10540 1.15534 1.28762 1.38168 1.40469 1.56017 1.73930 5.06433 5.09404 5.19753 7.39042 22.27185 22.46941 22.59809 22.66698 31.36047 31.45924 41.46484 41.56322 191.64822</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="106">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="106">O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="106">-88.14627 -18.78346 -18.78265 -14.20059 -14.04566 -10.00149 -9.98361 -9.96715 -9.94623 -7.74709 -5.76944 -5.76462 -5.75777 -1.08781 -0.93238 -0.88663 -0.82540 -0.74635 -0.69656 -0.63765 -0.56354 -0.53647 -0.50377 -0.47778 -0.45793 -0.43900 -0.43411 -0.42141 -0.37782 -0.37418 -0.34202 -0.31036 -0.25102 -0.24732 -0.24704 -0.22816 -0.21134 -0.12370 -0.05629 -0.03291 0.01809 0.02009 0.05213 0.07740 0.09014 0.11430 0.13664 0.15743 0.19528 0.20767 0.24143 0.24503 0.25460 0.27732 0.30192 0.32473 0.33657 0.34128 0.37307 0.38604 0.39171 0.39863 0.41363 0.42872 0.45301 0.48397 0.49904 0.53492 0.53955 0.56690 0.57346 0.59193 0.60789 0.64075 0.67895 0.71819 0.73390 0.75884 0.81339 0.83201 0.86620 0.88738 0.90198 0.93682 1.01096 1.05718 1.10540 1.15534 1.28762 1.38168 1.40469 1.56017 1.73930 5.06433 5.09404 5.19753 7.39042 22.27185 22.46941 22.59809 22.66698 31.36047 31.45924 41.46484 41.56322 191.64822</array>
                        <matrix cols="106"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="106">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00015 0.00192 0.00000 0.00076 -0.00045 0.00513 0.01668 -0.00223 0.02242 0.00649 0.00821 -0.00669 -0.00716 -0.00470 0.00000 0.00513 -0.00314 -0.00016 0.00000 -0.00205 -0.01220 0.00000 0.00000 0.00000 -0.00025 -0.00213 0.00000 0.00000 0.00000 0.00261 -0.00003 0.01561 0.00114 0.00373 0.00112 -0.00300 -0.00204 -0.00170 -0.00221 -0.00383 -0.00231 0.00017 0.00000 -0.00482 0.00000 -0.00372 0.00000 -0.00107 0.00551 0.00000 -0.00565 -0.00273 0.00712 0.01041 0.00508 0.00000 0.00124 0.00301 0.00000 0.00000 0.00026 0.00172 0.00359 0.00269 0.00000 0.00539 0.00001 0.00848 -0.01388 -0.00577 0.00739 0.00744 0.00254 -0.00831 0.00795 -0.00663 0.00560 -0.00313 0.00451 -0.00283 0.00392 -0.00188 0.00182 0.00000 -0.00219 0.00068 0.10867 -0.00138 -0.00024 0.00000 -0.00033 -0.00047 0.00002 -0.00020 -0.00027 -1.52079 0.67074 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.5557 2.5982 -0.0008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0518</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.5455 -50.8235 -61.2569</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2795 0.0014 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6702 7.0517 -3.3816 -0.2795 0.0014 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.1464 61.5705 0.0060 15.2339 11.3884 -0.0048 -13.7657 9.9650 0.0010 0.0060</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-881.7476 -576.1178 -64.3793 18.2759 0.0462 40.9595 -0.0435 0.0436 -0.0558 -237.2843 -166.5290 -132.4252 -0.0171 0.0135 12.8698</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">-812.1688983</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.432E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.283E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.7286838,5.2427963,-2.5141125,-0.2078098,0.0010188,-0.0003659</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H4N2O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.5792023 1.0221963 -0.0003323</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="0.63619593"
                        y3="-1.85287628"
                        z3="-0.00036657">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000291321 0.000968391 0.000001950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000168951 0.000546130 -0.000015969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000343790 0.000797022 -0.000007571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000571003 -0.001519830 0.000028288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000356060 -0.000446861 -0.000002978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000272859 -0.000194438 0.000001393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000278226 -0.000384321 -0.000010218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008206 0.000710284 -0.000001888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000417874 -0.000898155 -0.000000873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000032732 -0.000017705 0.000000506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000055660 -0.000028873 -0.000000071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000360039 0.000200502 0.000007457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000128944 0.000267853 -0.000000026</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.09371586"
                        y3="1.09024224"
                        z3="0.00064514"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.28611966"
                        y3="-1.20843409"
                        z3="-0.00007312"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.57054575"
                        y3="-0.12372869"
                        z3="0.00008813"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.39342119"
                        y3="2.17040181"
                        z3="0.00018543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.75595779"
                        y3="0.85069778"
                        z3="0.00004873"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1667897"
                        y3="-0.22613849"
                        z3="-0.00002988"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.12356318"
                        y3="0.36635405"
                        z3="-0.00005184"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.21923724"
                        y3="-1.01114276"
                        z3="-0.00026179"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.99111211"
                        y3="1.03073455"
                        z3="0.00001024"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.12734231"
                        y3="-1.61212023"
                        z3="-0.00036978"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.61543904"
                        y3="2.36939423"
                        z3="0.00016973"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.09268025"
                        y3="2.90831588"
                        z3="0.00020557"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.12</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H4N2O2S/c5-3-1-2-9-4(3)6(7)8/h1-2H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:13SO1O1NNC3C3C3C3HHHH/rB:;;s2s3;;s5;s1s4s6;s6;s1s8;s8;s9;s5;s5;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100818</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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(C4H4N2O2S)]</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="0.6362"
                        y3="-1.85288"
                        z3="-0.00037"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.09372"
                        y3="1.09024"
                        z3="0.00065"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.28612"
                        y3="-1.20843"
                        z3="-0.00007"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.57055"
                        y3="-0.12373"
                        z3="0.00009"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.39342"
                        y3="2.1704"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.75596"
                        y3="0.8507"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.16679"
                        y3="-0.22614"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.12356"
                        y3="0.36635"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.21924"
                        y3="-1.01114"
                        z3="-0.00026"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.99111"
                        y3="1.03073"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.12734"
                        y3="-1.61212"
                        z3="-0.00037"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.61544"
                        y3="2.36939"
                        z3="0.00017"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.09268"
                        y3="2.90832"
                        z3="0.00021"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
               </bondArray>
               <formula concise="C 4 H 4 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.12</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/C4H4N2O2S/c5-3-1-2-9-4(3)6(7)8/h1-2H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:13SO1O1NNC3C3C3C3HHHH/rB:;;s2s3;;s5;s1s4s6;s6;s1s8;s8;s9;s5;s5;/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-27273.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=000100818-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100818</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 14 14 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 2 2 0 0 0 0 1 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">0.001577 0.000441 0.004667 0.001392</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">-6.200365e-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">509.6684839037</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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="0.636196"
                                 y3="-1.852876"
                                 z3="-0.000367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.093716"
                                 y3="1.090242"
                                 z3="0.000645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.28612"
                                 y3="-1.208434"
                                 z3="-0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.570546"
                                 y3="-0.123729"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.393421"
                                 y3="2.170402"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.755958"
                                 y3="0.850698"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.16679"
                                 y3="-0.226138"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.123563"
                                 y3="0.366354"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.219237"
                                 y3="-1.011143"
                                 z3="-0.000262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.991112"
                                 y3="1.030735"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.127342"
                                 y3="-1.61212"
                                 z3="-0.00037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.615439"
                                 y3="2.369394"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.09268"
                                 y3="2.908316"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.12</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O2S/c5-3-1-2-9-4(3)6(7)8/h1-2H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:13SO1O1NNC3C3C3C3HHHH/rB:;;s2s3;;s5;s1s4s6;s6;s1s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.014270 0.000000 2.992530 2.306714 0.000000 2.803508 1.321905 1.299473 0.000000 4.030596 2.711567 4.312363 3.019967 0.000000 2.706225 2.859724 3.673454 2.522326 1.368595 0.000000 1.814129 2.333645 2.335908 1.407487 2.461146 1.418111 0.000000 2.671562 4.278955 4.682442 3.726476 2.499596 1.450839 2.365748 0.000000 1.792912 4.797644 4.509675 3.892295 3.668219 2.368045 2.511843 1.380816 0.000000 3.723015 5.085176 5.732631 4.705477 2.836695 2.242393 3.398834 1.092723 2.182901 0.000000 2.502753 5.878963 5.428493 4.928028 4.667097 3.418908 3.573829 2.218543 1.088957 2.646364 0.000000 4.403879 1.954874 3.948674 2.669811 1.028298 2.046257 2.634022 3.393273 4.411736 3.846975 5.464509 0.000000 4.783025 3.668585 5.325779 4.035600 1.016602 2.084988 3.378027 2.743044 4.078148 2.670085 4.957236 1.791119 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H4N2O2S</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="0.988794"
                                 y3="-1.499459"
                                 z3="-0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.374887"
                                 y3="0.691435"
                                 z3="0.00066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.002513"
                                 y3="-1.585025"
                                 z3="-0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.572204"
                                 y3="-0.358866"
                                 z3="0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.225092"
                                 y3="2.344001"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.447493"
                                 y3="1.152078"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.185684"
                                 y3="-0.116829"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.891828"
                                 y3="1.014854"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.319616"
                                 y3="-0.298024"
                                 z3="-0.000247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.571766"
                                 y3="1.870265"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.346608"
                                 y3="-0.660122"
                                 z3="-0.000355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.252058"
                                 y3="2.291681"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.273726"
                                 y3="3.229812"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 4 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.12</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H4N2O2S/c5-3-1-2-9-4(3)6(7)8/h1-2H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:13SO1O1NNC3C3C3C3HHHH/rB:;;s2s3;;s5;s1s4s6;s6;s1s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0424886 1.4409965 0.8449064</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2211 NPrTT= 11226 LenC2= 2109 LenP2D= 7571.</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= 106 RedAO= T EigKep= 1.31D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 105 105 105 105 105 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">-811.855067332280</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.947422254124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092354921844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.034155285013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086733030889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.191268550114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.842886734899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.622580828144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.431312278030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.125107460690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.502526632546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.153248649402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028141188712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.166004213670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012755564268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168655010486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002650796817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168798350530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143340043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168821801516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023450986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168823018243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001216727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168880366719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057348476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168880375044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168880242759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168880409475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168880441582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168880443738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168880443939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168880443961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.168880443975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-812.168880444</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">8.093668205790e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.934466784348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.032625994214e+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=17064560.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53728 IEndB=       53728 NGot=   939524096 MDV=   923387413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387413 LenY=   923375736</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=   5671 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= 939523856 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=17050334.</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= 5671 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= 6.08D-15 2.38D-09 XBig12= 4.95D+02 1.46D+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= 6.08D-15 2.38D-09 XBig12= 4.57D+02 5.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 6.08D-15 2.38D-09 XBig12= 1.48D+00 1.88D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 6.08D-15 2.38D-09 XBig12= 2.72D-03 8.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 6.08D-15 2.38D-09 XBig12= 9.34D-07 1.08D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 6.08D-15 2.38D-09 XBig12= 9.88D-11 1.78D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.08D-15 2.38D-09 XBig12= 1.59D-14 2.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 203 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 83.61 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">110.518 5.249 109.650 -0.009 0.011 30.656</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">266.936 38.152 338.068 -0.027 0.045 42.754</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">PT251.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T04:46:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-88.14627 -18.78345 -18.78265 -14.20060 -14.04566 -10.00149 -9.98361 -9.96714 -9.94623 -7.74708 -5.76944 -5.76462 -5.75776 -1.08781 -0.93238 -0.88663 -0.82540 -0.74635 -0.69656 -0.63765 -0.56354 -0.53647 -0.50377 -0.47778 -0.45793 -0.43900 -0.43411 -0.42141 -0.37782 -0.37418 -0.34202 -0.31036 -0.25102 -0.24732 -0.24704 -0.22816 -0.21135</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="69">-0.12370 -0.05629 -0.03291 0.01809 0.02009 0.05213 0.07741 0.09014 0.11430 0.13664 0.15742 0.19529 0.20767 0.24144 0.24501 0.25468 0.27732 0.30190 0.32474 0.33657 0.34131 0.37308 0.38602 0.39173 0.39863 0.41362 0.42872 0.45305 0.48398 0.49904 0.53491 0.53954 0.56691 0.57343 0.59191 0.60791 0.64075 0.67896 0.71817 0.73387 0.75884 0.81336 0.83200 0.86621 0.88738 0.90193 0.93680 1.01096 1.05718 1.10543 1.15536 1.28762 1.38173 1.40468 1.56018 1.73931 5.06434 5.09406 5.19752 7.39042 22.27185 22.46941 22.59809 22.66698 31.36047 31.45924 41.46485 41.56322 191.64823</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 N N C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">0.361968 -0.287961 -0.232308 0.094040 -0.639104 0.452125 -0.261518 -0.223254 -0.485270 0.256246 0.276039 0.369861 0.319137</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">S O O N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.361968 -0.287961 -0.232308 0.094040 0.049895 0.452125 -0.261518 0.032992 -0.209232</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">2.25313738e+00 1.61876625e+00 -3.31393128e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.10518322e+02 5.24904231e+00 1.09650486e+02 -9.32937902e-03 1.08347416e-02 3.06562498e+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">-8.2039 -6.8117 -0.0033 -0.0032 -0.0011 10.2733 113.8298 154.6573 214.5548</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">113.8276 154.6523 214.5543 244.7086 331.5045 404.7224 425.5587 457.1339 472.4181 565.8108 626.5832 646.3729 670.0372 719.9781 731.4781 749.9362 778.8054 876.1979 979.6714 1042.2487 1095.9090 1140.2497 1236.6554 1286.7209 1328.2167 1461.2103 1474.6214 1552.1633 1615.9363 3177.3433 3234.4241 3405.0040 3654.2815</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">11.3592 6.3594 10.2620 5.8278 4.1921 8.6269 3.8786 1.2166 10.4647 6.0693 2.6765 8.1722 5.2766 11.0069 1.1459 1.7699 5.3987 1.3204 2.1913 10.0862 1.1475 2.2485 4.2027 1.7934 9.7670 5.7179 5.5694 1.4910 3.2838 1.0928 1.0997 1.0548 1.0952</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0867 0.0896 0.2783 0.2056 0.2714 0.8326 0.4138 0.1498 1.3760 1.1448 0.6191 2.0117 1.3957 3.3617 0.3613 0.5865 1.9293 0.5972 1.2391 6.4553 0.8120 1.7225 3.7868 1.7494 10.1519 7.1931 7.1355 2.1164 5.0522 6.5001 6.7782 7.2051 8.6171</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">0.4135 0.0139 3.7351 8.6927 5.5900 2.1800 9.0635 127.5474 0.2096 0.4180 60.1379 13.6350 8.9962 5.0002 83.1322 113.8089 8.9661 2.2425 3.5587 57.0233 27.6304 10.4428 124.7655 12.4516 258.3036 118.5068 12.8009 14.5388 336.4468 3.3075 0.3493 57.9493 76.5488</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">16 8 8 7 7 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1287">0.00 0.00 0.19 0.00 0.00 0.48 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 -0.32 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 -0.47 0.00 0.00 -0.16 0.00 0.00 0.27 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 -0.28 0.00 0.00 -0.10 0.00 0.00 -0.23 0.00 0.00 0.26 0.00 0.00 0.30 0.00 0.00 0.49 0.00 0.00 0.52 0.00 0.00 -0.28 0.00 0.00 -0.10 0.26 -0.06 0.00 0.20 0.23 0.00 -0.44 0.17 0.00 -0.04 0.01 0.00 -0.19 -0.21 0.00 -0.09 -0.13 0.00 0.01 -0.20 0.00 -0.08 0.06 0.00 0.10 0.13 0.00 -0.20 0.16 0.00 0.14 0.26 0.00 -0.20 -0.37 0.00 -0.27 -0.16 0.00 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 0.25 0.00 0.00 -0.22 0.00 0.00 -0.45 0.00 0.00 -0.17 0.00 0.00 0.11 0.00 0.00 -0.20 0.00 0.00 0.28 0.00 0.00 0.33 0.00 0.00 0.62 -0.10 -0.03 0.00 0.10 0.09 0.00 0.19 0.08 0.00 0.13 0.10 0.00 -0.28 -0.16 0.00 0.04 0.03 0.00 0.08 0.03 0.00 0.04 -0.01 0.00 -0.04 -0.06 0.00 0.10 -0.06 0.00 -0.06 -0.10 0.00 -0.29 -0.57 0.00 -0.58 0.01 0.00 -0.11 -0.05 0.00 0.51 0.06 0.00 0.01 -0.13 0.00 0.15 -0.17 0.00 0.04 0.21 0.00 -0.20 0.06 0.00 0.02 -0.06 0.00 -0.24 0.05 0.00 -0.20 0.07 0.00 -0.25 0.06 0.00 -0.17 0.16 0.00 0.04 0.48 0.00 0.30 0.06 0.00 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.19 0.00 0.00 -0.24 0.00 0.00 0.31 0.00 0.00 -0.36 0.00 0.00 0.63 0.00 0.00 0.19 0.00 0.00 -0.45 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.98 -0.17 0.35 0.00 0.21 -0.12 0.00 -0.31 -0.14 0.00 0.02 -0.22 0.00 0.00 -0.17 0.00 0.20 -0.02 0.00 0.02 0.02 0.00 0.24 0.00 0.00 0.10 -0.05 0.00 0.26 -0.02 0.00 0.00 -0.33 0.00 0.00 -0.49 0.00 -0.26 -0.02 0.00 -0.04 0.15 0.00 0.00 0.15 0.00 0.22 -0.01 0.00 -0.05 0.08 0.00 0.17 -0.28 0.00 -0.08 -0.30 0.00 -0.10 -0.15 0.00 -0.15 0.00 0.00 -0.01 0.10 0.00 -0.39 0.19 0.00 -0.01 0.10 0.00 0.17 0.05 0.00 0.45 -0.44 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 0.30 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 -0.76 0.00 0.00 -0.30 0.00 0.00 -0.41 0.00 0.00 -0.15 0.18 0.19 0.00 0.05 0.12 0.00 0.09 -0.06 0.00 -0.07 -0.01 0.00 -0.14 0.14 0.00 -0.15 0.05 0.00 -0.11 0.05 0.00 -0.13 -0.41 0.00 0.00 -0.37 0.00 0.02 -0.55 0.00 0.00 -0.35 0.00 -0.14 0.14 0.00 -0.13 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 0.48 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.34 0.00 0.00 -0.52 0.00 0.00 -0.52 0.00 0.00 -0.10 -0.02 -0.11 0.00 0.03 0.44 0.00 0.10 -0.45 0.00 -0.33 -0.10 0.00 -0.04 0.05 0.00 0.10 0.08 0.00 -0.22 0.07 0.00 0.23 0.12 0.00 0.19 0.08 0.00 0.22 0.14 0.00 0.17 0.01 0.00 -0.04 -0.25 0.00 -0.29 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 0.20 0.00 0.00 -0.96 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 -0.43 0.00 0.00 -0.86 0.00 0.00 -0.10 0.00 0.00 -0.01 0.12 0.02 0.00 -0.01 0.05 0.00 -0.01 -0.06 0.00 -0.02 -0.02 0.00 0.09 -0.09 0.00 0.15 0.04 0.00 -0.02 0.03 0.00 0.05 0.12 0.00 -0.54 -0.03 0.00 0.36 -0.15 0.00 -0.60 -0.14 0.00 0.09 -0.30 0.00 -0.07 -0.01 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.80 0.00 0.00 0.58 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.03 -0.03 0.00 0.12 -0.06 0.00 0.08 0.06 0.00 -0.05 0.17 0.00 -0.18 -0.10 0.00 0.02 0.02 0.00 -0.32 -0.01 0.00 0.18 0.49 0.00 0.12 -0.61 0.00 -0.33 0.19 0.00 -0.06 0.06 0.00 -0.29 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                             dictRef="cc:moi.eigenvectors"
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               <property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000142408 0.000600144 -0.000016050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000382232 0.000820642 -0.000007630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000657852 -0.001577241 0.000028578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000354703 -0.000457383 -0.000002914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000317184 -0.000215682 0.000001301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000296255 -0.000353451 -0.000010101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009687 0.000743831 -0.000001833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000444156 -0.000902165 -0.000000978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000028649 -0.000009853 0.000000497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000049865 -0.000027718 -0.000000064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000340296 0.000181821 0.000007359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000138480 0.000275965 -0.000000024</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.093716"
                        y3="1.090242"
                        z3="0.000645"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.28612"
                        y3="-1.208434"
                        z3="-0.000073"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.570546"
                        y3="-0.123729"
                        z3="0.000088"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.393421"
                        y3="2.170402"
                        z3="0.000185"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.755958"
                        y3="0.850698"
                        z3="0.000049"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.16679"
                        y3="-0.226138"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.123563"
                        y3="0.366354"
                        z3="-0.000052"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.219237"
                        y3="-1.011143"
                        z3="-0.000262"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.991112"
                        y3="1.030735"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.127342"
                        y3="-1.61212"
                        z3="-0.00037"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.615439"
                        y3="2.369394"
                        z3="0.00017"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.09268"
                        y3="2.908316"
                        z3="0.000206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.12</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H4N2O2S/c5-3-1-2-9-4(3)6(7)8/h1-2H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:13SO1O1NNC3C3C3C3HHHH/rB:;;s2s3;;s5;s1s4s6;s6;s1s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
