<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275666</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.45562"
                        y3="2.80281"
                        z3="0.42407"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.29139"
                        y3="0.99767"
                        z3="0.75446"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.4328"
                        y3="0.12956"
                        z3="-0.16108"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.35959"
                        y3="-0.46504"
                        z3="-0.36859"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.32419"
                        y3="-1.08386"
                        z3="-0.04111"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.60056"
                        y3="-0.43211"
                        z3="0.57302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71195"
                        y3="-2.11901"
                        z3="0.9002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.60523"
                        y3="-1.67745"
                        z3="-1.41998"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.94501"
                        y3="0.08078"
                        z3="-0.68575"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.03177"
                        y3="1.27234"
                        z3="0.32095"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97751"
                        y3="0.19076"
                        z3="0.45755"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.30281"
                        y3="-0.17149"
                        z3="-0.00459"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.86126"
                        y3="-0.79586"
                        z3="1.5783"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.48295"
                        y3="-0.45121"
                        z3="-0.08479"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.49398"
                        y3="-1.6998"
                        z3="1.89157"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.23057"
                        y3="-2.52382"
                        z3="0.50913"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.38565"
                        y3="-2.97279"
                        z3="1.04729"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.97125"
                        y3="-0.92021"
                        z3="-2.12787"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.36082"
                        y3="-2.47117"
                        z3="-1.36809"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.70845"
                        y3="-2.12278"
                        z3="-1.86934"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.08528"
                        y3="-0.86549"
                        z3="-1.25459"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.09168"
                        y3="0.92611"
                        z3="-1.40506"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.68442"
                        y3="-0.44825"
                        z3="1.32274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.9809"
                        y3="1.2384"
                        z3="0.86137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C8H12N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.16339999999997</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/C8H12N2OS/c1-8(2)6-11-7(12)10(8)5-3-4-9/h3,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,6,10,5,4,3,2,1/E:(1,2)/CRV:4.2,7.3,9.1,12.1/rA:24S1ONN1CCCCCC3CC2HHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s5;s3;s1s2s3;s9;s4s11;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/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-32536.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=000275666.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275666</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">10 6 10 5 9 10 12 6 7 8 13 14 15 16 17 18 19 20 11 21 22 12 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.6386 1.474 1.3602 1.5104 1.4751 1.3773 1.1556 1.5592 1.5272 1.5273 1.1004 1.1008 1.0982 1.0978 1.0975 1.0993 1.0971 1.0975 1.5444 1.113 1.1196 1.4496 1.1148 1.1228</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">6 5 5 9 3 3 3 6 6 7 2 2 2 5 5 13 5 5 5 15 15 16 5 5 5 18 18 19 3 3 3 11 11 21 1 1 2 9 9 9 12 12 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">10 9 10 10 6 7 8 7 8 8 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 11 21 22 21 22 22 2 3 3 12 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">110.542 123.5667 112.4646 123.9243 100.2875 110.9094 110.4335 111.6368 111.5571 111.518 106.3938 104.9444 104.9827 114.5567 114.4298 110.5052 112.1622 111.9961 111.3342 106.9739 107.3262 106.7334 112.019 111.4212 112.1484 107.4269 106.7334 106.7722 111.0252 109.1252 109.0202 110.7716 109.5268 107.2809 119.6162 130.0968 110.2868 110.9421 110.9732 109.555 110.1544 110.187 104.8628</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9983</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3809</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">10 10 10 6 6 9 9 9 10 10 10 5 5 5 10 10 10 5 5 9 9 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 3 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">6 6 6 10 10 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">5 13 14 1 3 6 7 8 6 7 8 11 21 22 11 21 22 1 2 1 2 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 12 23 24 12 23 24 12 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-0.7582 -122.5541 120.9107 179.8312 -0.2775 -179.2694 -61.2021 62.9473 -1.6091 116.4582 -119.3924 104.4881 -17.8845 -134.7636 -72.906 164.7213 47.8423 -178.8503 1.2732 -1.1998 178.9238 1.3505 116.816 -114.093 -116.1796 -0.7141 128.3769 118.3007 -126.2338 2.8572 -55.7642 64.5347 -176.05 55.1652 175.464 -65.1207 -179.2934 -58.9946 60.4207 51.6579 172.0346 -68.3373 -58.9577 61.419 -178.9529 175.4568 -64.1665 55.4616 -166.4172 -43.611 71.7093 -45.0049 77.8013 -166.8785 73.134 -164.0598 -48.7395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">136</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5050 NPrTT= 25040 LenC2= 4752 LenP2D= 16324.</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= 152 RedAO= T EigKep= 3.00D-03 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 16 out of a maximum of 136</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="66">0.00165 0.00241 0.00404 0.00409 0.00772 0.00880 0.01365 0.02760 0.04172 0.04472 0.04722 0.05051 0.05299 0.05478 0.05513 0.05547 0.05644 0.05680 0.05769 0.05864 0.06085 0.07305 0.07983 0.09091 0.10310 0.11344 0.12442 0.12674 0.15157 0.15918 0.15997 0.16003 0.16030 0.16054 0.16211 0.16399 0.17985 0.21887 0.22818 0.23494 0.25607 0.26821 0.27410 0.27738 0.28873 0.29699 0.31250 0.31325 0.31668 0.32193 0.32357 0.33582 0.33635 0.33780 0.33911 0.33934 0.33966 0.33998 0.34057 0.34534 0.36943 0.38142 0.41245 0.44852 0.47849 1.24172</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.39579989D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00057356 0.00000015</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000648 0.00000648</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="126">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="126">3.19736 2.82838 2.65420 2.84413 2.77023 2.61013 2.25534 2.94543 2.91386 2.92735 2.08713 2.07927 2.08662 2.08805 2.08812 2.08656 2.08827 2.08775 2.94689 2.08443 2.08965 2.77852 2.08902 2.09122 1.89126 2.16122 1.97353 2.12916 1.73399 1.95517 1.92267 1.94653 1.94988 1.94601 1.84616 1.87594 1.86944 1.95749 1.97867 1.92908 1.93904 1.94600 1.91906 1.89606 1.88894 1.87262 1.93328 1.92456 1.94137 1.89368 1.89028 1.87902 1.94478 1.90155 1.90265 1.92032 1.89660 1.89729 2.14325 2.23631 1.90357 1.94954 1.92222 1.89044 1.90397 1.91309 1.88340 3.12235 3.13965 0.31036 -1.78389 2.42596 3.02983 -0.12220 -3.04560 -0.98803 1.18882 0.30258 2.36015 -1.74619 1.96313 -0.15888 -2.22691 -1.40285 2.75834 0.69031 3.00179 -0.12865 0.06248 -3.06795 -0.35129 1.68867 -2.39462 -2.41532 -0.37537 1.82453 1.67687 -2.56636 -0.36646 -0.94013 1.17764 -3.03080 0.98607 3.10383 -1.10461 -3.10398 -0.98622 1.08853 1.01319 3.10968 -1.09013 -0.89662 1.19987 -2.99994 -3.08791 -0.99142 1.09196 -3.08078 -0.96219 1.09381 -0.96972 1.14888 -3.07830 1.10568 -3.05891 -1.00291</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="126">0.00005 0.00002 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="126">0.00013 0.00003 -0.00006 -0.00002 -0.00006 0.00000 0.00002 -0.00004 0.00007 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00010 0.00001 0.00005 0.00008 0.00001 -0.00004 -0.00009 -0.00009 0.00009 0.00004 0.00003 0.00002 -0.00008 0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00002 0.00004 0.00002 -0.00007 0.00002 -0.00002 0.00002 -0.00001 -0.00009 0.00016 -0.00008 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00008 0.00000 0.00001 0.00010 -0.00006 -0.00002 0.00055 0.00052 0.00055 -0.00036 -0.00029 0.00054 0.00058 0.00056 0.00044 0.00048 0.00045 -0.00001 0.00015 0.00012 0.00009 0.00025 0.00022 -0.00004 -0.00012 -0.00013 -0.00021 -0.00057 -0.00050 -0.00058 -0.00063 -0.00057 -0.00064 -0.00049 -0.00042 -0.00050 0.00006 0.00006 0.00002 0.00010 0.00011 0.00007 -0.00001 -0.00001 -0.00005 0.00032 0.00038 0.00037 0.00028 0.00034 0.00033 0.00037 0.00043 0.00042 -0.00001 -0.00003 0.00002 -0.00018 -0.00020 -0.00015 -0.00022 -0.00024 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="126">0.00002 0.00003 -0.00013 -0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00003 -0.00006 0.00009 0.00001 -0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00005 -0.00004 0.00000 -0.00003 0.00001 -0.00005 0.00005 -0.00001 0.00002 0.00008 0.00009 -0.00014 -0.00014 -0.00015 -0.00009 0.00028 0.00014 0.00006 0.00006 0.00022 0.00014 0.00014 0.00015 0.00017 0.00016 0.00007 0.00009 0.00008 0.00007 -0.00032 0.00014 -0.00025 -0.00003 -0.00008 -0.00003 -0.00001 -0.00006 0.00000 -0.00005 -0.00010 -0.00005 0.00014 0.00012 0.00015 0.00008 0.00005 0.00009 0.00017 0.00014 0.00018 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00003 0.00003 -0.00005 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="126">0.00015 0.00006 -0.00018 -0.00008 -0.00006 -0.00001 0.00000 -0.00008 0.00006 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00008 0.00008 -0.00004 0.00007 0.00005 -0.00004 0.00006 -0.00008 -0.00013 0.00005 0.00006 0.00006 0.00002 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00004 0.00002 -0.00005 0.00001 -0.00005 0.00003 0.00000 -0.00007 0.00017 -0.00011 0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00013 0.00005 0.00001 0.00012 0.00002 0.00007 0.00041 0.00039 0.00040 -0.00044 -0.00001 0.00069 0.00065 0.00062 0.00066 0.00062 0.00059 0.00014 0.00032 0.00029 0.00015 0.00034 0.00030 0.00003 -0.00043 0.00001 -0.00045 -0.00060 -0.00059 -0.00060 -0.00064 -0.00063 -0.00064 -0.00054 -0.00053 -0.00054 0.00021 0.00018 0.00018 0.00017 0.00015 0.00015 0.00016 0.00013 0.00013 0.00031 0.00036 0.00038 0.00030 0.00035 0.00037 0.00037 0.00042 0.00044 -0.00004 0.00000 0.00005 -0.00021 -0.00017 -0.00011 -0.00027 -0.00023 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="126">3.19751 2.82844 2.65402 2.84405 2.77017 2.61012 2.25533 2.94535 2.91392 2.92740 2.08714 2.07927 2.08662 2.08806 2.08812 2.08656 2.08827 2.08775 2.94694 2.08442 2.08967 2.77850 2.08901 2.09122 1.89125 2.16123 1.97345 2.12924 1.73395 1.95523 1.92272 1.94649 1.94994 1.94592 1.84603 1.87599 1.86950 1.95755 1.97869 1.92903 1.93904 1.94598 1.91904 1.89605 1.88897 1.87264 1.93332 1.92458 1.94132 1.89369 1.89023 1.87905 1.94479 1.90148 1.90282 1.92021 1.89663 1.89727 2.14328 2.23628 1.90357 1.94951 1.92219 1.89031 1.90403 1.91309 1.88352 3.12237 3.13972 0.31077 -1.78350 2.42636 3.02939 -0.12221 -3.04491 -0.98738 1.18944 0.30324 2.36076 -1.74560 1.96326 -0.15856 -2.22662 -1.40269 2.75867 0.69061 3.00182 -0.12908 0.06249 -3.06841 -0.35189 1.68808 -2.39522 -2.41596 -0.37599 1.82389 1.67633 -2.56689 -0.36701 -0.93992 1.17782 -3.03062 0.98624 3.10398 -1.10446 -3.10382 -0.98608 1.08866 1.01350 3.11004 -1.08975 -0.89632 1.20022 -2.99958 -3.08754 -0.99099 1.09240 -3.08082 -0.96219 1.09387 -0.96992 1.14872 -3.07842 1.10541 -3.05914 -1.00309</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">0.000073 0.000010 0.001940 0.000574</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">-3.278144e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">10 6 10 5 9 10 12 6 7 8 13 14 15 16 17 18 19 20 11 21 22 12 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.692 1.4967 1.4045 1.505 1.4659 1.3812 1.1935 1.5587 1.5419 1.5491 1.1045 1.1003 1.1042 1.105 1.105 1.1042 1.1051 1.1048 1.5594 1.103 1.1058 1.4703 1.1055 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">6 5 5 9 3 3 3 6 6 7 2 2 2 5 5 13 5 5 5 15 15 16 5 5 5 18 18 19 3 3 3 11 11 21 1 1 2 9 9 9 12 12 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">10 9 10 10 6 7 8 7 8 8 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 11 21 22 21 22 22 2 3 3 12 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">108.3613 123.8286 113.075 121.9918 99.3504 112.0228 110.1609 111.5281 111.7197 111.498 105.7774 107.4835 107.1108 112.1562 113.3692 110.5283 111.0987 111.4975 109.9538 108.6362 108.2282 107.2934 110.7686 110.2694 111.2325 108.5 108.3051 107.6598 111.428 108.9509 109.014 110.026 108.6672 108.7066 122.7991 128.131 109.0667 111.7003 110.1348 108.3142 109.0897 109.6118 107.9109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">20</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8977</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 10 10 6 6 9 9 9 10 10 10 5 5 5 10 10 10 5 5 9 9 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 3 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">6 6 6 10 10 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">5 13 14 1 3 6 7 8 6 7 8 11 21 22 11 21 22 1 2 1 2 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 12 23 24 12 23 24 12 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">17.7822 -102.2095 138.9974 173.5966 -7.0015 -174.4998 -56.61 68.1141 17.3366 135.2265 -100.0494 112.4788 -9.103 -127.5925 -80.3772 158.0411 39.5516 171.9899 -7.3709 3.5799 -175.7809 -20.1273 96.7535 -137.2018 -138.3876 -21.5069 104.5379 96.0777 -147.0416 -20.9969 -53.8652 67.4736 -173.6521 56.4976 177.8364 -63.2892 -177.845 -56.5062 62.3681 58.0514 178.1714 -62.46 -51.3726 68.7474 -171.884 -176.9239 -56.8039 62.5646 -176.5158 -55.1292 62.671 -55.5606 65.8261 -176.3738 63.3508 -175.2626</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.455621"
                                 y3="2.802807"
                                 z3="0.424069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.291391"
                                 y3="0.997665"
                                 z3="0.754457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.4328"
                                 y3="0.129562"
                                 z3="-0.161084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.359591"
                                 y3="-0.465041"
                                 z3="-0.368591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.324188"
                                 y3="-1.083857"
                                 z3="-0.041112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.600563"
                                 y3="-0.432105"
                                 z3="0.573019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.711948"
                                 y3="-2.11901"
                                 z3="0.900204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.605226"
                                 y3="-1.677447"
                                 z3="-1.419978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.945005"
                                 y3="0.080777"
                                 z3="-0.685745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.031766"
                                 y3="1.272341"
                                 z3="0.320946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.977509"
                                 y3="0.190761"
                                 z3="0.457547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.30281"
                                 y3="-0.171493"
                                 z3="-0.004587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.861258"
                                 y3="-0.795857"
                                 z3="1.578299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.482949"
                                 y3="-0.451208"
                                 z3="-0.084791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.493977"
                                 y3="-1.699804"
                                 z3="1.891572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.230568"
                                 y3="-2.523819"
                                 z3="0.509126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.385653"
                                 y3="-2.972788"
                                 z3="1.047293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.971252"
                                 y3="-0.920209"
                                 z3="-2.127872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.36082"
                                 y3="-2.471169"
                                 z3="-1.368094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.708447"
                                 y3="-2.12278"
                                 z3="-1.86934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.085284"
                                 y3="-0.865487"
                                 z3="-1.254594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.091681"
                                 y3="0.926111"
                                 z3="-1.405055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.684415"
                                 y3="-0.448251"
                                 z3="1.322744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.980899"
                                 y3="1.238402"
                                 z3="0.861368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.16339999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N2OS/c1-8(2)6-11-7(12)10(8)5-3-4-9/h3,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,6,10,5,4,3,2,1/E:(1,2)/CRV:4.2,7.3,9.1,12.1/rA:24S1ONN1CCCCCC3CC2HHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s5;s3;s1s2s3;s9;s4s11;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.595717 0.000000 2.736634 2.246370 0.000000 5.873109 6.901906 4.833593 0.000000 4.009608 2.429227 1.510414 5.726737 0.000000 3.884278 1.474025 2.356602 7.023636 1.559189 0.000000 4.951433 3.497077 2.502066 5.483244 1.527238 2.553344 0.000000 4.979435 3.514998 2.494931 6.176924 1.527286 2.552177 2.525108 0.000000 3.256208 3.659115 1.475126 3.472449 2.630810 3.797181 3.178017 3.183415 0.000000 1.638568 1.360159 1.377337 5.706197 2.401721 2.330193 3.455298 3.472884 2.518109 0.000000 3.569878 4.354625 2.489184 2.605167 3.574145 4.621692 3.572697 4.455479 1.544434 3.200658 0.000000 4.812069 5.765255 3.750988 1.155619 4.716233 5.937286 4.552994 5.325415 2.467156 4.580303 1.449558 0.000000 4.479924 2.054309 3.127181 7.486019 2.251226 1.100393 2.613442 3.368157 4.514645 3.034044 5.063908 6.394614 0.000000 4.473507 2.055087 3.105885 7.847685 2.249978 1.100765 3.380862 2.610025 4.500103 3.023829 5.524749 6.791995 1.808632 0.000000 4.735878 3.435123 2.750222 5.494552 2.191782 2.789865 1.098206 3.493099 3.447274 3.404369 3.426209 4.510737 2.553288 3.794596 0.000000 5.371316 4.338354 2.815967 4.696572 2.189411 3.520604 1.097793 2.794267 2.953313 4.004963 3.228530 3.903333 3.699780 4.294026 1.764971 0.000000 5.883100 4.082966 3.463045 6.426613 2.180932 2.855873 1.097475 2.795272 4.214220 4.321335 4.654750 5.561959 2.682985 3.469673 1.768723 1.761638 0.000000 4.761343 3.476859 2.708710 6.586488 2.190899 2.815864 3.491735 1.099317 3.403859 3.418570 4.848851 5.734513 3.813565 2.584448 4.352705 3.791218 3.825922 0.000000 5.886973 4.067291 3.455132 7.084312 2.181770 2.825452 2.826300 1.097091 4.231608 4.316608 5.407396 6.262936 3.426126 2.643158 3.834779 3.200315 2.652672 1.770453 0.000000 5.439214 4.373465 2.840275 5.539436 2.191099 3.521875 2.769549 1.097479 2.998410 4.053238 4.240429 4.834771 4.275691 3.698193 3.790695 2.588374 3.112534 1.762865 1.761522 0.000000 4.318412 4.348512 2.119072 3.415618 2.706618 4.136841 3.073193 2.815222 1.112961 3.396253 2.200716 2.638478 4.858531 4.733795 3.617805 2.567355 3.980569 3.179311 3.803515 2.275120 0.000000 3.043325 4.014198 2.122733 3.699837 3.425892 4.403430 4.223749 3.748606 1.119603 2.758257 2.189684 2.838157 5.243215 4.956546 4.503053 4.038270 5.229972 3.648688 4.843825 3.570960 1.797916 0.000000 3.994590 4.268566 2.649191 3.165038 3.363895 4.350102 2.951700 4.455916 2.204683 3.367740 1.114812 2.111304 4.566101 5.355634 2.575916 2.661509 3.984279 5.049099 5.262769 4.326573 2.678753 3.111445 0.000000 2.928348 4.280403 2.846204 3.173751 4.138956 4.885032 4.304085 5.154319 2.192426 3.060941 1.122780 2.117813 5.300819 5.796864 3.977359 4.164377 5.394660 5.405058 6.130411 5.097734 3.115409 2.454569 1.773575 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0099362 0.6168249 0.4308885</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.99492 -9.98053 -9.97506 -9.95429 -9.95008 -9.92109 -9.91923 -7.63989 -5.66329 -5.65578 -5.65046 -1.03529 -0.89224 -0.85874 -0.78336 -0.74632 -0.70154 -0.66463 -0.65384 -0.64007 -0.56961 -0.53208 -0.49161 -0.47174 -0.46633 -0.45793 -0.43760 -0.42214 -0.41094 -0.39219 -0.38421 -0.37894 -0.36604 -0.36099 -0.35010 -0.34610 -0.33422 -0.31319 -0.30814 -0.30428 -0.29971 -0.24447 -0.20403 -0.18782</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.7223 -0.3962 11.1185 -12.7125 -5.1659 -3.5432</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">120.7398 -74.1508 -20.1444 -13.6879 -12.3350 6.9571 -5.5493 -17.3929 -13.1333 -4.5964</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2561.3652 -1272.9718 -333.0191 -138.0350 -139.0735 -53.1226 -89.7962 -54.3521 -82.6196 -549.7922 -384.7962 -262.2161 -45.3993 -28.2243 -11.9204</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.374015"
                                 y3="2.833325"
                                 z3="-0.077056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.359833"
                                 y3="1.054039"
                                 z3="0.471363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.396995"
                                 y3="0.066432"
                                 z3="-0.094204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.51045"
                                 y3="-0.11343"
                                 z3="-0.281134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.342405"
                                 y3="-1.102836"
                                 z3="-0.029535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.546476"
                                 y3="-0.415839"
                                 z3="0.682963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.772292"
                                 y3="-2.261421"
                                 z3="0.813229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.712795"
                                 y3="-1.569666"
                                 z3="-1.459414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.983535"
                                 y3="-0.026112"
                                 z3="-0.578517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.024689"
                                 y3="1.281467"
                                 z3="0.099342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.008278"
                                 y3="0.210713"
                                 z3="0.572839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.393691"
                                 y3="0.038152"
                                 z3="0.111614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.544418"
                                 y3="-0.597134"
                                 z3="1.77244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.521334"
                                 y3="-0.684168"
                                 z3="0.249002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.474966"
                                 y3="-1.913226"
                                 z3="1.818017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.105114"
                                 y3="-2.723269"
                                 z3="0.325614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.535329"
                                 y3="-3.051626"
                                 z3="0.933015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.170096"
                                 y3="-0.745298"
                                 z3="-2.03427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.432418"
                                 y3="-2.40709"
                                 z3="-1.414352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.821508"
                                 y3="-1.922852"
                                 z3="-2.008439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.140524"
                                 y3="-1.022493"
                                 z3="-1.024899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.143911"
                                 y3="0.741189"
                                 z3="-1.35846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.814313"
                                 y3="-0.490525"
                                 z3="1.405116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.869655"
                                 y3="1.239766"
                                 z3="0.955527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.16339999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N2OS/c1-8(2)6-11-7(12)10(8)5-3-4-9/h3,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,6,10,5,4,3,2,1/E:(1,2)/CRV:4.2,7.3,9.1,12.1/rA:24S1ONN1CCCCCC3CC2HHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s5;s3;s1s2s3;s9;s4s11;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.722148 0.000000 2.767041 2.268913 0.000000 5.708153 7.009281 4.914297 0.000000 4.053813 2.436836 1.505048 5.941224 0.000000 3.981744 1.496714 2.335988 7.128895 1.558655 0.000000 5.187260 3.691806 2.526495 5.806795 1.541946 2.563370 0.000000 4.805161 3.321203 2.504385 6.499057 1.549088 2.572182 2.554990 0.000000 3.204806 3.667026 1.465942 3.540507 2.621204 3.768845 3.164884 3.229355 0.000000 1.691967 1.404540 1.381221 5.720862 2.408829 2.353147 3.622898 3.321472 2.490425 0.000000 3.602190 4.449932 2.500221 2.663682 3.649019 4.598965 3.728378 4.598498 1.559425 3.251092 0.000000 4.695125 5.853588 3.796375 1.193473 4.873642 5.984826 4.809961 5.579374 2.507841 4.589996 1.470332 0.000000 4.460867 2.110272 2.921662 7.363580 2.224340 1.104461 2.613497 3.475960 4.277794 2.939044 4.776893 6.198635 0.000000 4.731245 2.102354 3.231514 8.069470 2.236201 1.100304 3.219209 2.640759 4.627274 3.181094 5.610908 6.954006 1.811851 0.000000 5.111872 3.764421 2.753491 5.700884 2.196049 2.796725 1.104192 3.520200 3.381094 3.669074 3.496868 4.656844 2.452918 3.640433 0.000000 5.591729 4.512789 2.865447 5.156199 2.201646 3.533109 1.104950 2.796769 2.977201 4.167201 3.505910 4.299533 3.692395 4.161121 1.794416 0.000000 6.082889 4.213005 3.474661 6.830710 2.182087 2.834134 1.104988 2.819825 4.217006 4.442011 4.830086 5.875089 2.783420 3.164956 1.789847 1.779834 0.000000 4.456808 3.090600 2.750754 6.935593 2.198151 2.762889 3.515784 1.104159 3.547089 3.157853 5.016950 6.014512 3.827939 2.653848 4.367795 3.828577 3.811412 0.000000 5.786824 3.942157 3.464686 7.399222 2.192470 2.894273 2.781970 1.105064 4.246930 4.228289 5.524636 6.500103 3.666623 2.630768 3.811001 3.092979 2.594287 1.792948 0.000000 5.152835 4.168662 2.793163 5.889599 2.204500 3.534154 2.842334 1.104790 2.983367 3.840792 4.384380 5.109606 4.361307 3.730876 3.842128 2.635735 3.230453 1.790528 1.783945 0.000000 4.249655 4.336276 2.101409 3.568751 2.676218 4.108381 2.927887 2.937623 1.103032 3.355637 2.196944 2.737407 4.645949 4.844606 3.389009 2.405950 3.887287 3.472157 3.851584 2.372249 0.000000 2.884983 3.965141 2.104289 3.636564 3.368714 4.373223 4.171778 3.675733 1.105796 2.668316 2.181388 2.777930 5.019703 5.136154 4.444850 3.989696 5.178285 3.694456 4.764968 3.373790 1.794952 0.000000 4.246597 4.547644 2.729111 3.202311 3.521082 4.420811 3.190130 4.670179 2.200152 3.592344 1.105460 2.108810 4.375481 5.462896 2.726787 3.011948 4.242903 5.269707 5.445857 4.544390 2.577200 3.099018 0.000000 2.939339 4.261159 2.759774 3.214696 4.095786 4.724144 4.388445 5.153523 2.177372 3.018612 1.106624 2.116306 4.850319 5.767448 4.022748 4.383611 5.478181 5.403606 6.117493 5.101922 3.093791 2.475847 1.788603 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0103057 0.5935859 0.4207641</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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5050 NPrTT= 25040 LenC2= 4749 LenP2D= 16249.</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= 152 RedAO= T EigKep= 3.10D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24.</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">-893.895163926258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.920575025762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025411099504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.013879758684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093304732922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.702896227827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.310983530856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.052161357864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349265130037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.080844964067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028683606203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081132636932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000287672864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081184649155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052012223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081190549753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005900598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081052171087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000138378665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081051265640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000905447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081052620234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001354594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081052614901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081052665665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081052669798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081052669895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081052669915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.081052669930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-894.081052670</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.910991027474e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.707033540514e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.118800370743e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491452.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89734 IEndB=       89734 NGot=   402653184 MDV=   334952445</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   334952445 LenY=   334928900</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.58424130e+00 -2.27766210e+00 -1.03584968e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021750577 0.037390005 -0.000868197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022189905 -0.000058700 0.008989010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048999 -0.006948048 -0.002951064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078267477 -0.022064425 -0.028200554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001548196 0.005714192 -0.000551696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006626298 0.000711858 0.001932456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004506216 -0.005519997 0.005630935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001430306 -0.002078788 -0.009175622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010937374 0.003836359 -0.007247169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008875520 -0.016124009 -0.007275055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005195160 0.009874406 0.015095920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064793357 0.019422066 0.027173021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113028 -0.006200494 -0.000883304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000089671 -0.005951747 -0.001514440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000926182 0.003556143 0.003628036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003889441 -0.001559092 -0.003660126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004368801 -0.003262521 -0.000639563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001925972 0.004029438 0.000013795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003495218 -0.003966826 0.002215472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004916530 -0.002565944 -0.000442209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001900067 0.004423022 0.004429879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001266596 -0.005527132 0.006318042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002045794 0.000324999 -0.006422898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000718873 -0.007454765 -0.005594670</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078267477</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015324036</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">-894.091941991099</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091958259008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016267909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091958261332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091958310068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091958369100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091958370302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091958370364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091958370364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091958370387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-894.091958370</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.905858817246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.690393757047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.110775182732e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491452.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89734 IEndB=       89734 NGot=   402653184 MDV=   334952445</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   334952445 LenY=   334928900</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=  11628 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="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-88.044154 -18.821617 -14.065130 -14.020996 -10.031847 -9.996891 -9.982603 -9.972628 -9.956541 -9.955911 -9.927542 -9.921324 -7.646171 -5.670125 -5.662135 -5.656897 -1.018476 -0.894300 -0.843484 -0.779096 -0.742349 -0.690633 -0.661981 -0.653405 -0.638042 -0.568838 -0.528442 -0.490411 -0.472513 -0.464892 -0.454359 -0.437092 -0.422691 -0.408694 -0.389842 -0.383751 -0.377833 -0.364356 -0.362658 -0.346899 -0.345947 -0.336852 -0.315118 -0.307393 -0.300115 -0.295221 -0.247099 -0.206294 -0.190997 -0.056756 -0.024270 -0.015775 0.010053 0.040988 0.055102 0.067121 0.074212 0.079008 0.088174 0.092416 0.095567 0.104418 0.112579 0.122365 0.129032 0.133894 0.145067 0.157696 0.161120 0.168450 0.178875 0.192109 0.198757 0.205115 0.232129 0.236025 0.237615 0.268408 0.273292 0.282585 0.291186 0.297378 0.308048 0.315161 0.322057 0.333507 0.349146 0.359845 0.365725 0.375580 0.394409 0.404665 0.407043 0.410264 0.425670 0.442115 0.467809 0.485021 0.513190 0.535228 0.572205 0.580429 0.602516 0.614143 0.640414 0.648368 0.728896 0.751394 0.766764 0.789107 0.813950 0.820812 0.848092 0.874026 0.903687 0.919582 0.926536 0.960127 0.987506 1.000093 1.023466 1.039518 1.062249 1.082560 1.090948 1.111182 1.132951 1.167105 1.202376 1.224786 1.247846 1.265256 1.294058 1.364130 1.470139 1.702270 5.142618 5.176836 5.198875 7.421918 22.368854 22.433722 22.454065 22.544721 22.563918 22.598298 22.610448 22.633809 31.467478 31.481643 41.496894 191.663505</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">121.096077 29.115879 22.045725 22.047958 15.958455 15.960704 15.957029 15.958723 15.950212 15.956188 15.955871 15.955861 18.391190 17.449374 17.463710 17.469764 2.312701 2.083688 2.213679 1.524100 1.632317 1.854827 1.345586 1.702403 1.736962 1.632508 1.701320 1.380137 1.158221 1.561262 1.152627 1.190141 1.225106 1.172937 1.273131 1.228669 1.232662 1.551386 1.343792 1.427324 1.241608 1.888946 2.075648 1.962952 1.494627 1.428472 2.112392 1.850005 1.868086 2.095998 1.798029 1.726112 2.151964 1.154056 1.457051 1.569253 2.082423 1.174588 1.402542 1.283024 1.354820 1.636000 1.377753 1.195504 1.063321 1.274199 1.649934 1.434241 1.208108 1.253686 1.508932 1.235860 1.635636 1.640684 1.416568 1.862210 1.349915 1.523338 1.667884 1.750224 1.870163 1.710356 1.557702 1.760864 1.740086 1.661709 1.676340 2.249212 2.187694 2.280741 1.795670 1.989669 1.963403 2.337086 1.802050 1.764721 1.823933 1.772477 1.910838 2.494791 2.347799 2.397805 2.493901 2.168064 2.487806 2.038022 2.484612 2.802247 2.645232 2.842046 2.821784 3.185953 3.140869 2.982103 3.011469 3.108074 2.953525 3.185311 2.937328 2.847450 2.833528 2.581691 2.815090 2.714929 2.662002 2.621869 2.643326 2.856346 2.754591 2.913924 2.925321 2.871154 3.765329 3.258103 3.676339 5.261717 13.854493 13.852010 13.923733 29.738525 57.397935 57.411042 57.415489 57.399585 57.399002 57.397829 57.377570 57.382093 80.070301 80.064248 105.844942 495.161221</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.905858817246D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1996.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T05:37:24.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O N N C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.050938 -0.156625 -0.147886 0.016866 0.350730 -0.410538 -0.738081 -0.728352 -0.396235 -0.192664 -0.423340 -0.164369 0.243248 0.244942 0.235379 0.229838 0.234315 0.244648 0.232045 0.221731 0.227656 0.275703 0.255228 0.294822</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="44">-9.99689 -9.98260 -9.97263 -9.95654 -9.95591 -9.92754 -9.92132 -7.64617 -5.67013 -5.66214 -5.65690 -1.01848 -0.89430 -0.84348 -0.77910 -0.74235 -0.69063 -0.66198 -0.65341 -0.63804 -0.56884 -0.52844 -0.49041 -0.47251 -0.46489 -0.45436 -0.43709 -0.42269 -0.40869 -0.38984 -0.38375 -0.37783 -0.36436 -0.36266 -0.34690 -0.34595 -0.33685 -0.31512 -0.30739 -0.30012 -0.29522 -0.24710 -0.20629 -0.19100</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.05676 -0.02427 -0.01577 0.01005 0.04099 0.05510 0.06712 0.07421 0.07901 0.08817 0.09242 0.09557 0.10442 0.11258 0.12237 0.12903 0.13389 0.14507 0.15770 0.16112 0.16845 0.17888 0.19211 0.19876 0.20511 0.23213 0.23603 0.23762 0.26841 0.27329 0.28258 0.29119 0.29738 0.30805 0.31516 0.32206 0.33351 0.34915 0.35985 0.36573 0.37558 0.39441 0.40467 0.40704 0.41026 0.42567 0.44212 0.46781 0.48502 0.51319 0.53523 0.57221 0.58043 0.60252 0.61414 0.64041 0.64837 0.72890 0.75139 0.76676 0.78911 0.81395 0.82081 0.84809 0.87403 0.90369 0.91958 0.92654 0.96013 0.98751 1.00009 1.02347 1.03952 1.06225 1.08256 1.09095 1.11118 1.13295 1.16711 1.20238 1.22479 1.24785 1.26526 1.29406 1.36413 1.47014 1.70227 5.14262 5.17684 5.19887 7.42192 22.36885 22.43372 22.45406 22.54472 22.56392 22.59830 22.61045 22.63381 31.46748 31.48164 41.49689 191.66351</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O N N C C C C C C C C H H H H H H H H H H H H</array>
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               <property>
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                            size="3">1.60844908e+00 -2.52237127e+00 2.98782064e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0883 -6.4112 0.7594</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6416</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.1253 -87.8440 -76.3348</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.6656 -3.4446 -0.7702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.6906 0.5907 12.0999 -10.6656 -3.4446 -0.7702</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">135.1651 -82.6513 1.8693 -13.8140 -29.3106 14.9021 -2.6104 -18.2017 -1.3935 -3.3614</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2735.6123 -1295.2079 -304.7040 -46.5038 -84.2029 -9.8759 -11.5135 -12.3089 -13.4767 -560.8136 -392.1690 -260.0587 -11.3117 -8.6675 9.0134</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">-894.0919584</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.869E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.138E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.435145,0.4391791,8.9959658,-7.9296244,-2.5609958,-0.5726609</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12N2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6084491 -2.5223713 0.2987821</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.37401495"
                        y3="2.83332468"
                        z3="-0.07705598">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000031843 0.000042420 0.000000074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000096892 0.000028394 -0.000010532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001396 -0.000010529 0.000007603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012374 -0.000015467 -0.000000298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006444 0.000057132 -0.000009090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003724 -0.000012356 0.000011641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007378 -0.000018863 0.000011179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013107 -0.000011767 -0.000000308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020339 0.000013481 -0.000002356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000090552 -0.000047851 -0.000004649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022675 -0.000024085 0.000024051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009324 -0.000012028 -0.000014785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004984 0.000004926 0.000001215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001250 0.000006250 0.000006913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000217 0.000003297 -0.000001615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005149 0.000000481 -0.000000515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008099 0.000005241 0.000002688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002094 0.000004244 -0.000000501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008386 0.000006056 0.000002532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008198 0.000004616 0.000002003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003656 -0.000004546 0.000009840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012988 -0.000006948 -0.000011111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000067 -0.000011862 -0.000007071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002785 -0.000000236 -0.000016906</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.35983287"
                        y3="1.05403929"
                        z3="0.47136273"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.39699518"
                        y3="0.06643181"
                        z3="-0.09420389"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.51045023"
                        y3="-0.11342958"
                        z3="-0.28113371"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.34240484"
                        y3="-1.10283583"
                        z3="-0.02953541"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.54647608"
                        y3="-0.41583945"
                        z3="0.6829626"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.77229232"
                        y3="-2.26142059"
                        z3="0.81322912"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.71279469"
                        y3="-1.56966644"
                        z3="-1.45941413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.98353488"
                        y3="-0.02611209"
                        z3="-0.57851652"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0246886"
                        y3="1.28146738"
                        z3="0.0993424"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.00827817"
                        y3="0.21071321"
                        z3="0.57283909"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.39369145"
                        y3="0.03815245"
                        z3="0.11161443"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.54441826"
                        y3="-0.59713417"
                        z3="1.77244037"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.52133367"
                        y3="-0.6841679"
                        z3="0.24900177"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.4749659"
                        y3="-1.91322645"
                        z3="1.81801653"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.10511431"
                        y3="-2.72326855"
                        z3="0.32561385"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.53532913"
                        y3="-3.05162576"
                        z3="0.93301513"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.17009648"
                        y3="-0.74529781"
                        z3="-2.03427006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.43241848"
                        y3="-2.40708966"
                        z3="-1.41435166"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.82150818"
                        y3="-1.92285153"
                        z3="-2.00843944"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.14052437"
                        y3="-1.0224934"
                        z3="-1.02489934"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.14391068"
                        y3="0.74118946"
                        z3="-1.35846015"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.81431342"
                        y3="-0.49052452"
                        z3="1.40511626"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.86965512"
                        y3="1.23976644"
                        z3="0.95552701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.16339999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12N2OS/c1-8(2)6-11-7(12)10(8)5-3-4-9/h3,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,6,10,5,4,3,2,1/E:(1,2)/CRV:4.2,7.3,9.1,12.1/rA:24S1ONN1CCCCCC3CC2HHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s5;s3;s1s2s3;s9;s4s11;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275666</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12N2OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.37402"
                        y3="2.83333"
                        z3="-0.07706"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.35983"
                        y3="1.05404"
                        z3="0.47136"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.3970"
                        y3="0.06643"
                        z3="-0.0942"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.51045"
                        y3="-0.11343"
                        z3="-0.28113"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.34241"
                        y3="-1.10284"
                        z3="-0.02954"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.54648"
                        y3="-0.41584"
                        z3="0.68296"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.77229"
                        y3="-2.26142"
                        z3="0.81323"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7128"
                        y3="-1.56967"
                        z3="-1.45941"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.98354"
                        y3="-0.02611"
                        z3="-0.57852"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.02469"
                        y3="1.28147"
                        z3="0.09934"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.00828"
                        y3="0.21071"
                        z3="0.57284"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.39369"
                        y3="0.03815"
                        z3="0.11161"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.54442"
                        y3="-0.59713"
                        z3="1.77244"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.52133"
                        y3="-0.68417"
                        z3="0.2490"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.47497"
                        y3="-1.91323"
                        z3="1.81802"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.10511"
                        y3="-2.72327"
                        z3="0.32561"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.53533"
                        y3="-3.05163"
                        z3="0.93302"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1701"
                        y3="-0.7453"
                        z3="-2.03427"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.43242"
                        y3="-2.40709"
                        z3="-1.41435"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.82151"
                        y3="-1.92285"
                        z3="-2.00844"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.14052"
                        y3="-1.02249"
                        z3="-1.0249"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.14391"
                        y3="0.74119"
                        z3="-1.35846"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.81431"
                        y3="-0.49053"
                        z3="1.40512"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.86966"
                        y3="1.23977"
                        z3="0.95553"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C8H12N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.16339999999997</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/C8H12N2OS/c1-8(2)6-11-7(12)10(8)5-3-4-9/h3,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,6,10,5,4,3,2,1/E:(1,2)/CRV:4.2,7.3,9.1,12.1/rA:24S1ONN1CCCCCC3CC2HHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s5;s3;s1s2s3;s9;s4s11;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/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-881.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=000275666-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275666</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000334 0.000072 0.058102 0.013069</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.135397e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">794.9407234241</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.374015"
                                 y3="2.833325"
                                 z3="-0.077056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.359833"
                                 y3="1.054039"
                                 z3="0.471363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.396995"
                                 y3="0.066432"
                                 z3="-0.094204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.51045"
                                 y3="-0.11343"
                                 z3="-0.281134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.342405"
                                 y3="-1.102836"
                                 z3="-0.029535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.546476"
                                 y3="-0.415839"
                                 z3="0.682963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.772292"
                                 y3="-2.261421"
                                 z3="0.813229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.712795"
                                 y3="-1.569666"
                                 z3="-1.459414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.983535"
                                 y3="-0.026112"
                                 z3="-0.578517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.024689"
                                 y3="1.281467"
                                 z3="0.099342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.008278"
                                 y3="0.210713"
                                 z3="0.572839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.393691"
                                 y3="0.038152"
                                 z3="0.111614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.544418"
                                 y3="-0.597134"
                                 z3="1.77244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.521334"
                                 y3="-0.684168"
                                 z3="0.249002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.474966"
                                 y3="-1.913226"
                                 z3="1.818017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.105114"
                                 y3="-2.723269"
                                 z3="0.325614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.535329"
                                 y3="-3.051626"
                                 z3="0.933015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.170096"
                                 y3="-0.745298"
                                 z3="-2.03427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.432418"
                                 y3="-2.40709"
                                 z3="-1.414352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.821508"
                                 y3="-1.922852"
                                 z3="-2.008439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.140524"
                                 y3="-1.022493"
                                 z3="-1.024899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.143911"
                                 y3="0.741189"
                                 z3="-1.35846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.814313"
                                 y3="-0.490525"
                                 z3="1.405116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.869655"
                                 y3="1.239766"
                                 z3="0.955527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.16339999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N2OS/c1-8(2)6-11-7(12)10(8)5-3-4-9/h3,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,6,10,5,4,3,2,1/E:(1,2)/CRV:4.2,7.3,9.1,12.1/rA:24S1ONN1CCCCCC3CC2HHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s5;s3;s1s2s3;s9;s4s11;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.722149 0.000000 2.767042 2.268913 0.000000 5.708153 7.009281 4.914296 0.000000 4.053813 2.436836 1.505048 5.941224 0.000000 3.981744 1.496714 2.335989 7.128895 1.558655 0.000000 5.187260 3.691806 2.526496 5.806794 1.541947 2.563371 0.000000 4.805161 3.321202 2.504385 6.499057 1.549088 2.572182 2.554991 0.000000 3.204807 3.667027 1.465942 3.540507 2.621204 3.768846 3.164884 3.229355 0.000000 1.691968 1.404540 1.381220 5.720862 2.408828 2.353146 3.622899 3.321471 2.490426 0.000000 3.602191 4.449931 2.500220 2.663682 3.649019 4.598965 3.728378 4.598498 1.559425 3.251092 0.000000 4.695125 5.853587 3.796375 1.193473 4.873642 5.984825 4.809960 5.579373 2.507840 4.589996 1.470332 0.000000 4.460867 2.110271 2.921661 7.363579 2.224339 1.104460 2.613497 3.475960 4.277794 2.939043 4.776892 6.198635 0.000000 4.731246 2.102354 3.231514 8.069470 2.236202 1.100305 3.219210 2.640758 4.627275 3.181093 5.610908 6.954005 1.811851 0.000000 5.111872 3.764421 2.753491 5.700884 2.196049 2.796725 1.104193 3.520200 3.381094 3.669074 3.496868 4.656844 2.452918 3.640433 0.000000 5.591730 4.512789 2.865448 5.156199 2.201646 3.533109 1.104949 2.796769 2.977202 4.167201 3.505910 4.299533 3.692394 4.161121 1.794416 0.000000 6.082889 4.213005 3.474661 6.830710 2.182087 2.834134 1.104988 2.819826 4.217006 4.442011 4.830086 5.875089 2.783420 3.164956 1.789847 1.779834 0.000000 4.456808 3.090600 2.750754 6.935592 2.198151 2.762890 3.515784 1.104159 3.547088 3.157853 5.016950 6.014511 3.827938 2.653849 4.367795 3.828577 3.811412 0.000000 5.786824 3.942157 3.464686 7.399221 2.192470 2.894274 2.781970 1.105064 4.246930 4.228288 5.524636 6.500102 3.666624 2.630769 3.811001 3.092979 2.594287 1.792948 0.000000 5.152835 4.168662 2.793163 5.889598 2.204500 3.534154 2.842334 1.104790 2.983367 3.840792 4.384380 5.109605 4.361306 3.730876 3.842128 2.635735 3.230452 1.790528 1.783944 0.000000 4.249655 4.336275 2.101408 3.568751 2.676218 4.108381 2.927887 2.937623 1.103031 3.355637 2.196944 2.737406 4.645948 4.844606 3.389009 2.405951 3.887287 3.472157 3.851584 2.372249 0.000000 2.884983 3.965142 2.104289 3.636563 3.368714 4.373223 4.171778 3.675733 1.105795 2.668317 2.181387 2.777929 5.019703 5.136155 4.444850 3.989696 5.178284 3.694456 4.764967 3.373790 1.794951 0.000000 4.246598 4.547644 2.729111 3.202311 3.521082 4.420810 3.190130 4.670179 2.200153 3.592344 1.105460 2.108810 4.375480 5.462895 2.726786 3.011948 4.242902 5.269706 5.445856 4.544389 2.577199 3.099018 0.000000 2.939339 4.261159 2.759774 3.214696 4.095786 4.724144 4.388444 5.153523 2.177372 3.018612 1.106624 2.116306 4.850318 5.767448 4.022747 4.383611 5.478181 5.403606 6.117493 5.101922 3.093790 2.475847 1.788603 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12N2OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.011293"
                                 y3="2.673029"
                                 z3="0.157582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.172692"
                                 y3="1.112115"
                                 z3="-0.391961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.306158"
                                 y3="-0.077777"
                                 z3="0.106212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.562425"
                                 y3="-0.742157"
                                 z3="0.182408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.363123"
                                 y3="-1.146709"
                                 z3="0.032865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.507102"
                                 y3="-0.326194"
                                 z3="-0.636067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.925991"
                                 y3="-2.332411"
                                 z3="-0.850666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.750317"
                                 y3="-1.613393"
                                 z3="1.458334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.067547"
                                 y3="-0.318038"
                                 z3="0.558092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.814794"
                                 y3="1.197641"
                                 z3="-0.043349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.088472"
                                 y3="-0.151732"
                                 z3="-0.608895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.458719"
                                 y3="-0.471453"
                                 z3="-0.18219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.543681"
                                 y3="-0.4774"
                                 z3="-1.729516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.49518"
                                 y3="-0.509395"
                                 z3="-0.187949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.61506"
                                 y3="-1.98805"
                                 z3="-1.852653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.089161"
                                 y3="-2.890903"
                                 z3="-0.393813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.765244"
                                 y3="-3.040608"
                                 z3="-0.97359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.11321"
                                 y3="-0.764006"
                                 z3="2.063327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.549596"
                                 y3="-2.374828"
                                 z3="1.407976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.887809"
                                 y3="-2.066798"
                                 z3="1.978973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.134192"
                                 y3="-1.336665"
                                 z3="0.975986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.317514"
                                 y3="0.408584"
                                 z3="1.353278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.810589"
                                 y3="-0.807934"
                                 z3="-1.454011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.044531"
                                 y3="0.895884"
                                 z3="-0.962711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.16339999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N2OS/c1-8(2)6-11-7(12)10(8)5-3-4-9/h3,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,6,10,5,4,3,2,1/E:(1,2)/CRV:4.2,7.3,9.1,12.1/rA:24S1ONN1CCCCCC3CC2HHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s5;s3;s1s2s3;s9;s4s11;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0103056 0.5935859 0.4207641</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= 5050 NPrTT= 25040 LenC2= 4749 LenP2D= 16249.</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= 152 RedAO= T EigKep= 3.10D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 149 149 149 149 150 MxSgAt= 24 MxSgA2= 24.</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">-893.908386204515</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.917537484702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009151280188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.009048171018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091510686316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.741665118424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.267383052593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.070971203119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329306084694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091069169332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020097966213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091639953808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000570784476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091748658562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108704754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091754535802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005877240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091755597534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001061732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091934840076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179242542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091935078454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091934863972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000214482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091935205519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091935216813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091935217854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091935218016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091935218032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.091935218054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-894.091935218</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">8.905861096177e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.690394192617e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.110775424357e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89986 IEndB=       89986 NGot=   402653184 MDV=   334952193</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   334952193 LenY=   334928648</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=  11628 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652788 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=69408875.</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= 11628 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 6.73D-15 1.33D-09 XBig12= 2.30D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 1.43D+02 3.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 7.77D-01 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 4.50D-04 3.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 6.25D-08 4.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 1.07D-11 3.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 1.28D-15 4.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 337 with 75 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 114.77 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">133.941 7.696 129.525 7.348 1.511 80.837</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">231.841 21.839 248.959 27.534 4.958 130.166</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">PT899.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T05:41:35.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-88.04414 -18.82161 -14.06512 -14.02100 -10.03184 -9.99689 -9.98260 -9.97262 -9.95654 -9.95591 -9.92754 -9.92132 -7.64616 -5.67012 -5.66213 -5.65689 -1.01847 -0.89430 -0.84349 -0.77909 -0.74235 -0.69063 -0.66198 -0.65340 -0.63804 -0.56884 -0.52844 -0.49041 -0.47251 -0.46489 -0.45436 -0.43709 -0.42269 -0.40869 -0.38984 -0.38375 -0.37783 -0.36435 -0.36266 -0.34690 -0.34595 -0.33685 -0.31512 -0.30739 -0.30012 -0.29522 -0.24710 -0.20629 -0.19100</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.05675 -0.02427 -0.01578 0.01006 0.04099 0.05511 0.06712 0.07422 0.07900 0.08818 0.09242 0.09558 0.10443 0.11259 0.12237 0.12904 0.13390 0.14507 0.15770 0.16112 0.16846 0.17888 0.19213 0.19877 0.20512 0.23214 0.23604 0.23763 0.26842 0.27331 0.28258 0.29119 0.29738 0.30806 0.31515 0.32206 0.33352 0.34917 0.35985 0.36574 0.37559 0.39441 0.40467 0.40706 0.41027 0.42567 0.44212 0.46783 0.48502 0.51317 0.53523 0.57220 0.58045 0.60252 0.61415 0.64046 0.64835 0.72892 0.75141 0.76676 0.78911 0.81395 0.82082 0.84810 0.87403 0.90369 0.91959 0.92654 0.96014 0.98756 1.00011 1.02346 1.03952 1.06227 1.08256 1.09095 1.11118 1.13295 1.16711 1.20238 1.22479 1.24785 1.26527 1.29406 1.36415 1.47014 1.70226 5.14262 5.17681 5.19888 7.42194 22.36886 22.43373 22.45407 22.54473 22.56392 22.59830 22.61045 22.63381 31.46748 31.48164 41.49690 191.66352</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O N N C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.024715 -0.181785 -0.138469 -0.013167 0.300185 -0.384168 -0.715965 -0.688279 -0.396344 -0.155536 -0.411675 -0.142747 0.236976 0.239332 0.229425 0.225336 0.231370 0.246817 0.223310 0.220741 0.227465 0.281194 0.250206 0.291064</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.024715 -0.181785 -0.138469 -0.013167 0.300185 0.092140 -0.029834 0.002589 0.112315 -0.155536 0.129595 -0.142747</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">-1.85424760e+00 -2.34376371e+00 -3.26818788e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.33941318e+02 7.69576754e+00 1.29525129e+02 7.34832896e+00 1.51095875e+00 8.08374409e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.9655 -4.7589 -0.0023 -0.0010 0.0016 11.0139 46.6523 52.9682 74.2079</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">46.6421 52.9513 74.0932 93.1429 142.3294 164.4186 224.2353 236.4563 261.5192 273.6022 283.9224 322.3337 363.1150 375.8141 447.6911 451.0819 490.2587 511.8922 599.4727 612.9154 709.8201 753.1544 828.4545 876.1010 917.4083 922.0281 945.3296 953.5780 973.4700 1013.5209 1020.3530 1048.8546 1081.8008 1135.4534 1171.6171 1182.1137 1235.8481 1248.3161 1261.6596 1282.1183 1311.4436 1342.3571 1359.1152 1383.1152 1400.0098 1401.7098 1447.8410 1459.9968 1463.5081 1469.1795 1476.8678 1483.6159 1488.7732 2199.0791 2984.4203 2987.4787 2996.6850 3008.4818 3022.3045 3057.3597 3079.3224 3084.8562 3087.9937 3089.3765 3093.7143 3112.2751</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">7.2734 3.4916 2.9729 4.0502 4.5733 7.1585 1.1911 2.1911 1.4867 2.9214 1.7338 2.7335 3.0128 3.4016 4.3916 4.0818 5.9440 3.6965 6.9616 5.5371 4.7259 1.4496 3.1498 2.6352 3.8310 2.0948 3.0207 1.6790 1.6530 1.4482 4.1701 2.4462 3.2622 1.4520 2.2023 1.6542 2.1600 2.3282 2.1818 1.6920 1.3331 1.4131 1.4098 1.2254 2.1411 1.2139 1.1091 1.1283 1.0725 1.1064 1.0744 1.0709 1.0655 12.4276 1.0355 1.0361 1.0593 1.0610 1.0624 1.1002 1.0995 1.1006 1.1017 1.1012 1.1008 1.1057</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0093 0.0058 0.0096 0.0207 0.0546 0.1140 0.0353 0.0722 0.0599 0.1288 0.0823 0.1673 0.2340 0.2831 0.5186 0.4893 0.8417 0.5707 1.4740 1.2256 1.4029 0.4845 1.2737 1.1917 1.8997 1.0493 1.5904 0.8995 0.9230 0.8765 2.5580 1.5856 2.2493 1.1029 1.7811 1.3620 1.9437 2.1376 2.0462 1.6387 1.3508 1.5002 1.5343 1.3812 2.4725 1.4052 1.3698 1.4171 1.3535 1.4070 1.3806 1.3888 1.3914 35.4093 5.4338 5.4485 5.6049 5.6582 5.7175 6.0591 6.1425 6.1707 6.1896 6.1923 6.2077 6.3102</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">5.2607 0.2630 3.0755 7.8888 5.0093 2.2205 0.6370 1.5237 0.8114 1.2934 0.1217 0.8741 3.3505 1.3604 1.1220 5.2917 4.6577 6.8578 5.9233 1.1721 17.7218 7.5204 8.8702 1.5695 38.4543 3.3380 0.4039 14.0419 7.4955 1.8991 6.3609 32.6183 97.4265 14.0112 15.9646 141.0947 8.2563 16.9285 130.5196 23.9823 43.1559 20.1867 88.8019 42.5164 159.1653 3.8012 12.7991 35.6605 9.3108 14.9754 22.4632 40.1087 6.3086 17.2666 13.8095 13.9702 12.0163 17.3445 38.6254 6.4666 2.1575 45.1426 7.9636 11.6592 29.7638 20.3569</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.17 -0.11 -0.01 0.04 0.04 0.03 -0.02 -0.09 -0.04 0.07 0.46 0.09 -0.10 -0.01 -0.01 -0.06 0.07 0.04 -0.22 -0.04 -0.02 -0.09 0.01 0.01 -0.03 -0.17 -0.06 0.06 -0.05 -0.01 -0.03 -0.12 -0.05 0.02 0.18 0.03 -0.11 0.08 0.04 -0.06 0.14 0.07 -0.22 -0.06 -0.03 -0.26 -0.12 -0.05 -0.28 0.03 -0.01 -0.01 0.04 0.02 -0.14 0.07 0.03 -0.10 -0.05 -0.02 -0.05 -0.19 -0.11 0.00 -0.22 -0.02 0.11 -0.24 0.00 -0.19 -0.15 -0.14 -0.03 -0.02 0.13 0.02 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.02 -0.12 -0.01 0.00 0.00 0.09 -0.02 -0.18 0.01 -0.12 0.17 -0.14 0.19 0.02 0.01 -0.02 -0.03 0.01 -0.02 0.01 0.01 0.02 -0.03 0.02 0.02 -0.07 0.29 0.01 -0.19 0.01 -0.05 -0.36 0.11 -0.25 0.16 -0.07 -0.12 0.31 -0.02 -0.08 0.18 -0.19 0.27 -0.12 -0.13 0.18 0.06 -0.18 0.26 0.16 0.02 -0.04 -0.06 0.01 -0.04 0.00 0.00 0.05 -0.05 -0.01 0.03 0.01 0.00 0.03 0.00 0.02 0.01 -0.05 -0.02 0.03 0.14 0.01 0.10 -0.09 0.02 0.01 0.02 0.04 0.01 -0.04 0.13 0.06 0.00 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                  <atom elementType="H"
                        id="a17"
                        x3="1.535329"
                        y3="-3.051626"
                        z3="0.933015"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.170096"
                        y3="-0.745298"
                        z3="-2.03427"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.432418"
                        y3="-2.40709"
                        z3="-1.414352"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.821508"
                        y3="-1.922852"
                        z3="-2.008439"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.140524"
                        y3="-1.022493"
                        z3="-1.024899"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.143911"
                        y3="0.741189"
                        z3="-1.35846"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.814313"
                        y3="-0.490525"
                        z3="1.405116"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.869655"
                        y3="1.239766"
                        z3="0.955527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.16339999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12N2OS/c1-8(2)6-11-7(12)10(8)5-3-4-9/h3,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,6,10,5,4,3,2,1/E:(1,2)/CRV:4.2,7.3,9.1,12.1/rA:24S1ONN1CCCCCC3CC2HHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s5;s3;s1s2s3;s9;s4s11;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
