<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067502</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.5661"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.5076"
                        y3="-1.2797"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.5076"
                        y3="1.2797"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2719"
                        y3="-0.7545"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2718"
                        y3="0.7545"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9441"
                        y3="-1.4792"
                        z3="0.0000"/>
                  <atom elementType="C" id="a7" x3="0.9441" y3="1.4792" z3="0.0000"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1185"
                        y3="-0.7075"
                        z3="0.0000"/>
                  <atom elementType="C" id="a9" x3="2.1185" y3="0.7074" z3="0.0000"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.9768"
                        y3="-2.5626"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.9768"
                        y3="2.5625"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.0777"
                        y3="-1.2234"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.0777"
                        y3="1.2233"
                        z3="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <formula concise="C 6 H 4 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.14260000000002</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/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:13SN2N2C3C3C3C3C3C3HHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14940.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=000067502.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">000067502</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 14 14 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 0 0 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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 1 2 3 4 4 5 6 6 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">2 3 4 5 5 6 7 8 10 9 11 9 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.6607 1.6607 1.3427 1.3428 1.509 1.4156 1.4155 1.4053 1.0839 1.4053 1.0838 1.4149 1.0891 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">2 1 1 2 2 5 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">1 2 3 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="21">3 4 5 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 8 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">100.8085 106.5692 106.5708 113.0304 126.1797 120.7899 113.0211 126.1793 120.7996 115.8973 122.5225 121.5802 115.8919 122.5247 121.5834 123.309 118.4177 118.2733 123.3124 118.4143 118.2733</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">3 2 1 1 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 10 10 5 5 11 11 6 6 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">2 3 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">4 5 5 6 4 7 3 7 3 7 8 10 8 10 9 11 9 11 9 12 9 12 8 13 8 13 7 13 7 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">0.0 0.0 0.0 180.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 -0.0063 0.0 179.9937 180.0 -0.0063 0.0 179.9937 0.0 180.0 -179.9938 0.0062 0.0 180.0 -179.9938 0.0062 0.0 180.0 180.0 0.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">75</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= 2120 LenP2D= 7865.</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= 6.80D-04 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 4 out of a maximum of 75</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">0.01442 0.01598 0.01630 0.01922 0.01924 0.01953 0.01955 0.01964 0.01984 0.02160 0.14036 0.15999 0.16000 0.16000 0.18121 0.22000 0.22204 0.24491 0.25000 0.32969 0.34913 0.35292 0.35532 0.35557 0.39871 0.40007 0.40365 0.41061 0.43531 0.44112 0.45115 0.53870 0.62524</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-2.24691762D-05 EMin= 1.44185340D-02</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00141615 0.00000188 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000213 0.00000146 0.00000146</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="65">3.36234 3.36233 2.58685 2.58684 2.79033 2.71488 2.71489 2.62742 2.06653 2.62742 2.06654 2.73573 2.06985 2.06984 1.69252 1.84646 1.84646 2.01967 2.17164 2.09188 2.01967 2.17164 2.09187 2.06805 2.08429 2.13084 2.06806 2.08428 2.13084 2.12325 2.08611 2.07382 2.12325 2.08612 2.07382 0.00000 0.00000 0.00000 -3.14159 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="65">0.00079 0.00080 -0.00182 -0.00181 0.00033 0.00057 0.00057 0.00038 -0.00028 0.00038 -0.00028 -0.00020 -0.00003 -0.00003 -0.00076 0.00022 0.00022 0.00016 -0.00035 0.00019 0.00016 -0.00035 0.00019 -0.00054 0.00020 0.00034 -0.00054 0.00020 0.00034 0.00035 -0.00005 -0.00031 0.00035 -0.00005 -0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="65">0.00399 0.00399 -0.00146 -0.00146 -0.00404 0.00010 0.00010 -0.00054 -0.00056 -0.00053 -0.00057 -0.00001 -0.00081 -0.00081 -0.00265 0.00016 0.00016 0.00117 -0.00176 0.00060 0.00116 -0.00176 0.00059 -0.00047 -0.00080 0.00127 -0.00047 -0.00080 0.00127 -0.00013 0.00054 -0.00041 -0.00013 0.00054 -0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="65">0.00141 0.00141 -0.00252 -0.00251 0.00361 0.00185 0.00185 0.00111 -0.00036 0.00111 -0.00036 -0.00002 0.00058 0.00058 -0.00052 0.00036 0.00036 -0.00010 -0.00052 0.00062 -0.00010 -0.00053 0.00063 -0.00224 0.00111 0.00113 -0.00224 0.00111 0.00113 0.00162 -0.00017 -0.00145 0.00162 -0.00017 -0.00144 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="65">0.00540 0.00541 -0.00398 -0.00397 -0.00044 0.00195 0.00194 0.00058 -0.00092 0.00058 -0.00093 -0.00002 -0.00023 -0.00022 -0.00315 0.00052 0.00052 0.00106 -0.00228 0.00122 0.00106 -0.00228 0.00122 -0.00271 0.00031 0.00240 -0.00271 0.00031 0.00240 0.00149 0.00037 -0.00186 0.00149 0.00037 -0.00186 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="65">3.36774 3.36773 2.58287 2.58287 2.78990 2.71683 2.71683 2.62800 2.06561 2.62800 2.06561 2.73571 2.06962 2.06962 1.68936 1.84698 1.84698 2.02073 2.16936 2.09310 2.02073 2.16936 2.09310 2.06534 2.08460 2.13324 2.06535 2.08460 2.13324 2.12474 2.08648 2.07196 2.12474 2.08648 2.07196 0.00000 0.00000 0.00000 3.14159 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 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">0.001816 0.000420 0.004748 0.001417</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">-1.895764e-05</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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 1 2 3 4 4 5 6 6 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">2 3 4 5 5 6 7 8 10 9 11 9 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.7793 1.7793 1.3689 1.3689 1.4766 1.4367 1.4367 1.3904 1.0936 1.3904 1.0936 1.4477 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0008|-DE/DX =    0.0008|-DE/DX =   -0.0018|-DE/DX =   -0.0018|-DE/DX =    0.0003|-DE/DX =    0.0006|-DE/DX =    0.0006|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">2 1 1 2 2 5 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">1 2 3 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="21">3 4 5 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 8 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">96.974 105.7942 105.7945 115.7185 124.4256 119.856 115.7188 124.4256 119.8556 118.4907 119.421 122.0883 118.4909 119.4207 122.0884 121.6535 119.5251 118.8213 121.6533 119.5256 118.8211</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0008|-DE/DX =    0.0002|-DE/DX =    0.0002|-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 =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">3 2 1 1 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 10 10 5 5 11 11 6 6 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">1 1 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">2 3 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">4 5 5 6 4 7 3 7 3 7 8 10 8 10 9 11 9 11 9 12 9 12 8 13 8 13 7 13 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">-0.0001 -0.0001 0.0002 180.0001 0.0002 180.0001 -0.0003 -180.0002 -180.0002 -0.0001 180.0001 0.0004 0.0 -179.9997 180.0001 0.0004 0.0 -179.9997 0.0001 -180.0001 179.9999 -0.0003 0.0001 -180.0001 179.9999 -0.0003 -0.0002 180.0 180.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.5661"
                                 y3="0.0000"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.5076"
                                 y3="-1.2797"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.5076"
                                 y3="1.2797"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2719"
                                 y3="-0.7545"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2718"
                                 y3="0.7545"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.9441"
                                 y3="-1.4792"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.9441" y3="1.4792" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1185"
                                 y3="-0.7075"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.1185" y3="0.7074" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.9768"
                                 y3="-2.5626"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.9768"
                                 y3="2.5625"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.0777"
                                 y3="-1.2234"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.0777"
                                 y3="1.2233"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.14260000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:13SN2N2C3C3C3C3C3C3HHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 1.660739 0.000000 1.660739 2.559400 0.000000 2.415083 1.342680 2.380110 0.000000 2.415178 2.380162 1.342772 1.509000 0.000000 3.809139 2.459803 3.690848 1.415573 2.543193 0.000000 3.809139 3.690848 2.459803 2.543240 1.415487 2.958400 0.000000 4.737724 3.670969 4.134920 2.390862 2.801960 1.405253 2.482110 0.000000 4.737710 4.134872 3.670985 2.801993 2.390764 2.482022 1.405308 1.414900 0.000000 4.372535 2.796082 4.575534 2.197380 3.544313 1.083893 4.041932 2.178273 3.463579 0.000000 4.372476 4.575450 2.796036 3.544255 2.197241 4.041832 1.083793 3.463579 2.178273 5.125100 0.000000 5.774875 4.585646 5.224030 3.382261 3.889889 2.148879 3.443297 1.089136 2.155934 2.491433 4.329760 0.000000 5.774854 5.223982 4.585647 3.889925 3.382148 3.443219 2.148891 2.155934 1.089136 4.329760 2.491433 2.446700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6020446 1.2376304 0.9211362</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-9.93124 -9.93122 -9.93002 -9.92972 -7.78114 -5.80396 -5.79663 -5.79263 -0.97221 -0.84486 -0.79471 -0.70989 -0.69857 -0.60530 -0.56792 -0.55110 -0.47559 -0.45629 -0.43813 -0.41841 -0.41822 -0.35697 -0.34533 -0.34505 -0.32999 -0.31257 -0.27983 -0.25609 -0.25275 -0.22460</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.12197 -0.03929 -0.03528 -0.01082 0.03127 0.08714 0.09267 0.11641 0.13599 0.13971 0.17390 0.20624 0.21168 0.22867 0.24671 0.25447 0.26981 0.30065 0.31532 0.32102 0.34743 0.35377 0.35929 0.37662 0.38432 0.39536 0.40221 0.41355 0.41393 0.42959 0.44273 0.45196 0.46484 0.46736 0.50472 0.56186 0.56471 0.56476 0.59226 0.60463 0.60794 0.66162 0.68255 0.70691 0.71865 0.74052 0.79856 0.89800 0.89861 0.95265 0.97406 1.07809 1.10979 1.17793 1.25775 1.36503 1.37282 1.43705 5.00953 5.07458 5.13100 7.25997 22.25445 22.51394 22.55040 22.60162 22.64914 22.73642 31.48792 31.50498 191.49354</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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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">-88.17741 -14.03999 -14.03998 -9.96693 -9.96682 -9.93124 -9.93122 -9.93002 -9.92972 -7.78114 -5.80396 -5.79663 -5.79263 -0.97221 -0.84486 -0.79471 -0.70989 -0.69857 -0.60530 -0.56792 -0.55110 -0.47559 -0.45629 -0.43813 -0.41841 -0.41822 -0.35697 -0.34533 -0.34505 -0.32999 -0.31257 -0.27983 -0.25609 -0.25275 -0.22460 -0.12197 -0.03929 -0.03528 -0.01082 0.03127 0.08714 0.09267 0.11641 0.13599 0.13971 0.17390 0.20624 0.21168 0.22867 0.24671 0.25447 0.26981 0.30065 0.31532 0.32102 0.34743 0.35377 0.35929 0.37662 0.38432 0.39536 0.40221 0.41355 0.41393 0.42959 0.44273 0.45196 0.46484 0.46736 0.50472 0.56186 0.56471 0.56476 0.59226 0.60463 0.60794 0.66162 0.68255 0.70691 0.71865 0.74052 0.79856 0.89800 0.89861 0.95265 0.97406 1.07809 1.10979 1.17793 1.25775 1.36503 1.37282 1.43705 5.00953 5.07458 5.13100 7.25997 22.25445 22.51394 22.55040 22.60162 22.64914 22.73642 31.48792 31.50498 191.49354</array>
                     <matrix cols="106"
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                            size="106">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="106">0.74120 1.22711 0.97997 1.00524 1.14877 0.78823 1.80127 1.78757 1.80485 0.20884 0.21231 0.20915 0.75721 0.56814 0.79046 0.42341 0.15568 0.74614 1.15999 0.82995 0.89785 0.92937 0.92368 1.06082 0.88290 0.11697 0.28422 0.34773 1.15999 0.82995 0.89785 0.92940 0.92365 1.06080 0.88289 0.11700 0.28427 0.34775 1.17439 0.81391 0.77447 0.33645 0.88836 0.89862 0.80519 -0.08225 0.07818 0.21210 1.17439 0.81391 0.77448 0.33644 0.88835 0.89862 0.80519 -0.08227 0.07805 0.21211 1.17438 0.81411 0.75641 0.52777 0.90006 0.95517 0.76105 0.03635 0.14559 0.22454 1.17438 0.81411 0.75641 0.52773 0.90007 0.95521 0.76107 0.03639 0.14560 0.22454 1.17442 0.81416 0.75892 0.51860 0.94211 0.91776 0.74664 0.10551 -0.02553 0.24454 1.17442 0.81416 0.75892 0.51863 0.94210 0.91776 0.74662 0.10553 -0.02555 0.24454 0.51410 0.21861 0.51414 0.21851 0.51786 0.24623 0.51786 0.24624</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5181 -0.0001 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5181</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.8866 -59.6545 -60.6331</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0002 0.0000 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8381 -1.9297 -2.9083 0.0002 0.0000 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.9606 0.0023 0.0000 37.2185 -0.0007 0.0000 9.6380 0.0007 0.0000 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1033.6447 -420.3860 -66.4000 0.0024 0.0000 0.0043 -0.0034 0.0000 0.0009 -266.1463 -208.3258 -91.3179 -0.0001 0.0000 0.0016</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="-2.690754"
                                 y3="0.000008"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.511483"
                                 y3="-1.332336"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.511458"
                                 y3="1.332319"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.278183"
                                 y3="-0.738307"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.278176"
                                 y3="0.738274"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.967792"
                                 y3="-1.453509"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.967815"
                                 y3="1.453457"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.151336"
                                 y3="-0.723878"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.151349"
                                 y3="0.72381"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.959485"
                                 y3="-2.54704"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.959519"
                                 y3="2.546991"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.110967"
                                 y3="-1.251916"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.110991"
                                 y3="1.251827"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.14260000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:13SN2N2C3C3C3C3C3C3HHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 1.779274 0.000000 1.779267 2.664654 0.000000 2.523015 1.368904 2.410074 0.000000 2.523008 2.410076 1.368895 1.476580 0.000000 3.936708 2.482235 3.729279 1.436652 2.521180 0.000000 3.936704 3.729284 2.482230 2.521178 1.436656 2.906966 0.000000 4.895901 3.713013 4.200477 2.429562 2.835563 1.390373 2.478207 0.000000 4.895901 4.200485 3.713009 2.835562 2.429568 2.478210 1.390373 1.447688 0.000000 4.451033 2.753396 4.599455 2.191652 3.510711 1.093562 4.000505 2.178171 3.481235 0.000000 4.451024 4.599460 2.753390 3.510711 2.191654 4.000509 1.093566 3.481237 2.178176 5.094031 0.000000 5.935257 4.623150 5.295761 3.427847 3.930286 2.152635 3.451397 1.095316 2.196442 2.511219 4.365824 0.000000 5.935258 5.295768 4.623149 3.930284 3.427855 3.451397 2.152640 2.196439 1.095315 4.365818 2.511231 2.503742 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5513083 1.1688210 0.8793920</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= 105 105 105 105 105 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="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= 2112 LenP2D= 7811.</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= 6.98D-04 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= 104 104 104 104 104 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">-737.714305662480</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.262440136200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.451865526279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.830415936733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.567975800533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.938467503717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108051566984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.006664425850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068196922133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.011720769343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005056343492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013756259387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002035490045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013822609016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066349629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013831415299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008806282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013832881233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001465934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013834147127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001265894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013825893117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008254010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013825976295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013825908686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013825998216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013825998948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013825999002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013825999007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013825999014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.013825999013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-738.013825999</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">7.359275810717e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.680345150824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.344912577554e+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=17067790.</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">9.90701686e-01 -2.50336633e-05 -4.87387390e-09</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 7 7 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.088447144 0.000008169 0.000000000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012979120 -0.041618996 0.000000719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013036961 0.041602703 -0.000000719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017284061 0.017902441 0.000000230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017110845 -0.017912977 -0.000000229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017026360 0.013671682 0.000005902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017103923 -0.013760481 -0.000005896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005117979 -0.023227734 0.000000761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005130544 0.023267964 -0.000000761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002259534 -0.005529843 -0.000004273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002252859 0.005597955 0.000004267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004332124 -0.002041707 0.000000924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004334666 0.002040826 -0.000000924</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.088447144</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019655541</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029417993255</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029498809914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080816659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029514842714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016032800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029588803072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073960359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029591915598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003112525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592145865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592175879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592181641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592183533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592183818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592183861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-738.029592184</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.353262066989e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.658988554126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.242838044556e+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=17067209.</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"/>
                  </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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-88.172245 -14.050838 -14.050834 -9.971328 -9.971180 -9.935857 -9.935659 -9.934939 -9.934933 -7.771243 -5.794536 -5.788179 -5.782795 -0.927668 -0.822302 -0.790718 -0.701825 -0.695595 -0.604547 -0.557315 -0.556587 -0.459350 -0.455129 -0.444702 -0.411903 -0.401464 -0.352315 -0.351997 -0.350137 -0.323483 -0.303966 -0.280456 -0.257097 -0.253930 -0.225263 -0.131760 -0.053596 -0.045791 -0.039154 -0.011911 0.084191 0.089099 0.116836 0.130994 0.136855 0.166275 0.189404 0.218557 0.221113 0.245767 0.253633 0.261203 0.309171 0.313646 0.321495 0.341346 0.351573 0.353480 0.375693 0.382971 0.384536 0.396039 0.404810 0.410832 0.424396 0.430765 0.445659 0.457990 0.469331 0.507743 0.561561 0.564774 0.567249 0.575010 0.587441 0.600712 0.659971 0.682687 0.699528 0.718351 0.745472 0.785795 0.887906 0.904185 0.948999 0.973895 1.088920 1.102526 1.164092 1.255671 1.348901 1.365990 1.433884 5.021397 5.074834 5.108709 7.243787 22.245505 22.515808 22.536400 22.606775 22.639107 22.729819 31.476099 31.487046 191.464961</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="106">121.096152 22.046413 22.046865 15.954837 15.951922 15.956856 15.955126 15.954536 15.956508 18.395156 17.456970 17.463190 17.473348 1.860078 2.112705 1.592385 2.075387 1.700473 2.005393 1.487480 1.658122 1.741037 1.274600 1.476321 1.236384 1.158815 1.782154 1.483388 1.785847 1.251846 1.377978 1.882232 2.010583 1.589948 1.412070 1.923605 2.466957 1.578678 1.642487 2.744477 1.879483 1.264478 1.212904 1.203382 1.340235 1.360281 1.777504 1.560852 1.178728 1.496649 1.276239 1.419973 1.411663 1.341894 1.416104 1.885108 2.237171 2.336783 1.563582 1.513285 1.857164 2.448871 2.015011 2.315745 2.429244 1.895287 2.034200 2.441319 1.532900 2.448735 2.137405 1.910099 2.406177 2.386120 2.999380 1.881628 2.308004 2.197554 2.756244 2.362508 2.307917 2.288825 2.896824 3.022908 2.926004 2.991501 2.950350 2.615189 2.558947 2.689165 4.047398 4.215254 3.064894 13.828371 13.879405 13.852317 29.658833 57.416923 57.415327 57.398129 57.396145 57.396506 57.379815 80.066934 80.064420 495.081721</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.353262066989D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT217.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 21:18:20 2017</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 N N C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.644461 -0.433484 -0.433558 0.100567 0.100746 -0.295405 -0.295505 -0.197136 -0.197127 0.267293 0.267349 0.235906 0.235895</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="30">-9.93586 -9.93566 -9.93494 -9.93493 -7.77124 -5.79454 -5.78818 -5.78279 -0.92767 -0.82230 -0.79072 -0.70182 -0.69560 -0.60455 -0.55732 -0.55659 -0.45935 -0.45513 -0.44470 -0.41190 -0.40146 -0.35232 -0.35200 -0.35014 -0.32348 -0.30397 -0.28046 -0.25710 -0.25393 -0.22526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.13176 -0.05360 -0.04579 -0.03915 -0.01191 0.08419 0.08910 0.11684 0.13099 0.13686 0.16627 0.18940 0.21856 0.22111 0.24577 0.25363 0.26120 0.30917 0.31365 0.32149 0.34135 0.35157 0.35348 0.37569 0.38297 0.38454 0.39604 0.40481 0.41083 0.42440 0.43077 0.44566 0.45799 0.46933 0.50774 0.56156 0.56477 0.56725 0.57501 0.58744 0.60071 0.65997 0.68269 0.69953 0.71835 0.74547 0.78579 0.88791 0.90419 0.94900 0.97390 1.08892 1.10253 1.16409 1.25567 1.34890 1.36599 1.43388 5.02140 5.07483 5.10871 7.24379 22.24550 22.51581 22.53640 22.60677 22.63911 22.72982 31.47610 31.48705 191.46496</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"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="106">0.74125 1.22704 0.98102 1.00500 1.15016 0.82057 1.79836 1.78604 1.80567 0.21000 0.21277 0.20965 0.70967 0.54232 0.79098 0.47768 0.21380 0.80363 1.16025 0.82976 0.91226 0.95956 0.88680 1.01259 0.86409 0.13092 0.30491 0.34324 1.16025 0.82976 0.91226 0.95955 0.88680 1.01260 0.86409 0.13091 0.30491 0.34324 1.17443 0.81391 0.77586 0.34091 0.88342 0.89864 0.79357 -0.08931 0.05751 0.21660 1.17443 0.81391 0.77586 0.34090 0.88342 0.89864 0.79357 -0.08931 0.05752 0.21660 1.17439 0.81411 0.75636 0.52947 0.89489 0.95241 0.76369 0.02724 0.14501 0.22668 1.17439 0.81411 0.75636 0.52947 0.89489 0.95240 0.76369 0.02724 0.14501 0.22668 1.17444 0.81417 0.75852 0.52866 0.94225 0.90903 0.74405 0.10054 -0.01376 0.24313 1.17444 0.81417 0.75852 0.52866 0.94225 0.90902 0.74405 0.10054 -0.01376 0.24313 0.51035 0.22876 0.51035 0.22876 0.51418 0.24873 0.51418 0.24873</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S N N C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.514412 -0.404385 -0.404384 0.134467 0.134464 -0.284237 -0.284234 -0.201021 -0.201024 0.260884 0.260882 0.237088 0.237089</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.07917504e+00 -5.65090830e-06 4.52456663e-10</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7430 0.0000 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7430</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.3028 -59.8405 -61.2365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0002 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4905 -2.0472 -3.4432 -0.0002 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.7350 0.0022 0.0000 38.1138 0.0011 0.0000 11.8385 0.0010 0.0000 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1082.0203 -429.9097 -67.5923 0.0010 0.0000 0.0010 0.0034 0.0000 0.0044 -276.0780 -221.9239 -92.5784 0.0012 0.0000 0.0008</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">-738.0295922</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.035E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.505E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0820307,-1.5220685,-2.5599622,-0.000124,0.,0.0000106</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H4N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.079175 -0.0000057 0.</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="-2.69075366"
                        y3="0.00000777"
                        z3="0.0000">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.001487171 -0.000001370 0.000000000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.002427824 0.000284765 -0.000000309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.002423285 -0.000281297 0.000000309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001945064 -0.000326758 0.000000401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.001935649 0.000324995 -0.000000401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000252005 -0.001588971 -0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000250654 0.001591456 0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000039187 0.000685590 0.000000249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000037682 -0.000686942 -0.000000249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000063216 0.000281681 0.000000179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000062873 -0.000284033 -0.000000179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000031590 0.000125603 -0.000000105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000031746 -0.000124720 0.000000104</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.51148316"
                        y3="-1.33233552"
                        z3="0.00003093"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.51145785"
                        y3="1.33231894"
                        z3="-0.00003093"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.27818346"
                        y3="-0.73830684"
                        z3="0.00001527"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.27817605"
                        y3="0.73827355"
                        z3="-0.00001527"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.96779225"
                        y3="-1.45350924"
                        z3="0.00002902"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.96781478"
                        y3="1.45345689"
                        z3="-0.00002902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.15133596"
                        y3="-0.72387774"
                        z3="0.00001341"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.15134898"
                        y3="0.72380987"
                        z3="-0.00001341"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.9594851"
                        y3="-2.54703979"
                        z3="0.00004725"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.95951917"
                        y3="2.54699122"
                        z3="-0.00004726"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.11096721"
                        y3="-1.25191575"
                        z3="0.00002442"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.11099072"
                        y3="1.25182663"
                        z3="-0.00002442"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.14260000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:13SN2N2C3C3C3C3C3C3HHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067502</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-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(C6H4N2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.69075"
                        y3="0.00001"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.51148"
                        y3="-1.33234"
                        z3="0.00003"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.51146"
                        y3="1.33232"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.27818"
                        y3="-0.73831"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.27818"
                        y3="0.73827"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.96779"
                        y3="-1.45351"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.96782"
                        y3="1.45346"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.15134"
                        y3="-0.72388"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.15135"
                        y3="0.72381"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.95949"
                        y3="-2.54704"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.95952"
                        y3="2.54699"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.11097"
                        y3="-1.25192"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.11099"
                        y3="1.25183"
                        z3="-0.00002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <formula concise="C 6 H 4 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.14260000000002</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/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:13SN2N2C3C3C3C3C3C3HHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-964.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=000067502-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">000067502</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 14 14 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 0 0 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">0.002428 0.000851 0.005398 0.002282</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">-2.477102e-05</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">461.3489081004</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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="-2.690754"
                                 y3="0.000008"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.511483"
                                 y3="-1.332336"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.511458"
                                 y3="1.332319"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.278183"
                                 y3="-0.738307"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.278176"
                                 y3="0.738274"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.967792"
                                 y3="-1.453509"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.967815"
                                 y3="1.453457"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.151336"
                                 y3="-0.723878"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.151349"
                                 y3="0.72381"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.959485"
                                 y3="-2.54704"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.959519"
                                 y3="2.546991"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.110967"
                                 y3="-1.251916"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.110991"
                                 y3="1.251827"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.14260000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:13SN2N2C3C3C3C3C3C3HHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 1.779275 0.000000 1.779267 2.664655 0.000000 2.523016 1.368904 2.410075 0.000000 2.523008 2.410077 1.368895 1.476581 0.000000 3.936708 2.482234 3.729279 1.436652 2.521180 0.000000 3.936704 3.729284 2.482231 2.521178 1.436656 2.906966 0.000000 4.895901 3.713013 4.200477 2.429562 2.835563 1.390373 2.478207 0.000000 4.895901 4.200485 3.713009 2.835562 2.429568 2.478210 1.390373 1.447688 0.000000 4.451033 2.753396 4.599455 2.191652 3.510711 1.093563 4.000506 2.178171 3.481235 0.000000 4.451024 4.599460 2.753390 3.510711 2.191654 4.000509 1.093565 3.481237 2.178175 5.094031 0.000000 5.935257 4.623150 5.295761 3.427847 3.930286 2.152635 3.451397 1.095315 2.196443 2.511219 4.365824 0.000000 5.935259 5.295769 4.623150 3.930284 3.427855 3.451398 2.152640 2.196440 1.095315 4.365818 2.511231 2.503743 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H4N2S</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="2.376753"
                                 y3="-0.000002"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.19747"
                                 y3="1.332331"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.197468"
                                 y3="-1.332324"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.035825"
                                 y3="0.738292"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.035819"
                                 y3="-0.738289"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.281806"
                                 y3="1.453483"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.281804"
                                 y3="-1.453483"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.465344"
                                 y3="0.723842"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.465344"
                                 y3="-0.723846"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.273508"
                                 y3="2.547014"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.273498"
                                 y3="-2.547017"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.424979"
                                 y3="1.251871"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.424981"
                                 y3="-1.251872"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.14260000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:13SN2N2C3C3C3C3C3C3HHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5513075 1.1688209 0.8793918</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= 2112 LenP2D= 7811.</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= 6.98D-04 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= 104 104 104 104 104 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">-737.732012164204</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.288838959290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.443173204915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.792290192246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.503451232957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.345784742684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.446505449562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.004810197489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.659025454805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.025125996108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020315798619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.028943062277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003817066169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029430652563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000487590286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029491708807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061056243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029492306880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000598073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029591885605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099578725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029588154961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003730644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592089598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003934637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592090129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592179835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592181923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592181991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592182015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.029592182012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-738.029592182</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.353262049421e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.658988466858e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.242837616337e+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=17067381.</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=17056409.</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= 5.92D-15 2.38D-09 XBig12= 5.27D+02 1.90D+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= 5.92D-15 2.38D-09 XBig12= 3.91D+02 5.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 5.92D-15 2.38D-09 XBig12= 1.56D+00 2.92D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 5.92D-15 2.38D-09 XBig12= 2.54D-03 1.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.92D-15 2.38D-09 XBig12= 3.15D-06 3.32D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 5.92D-15 2.38D-09 XBig12= 2.48D-10 3.12D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.92D-15 2.38D-09 XBig12= 9.88D-15 1.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 208 with 42 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 90.30 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">140.875 0.000 94.105 0.000 0.001 35.920</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">359.519 0.001 277.618 0.000 0.005 52.877</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">PT260.399S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 21:19:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-88.17225 -14.05084 -14.05083 -9.97133 -9.97118 -9.93586 -9.93566 -9.93494 -9.93493 -7.77124 -5.79454 -5.78818 -5.78279 -0.92767 -0.82230 -0.79072 -0.70182 -0.69560 -0.60455 -0.55732 -0.55659 -0.45935 -0.45513 -0.44470 -0.41190 -0.40146 -0.35232 -0.35200 -0.35014 -0.32348 -0.30397 -0.28046 -0.25710 -0.25393 -0.22526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.13176 -0.05360 -0.04579 -0.03915 -0.01191 0.08419 0.08910 0.11684 0.13099 0.13686 0.16627 0.18940 0.21856 0.22111 0.24577 0.25363 0.26120 0.30917 0.31365 0.32149 0.34135 0.35157 0.35348 0.37569 0.38297 0.38454 0.39604 0.40481 0.41083 0.42440 0.43076 0.44566 0.45799 0.46933 0.50774 0.56156 0.56477 0.56725 0.57501 0.58744 0.60071 0.65997 0.68269 0.69953 0.71835 0.74547 0.78579 0.88791 0.90419 0.94900 0.97390 1.08892 1.10253 1.16409 1.25567 1.34890 1.36599 1.43388 5.02140 5.07483 5.10871 7.24379 22.24550 22.51581 22.53640 22.60677 22.63911 22.72982 31.47610 31.48705 191.46496</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 N N C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">0.514412 -0.404385 -0.404384 0.134467 0.134464 -0.284237 -0.284234 -0.201021 -0.201024 0.260884 0.260882 0.237088 0.237089</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 N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.514412 -0.404385 -0.404384 0.134467 0.134464 -0.023354 -0.023352 0.036067 0.036065</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.07917684e+00 -3.87030079e-06 5.76309428e-12</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40874660e+02 4.01291387e-05 9.41051330e+01 -5.10018847e-09 1.21961089e-03 3.59199505e+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">-18.6913 -0.0025 -0.0020 -0.0017 7.7907 10.8173 181.1489 227.1977 346.4309</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">181.1479 227.1977 346.4298 397.5034 472.3129 493.8244 546.5624 554.6159 625.4299 626.3353 717.9269 756.6916 765.3376 782.1804 861.8823 879.4896 970.6437 990.0509 994.6234 1124.6273 1155.0196 1236.7899 1278.3975 1321.6763 1355.0200 1455.6031 1460.8360 1520.6758 1609.5335 3139.9012 3154.8738 3175.4839 3182.2127</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">6.1805 5.2918 6.9561 4.6224 10.9075 4.4201 3.4878 8.7386 8.5303 9.4526 13.7407 4.6296 1.3091 6.6515 1.4891 6.7430 1.3295 2.2893 1.3161 1.5839 1.2147 1.8895 4.1451 2.1117 2.5370 3.7164 4.1243 6.6338 6.1371 1.0866 1.0899 1.0962 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.1195 0.1609 0.4919 0.4303 1.4336 0.6351 0.6139 1.5837 1.9660 2.1848 4.1727 1.5618 0.4518 2.3976 0.6517 3.0730 0.7380 1.3221 0.7671 1.1803 0.9548 1.7029 3.9914 2.1733 2.7445 4.6394 5.1857 9.0383 9.3673 6.3116 6.3917 6.5125 6.5618</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">2.9536 0.0000 6.1235 17.1979 0.2583 0.3527 0.0000 0.2965 3.2280 2.8981 23.6886 0.0000 107.0509 2.1364 0.0000 0.0223 1.7649 2.7070 0.0000 3.7596 2.8988 3.7617 2.3305 4.3395 3.7277 5.0247 0.9770 11.0716 0.3828 5.1802 7.2957 8.2579 14.2540</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">16 7 7 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1287">0.00 0.00 0.21 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.53 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 -0.31 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 -0.36 0.00 0.00 0.36 0.00 0.00 -0.44 0.00 0.00 0.44 0.00 0.23 0.00 -0.15 -0.15 0.00 0.15 -0.15 0.00 -0.04 -0.29 0.00 0.04 -0.29 0.00 0.14 -0.05 0.00 -0.14 -0.05 0.00 0.04 0.18 0.00 -0.04 0.18 0.00 0.44 -0.05 0.00 -0.44 -0.05 0.00 0.09 0.28 0.00 -0.09 0.28 0.00 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.58 0.00 0.00 -0.58 0.00 0.00 0.13 0.00 0.00 0.13 0.41 0.00 0.00 0.07 0.01 0.00 0.07 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.22 -0.17 0.00 -0.22 0.17 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 -0.27 -0.16 0.00 -0.27 0.16 0.00 -0.29 0.14 0.00 -0.29 -0.14 0.00 0.00 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.58 0.00 0.00 0.58 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.61 0.00 0.00 0.61 0.00 0.16 0.00 0.25 0.05 0.00 -0.25 0.05 0.00 0.22 0.05 0.00 -0.22 0.05 0.00 0.26 -0.14 0.00 -0.26 -0.14 0.00 0.26 -0.18 0.00 -0.26 -0.18 0.00 0.06 -0.14 0.00 -0.06 -0.14 0.00 0.39 0.07 0.00 -0.39 0.07 0.00 0.24 0.00 0.00 -0.19 -0.07 0.00 -0.18 0.08 0.00 -0.18 0.07 0.00 -0.18 -0.07 0.00 -0.07 0.38 0.00 -0.07 -0.38 0.00 0.16 0.05 0.00 0.16 -0.05 0.00 -0.10 0.38 0.00 -0.10 -0.38 0.00 -0.01 -0.25 0.00 -0.01 0.25 0.00 0.00 -0.19 0.00 -0.23 0.41 0.00 0.23 0.41 0.00 0.03 -0.14 0.00 -0.03 -0.14 0.00 0.15 -0.13 0.00 -0.15 -0.13 0.00 0.09 0.03 0.00 -0.10 0.03 0.00 0.31 -0.14 0.00 -0.31 -0.14 0.00 0.19 0.20 0.00 -0.19 0.19 0.00 0.05 0.00 0.00 -0.15 0.67 0.00 -0.15 -0.67 0.00 0.07 0.13 0.00 0.07 -0.13 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.05 -0.01 0.00 0.05 0.01 0.00 -0.07 0.02 0.00 -0.07 -0.02 0.00 0.03 -0.03 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.58 0.00 0.00 0.58 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 -0.07 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.40 0.00 0.00 -0.40 0.00 0.00 -0.57 0.00 0.00 -0.57 -0.10 0.00 0.00 0.31 0.03 0.00 0.31 -0.03 0.00 0.06 0.20 0.00 0.06 -0.20 0.00 -0.13 0.24 0.00 -0.13 -0.24 0.00 -0.10 0.02 0.00 -0.10 -0.02 0.00 -0.39 0.26 0.00 -0.39 -0.26 0.00 -0.19 -0.12 0.00 -0.19 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                             dictRef="cc:zpe.correction"
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                             units="nonsi:hartree">-737.973282</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.147</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.130</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-59.638424</scalar>
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                        <array dataType="xsd:double" id="a1.20" size="3">0.000039052 0.000686048 0.000000366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000038028 -0.000687178 -0.000000366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000063240 0.000281973 0.000000182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000062818 -0.000283804 -0.000000182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000031699 0.000125539 -0.000000112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000031556 -0.000124846 0.000000112</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.511483"
                        y3="-1.332336"
                        z3="0.000031"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.511458"
                        y3="1.332319"
                        z3="-0.000031"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.278183"
                        y3="-0.738307"
                        z3="0.000015"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.278176"
                        y3="0.738274"
                        z3="-0.000015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.967792"
                        y3="-1.453509"
                        z3="0.000029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.967815"
                        y3="1.453457"
                        z3="-0.000029"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.151336"
                        y3="-0.723878"
                        z3="0.000013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.151349"
                        y3="0.72381"
                        z3="-0.000013"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.959485"
                        y3="-2.54704"
                        z3="0.000047"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.959519"
                        y3="2.546991"
                        z3="-0.000047"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.110967"
                        y3="-1.251916"
                        z3="0.000024"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.110991"
                        y3="1.251827"
                        z3="-0.000024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.14260000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2/rA:13SN2N2C3C3C3C3C3C3HHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
