<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244098</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-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="2.45743"
                        y3="1.6520"
                        z3="-0.25328"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.97717"
                        y3="-3.06118"
                        z3="0.32212"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.57228"
                        y3="-0.8675"
                        z3="0.03816"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.41176"
                        y3="0.33357"
                        z3="-0.3820"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.09203"
                        y3="0.84785"
                        z3="-0.21179"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.68796"
                        y3="1.73236"
                        z3="-0.33218"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.10221"
                        y3="-0.13351"
                        z3="-0.12812"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.17596"
                        y3="0.44067"
                        z3="-0.13593"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.55208"
                        y3="-1.93664"
                        z3="0.16003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.79576"
                        y3="-1.4685"
                        z3="0.07246"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.00554"
                        y3="-1.23288"
                        z3="0.10895"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54419"
                        y3="-0.45168"
                        z3="0.18541"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.58877"
                        y3="3.20607"
                        z3="-0.50702"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.55967"
                        y3="-2.23847"
                        z3="0.1522"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.09388"
                        y3="-2.33369"
                        z3="0.24556"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.50256"
                        y3="-0.75047"
                        z3="0.96766"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.53481"
                        y3="-0.96974"
                        z3="-0.8227"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.49491"
                        y3="0.08501"
                        z3="0.00531"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.45117"
                        y3="-0.6322"
                        z3="1.26783"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.59847"
                        y3="-1.41949"
                        z3="-0.34324"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.36182"
                        y3="2.14282"
                        z3="-1.21854"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.15664"
                        y3="2.2072"
                        z3="0.4104"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.34203"
                        y3="3.99761"
                        z3="-0.62068"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.93716"
                        y3="3.45436"
                        z3="0.34222"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.96103"
                        y3="3.18193"
                        z3="-1.40933"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C7H12N4OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.16609999999991</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/C7H12N4OS/c1-10-6(12)4-5(11(2)8)9-7(10)13-3/h4H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,10,7,9,8,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:25SO1NNN2NC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s3s5;s2s3;s7s9;s3;s4;s1;s10;s11;s11;s11;s12;s12;s12;s6;s6;s13;s13;s13;/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-31822.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=000244098.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000244098</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 16 14 14 14 14 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="25">31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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="25">0 0 2 2 2 2 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="25">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 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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 4 4 4 5 5 6 6 7 9 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 13 9 8 9 11 6 7 12 7 8 21 22 10 10 14 15 16 17 18 19 20 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7673 1.7984 1.2131 1.3779 1.4828 1.4808 1.4267 1.4133 1.4903 1.4109 1.3339 1.0298 1.0292 1.3843 1.4295 1.0876 1.1128 1.1032 1.1033 1.1065 1.1013 1.1041 1.0986 1.0988 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">8 8 8 9 6 6 7 7 4 4 21 4 4 5 1 1 3 2 2 3 7 7 9 3 3 3 15 15 16 4 4 4 18 18 19 1 1 1 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">13 9 11 11 7 12 12 8 21 22 22 5 10 10 3 5 5 3 10 10 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">104.5625 119.803 121.2435 118.9534 119.8104 110.8673 117.4866 117.705 107.4227 112.1861 105.8808 115.0174 123.3568 121.3908 116.7795 118.4421 124.7769 115.9949 129.9533 114.0511 122.2367 122.5395 115.21 109.0748 111.4306 111.4133 107.5323 107.5484 109.6844 109.5941 113.3534 108.4769 108.183 107.7568 109.3328 107.8208 111.8796 111.8766 108.8902 108.8078 107.4971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">13 13 8 8 8 9 9 11 11 8 8 11 11 8 8 8 9 9 9 7 7 12 12 6 6 12 12 6 6 6 7 7 7 8 8 7 7 4 4 5 5 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">8 8 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 6 6 6 6 7 7 7 7 12 12 12 12 12 12 7 7 8 8 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">3 5 23 24 25 1 5 1 5 2 10 2 10 15 16 17 15 16 17 21 22 21 22 5 10 5 10 18 19 20 18 19 20 4 10 1 3 9 14 9 14 7 14 7 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">178.8131 -1.612 -178.1824 62.1105 -58.5787 179.3221 -0.2229 -0.584 179.8711 -179.4183 0.3029 0.4898 -179.789 -179.6883 61.7473 -61.1146 0.4049 -118.1595 118.9786 79.1412 -36.8161 -138.8894 105.1532 -17.0961 168.4136 -156.6355 28.8741 30.8601 -90.1031 148.2643 173.8052 52.842 -68.7906 -172.4032 2.2061 179.4535 -1.0085 171.9553 -6.6299 -2.1948 179.22 -179.4398 -0.7581 0.8871 179.5688</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5671 NPrTT= 28274 LenC2= 5265 LenP2D= 17477.</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= 162 RedAO= T EigKep= 1.94D-03 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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 11 out of a maximum of 121</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="69">0.00092 0.00394 0.00488 0.00624 0.00820 0.00876 0.01082 0.01195 0.01373 0.01932 0.01952 0.02148 0.02538 0.03299 0.04693 0.05372 0.07043 0.07259 0.07490 0.07779 0.10032 0.10458 0.13554 0.15659 0.15986 0.16000 0.16000 0.16002 0.16027 0.16052 0.16077 0.16112 0.16405 0.16570 0.21559 0.23790 0.24707 0.24876 0.24999 0.25014 0.25103 0.25322 0.25578 0.27147 0.28455 0.29639 0.32343 0.32972 0.33149 0.33315 0.33328 0.33407 0.33541 0.33755 0.33825 0.33863 0.34162 0.35050 0.35433 0.39382 0.40894 0.42904 0.42998 0.43498 0.46809 0.47896 0.49675 0.57578 0.93967</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.55476743D-07.</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">0.00092504 0.00000097</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000331 0.00000320</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">3.46844 3.54788 2.39833 2.60356 2.79387 2.79075 2.69719 2.62456 2.77427 2.63969 2.50739 1.94834 1.94879 2.65723 2.71541 2.05918 2.08149 2.08676 2.08671 2.07558 2.09382 2.09387 2.08107 2.07566 2.07573 1.73950 2.09633 2.13694 2.04992 2.12141 2.04023 2.12153 2.05644 1.92245 1.92358 1.91037 2.00998 2.14564 2.12757 2.02105 2.08096 2.18118 2.07160 2.21986 1.99172 2.11315 2.14022 2.02981 1.85563 1.93271 1.93264 1.91626 1.91644 1.90960 1.87172 1.94527 1.94488 1.90610 1.90557 1.88980 1.83542 1.91211 1.91256 1.93940 1.93911 1.92321 -3.14059 -0.00016 3.13759 1.05193 -1.06004 3.14110 0.00075 0.00007 -3.14028 3.14102 -0.00015 -0.00111 3.14091 -3.13921 1.06323 -1.05828 0.00293 -2.07782 2.08386 1.03588 -1.07379 -2.09954 2.07398 0.00041 -3.14009 3.13554 -0.00496 0.00020 -2.08517 2.08470 -3.13522 1.06260 -1.05071 -3.14046 0.00006 -3.14101 -0.00070 3.14093 -0.00182 0.00050 3.14093 -3.14155 0.00113 -0.00043 -3.14093</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">-0.00003 0.00006 -0.00011 0.00004 -0.00002 -0.00001 0.00006 -0.00005 -0.00003 0.00008 -0.00001 0.00005 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="111">0.00013 0.00023 0.00004 -0.00002 -0.00012 0.00004 0.00006 -0.00006 -0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00010 -0.00005 -0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00007 0.00004 0.00003 -0.00004 -0.00017 0.00016 0.00008 0.00001 0.00009 -0.00002 0.00000 0.00012 -0.00012 0.00003 -0.00005 0.00002 -0.00010 -0.00001 0.00011 -0.00001 0.00002 0.00000 -0.00002 -0.00005 -0.00001 0.00004 0.00004 0.00001 0.00019 0.00013 -0.00009 -0.00015 -0.00005 -0.00003 -0.00002 -0.00011 -0.00011 0.00006 0.00007 0.00010 -0.00073 -0.00017 0.00035 0.00035 0.00037 0.00023 -0.00036 0.00021 -0.00039 -0.00009 0.00033 -0.00006 0.00035 0.00005 0.00004 0.00007 0.00002 0.00002 0.00005 0.00168 0.00164 0.00055 0.00051 -0.00130 -0.00069 -0.00011 0.00050 0.00225 0.00224 0.00225 0.00112 0.00111 0.00112 0.00056 -0.00004 -0.00041 0.00021 -0.00061 -0.00043 0.00004 0.00022 0.00028 0.00011 -0.00018 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">0.00001 0.00026 -0.00005 0.00001 0.00000 -0.00001 0.00022 -0.00021 -0.00015 0.00010 -0.00004 0.00012 0.00002 -0.00010 -0.00004 0.00008 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00007 0.00002 -0.00007 0.00005 0.00014 0.00002 -0.00016 -0.00006 -0.00011 -0.00046 -0.00031 0.00020 -0.00022 0.00001 -0.00001 0.00000 0.00002 0.00013 -0.00009 -0.00004 0.00005 -0.00012 0.00007 -0.00007 -0.00005 0.00001 0.00004 -0.00003 0.00010 -0.00016 -0.00008 0.00020 0.00008 -0.00002 -0.00002 -0.00013 -0.00011 -0.00009 0.00010 0.00011 0.00011 -0.00075 -0.00015 0.00012 0.00013 0.00012 0.00071 0.00007 0.00033 -0.00031 0.00020 -0.00031 0.00056 0.00005 0.00017 0.00020 0.00010 -0.00020 -0.00017 -0.00027 0.00109 0.00185 0.00152 0.00228 0.00098 0.00122 0.00053 0.00078 -0.00283 -0.00277 -0.00283 -0.00240 -0.00235 -0.00241 -0.00035 -0.00058 -0.00028 0.00038 0.00008 0.00036 0.00034 0.00062 -0.00045 -0.00072 0.00011 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">0.00014 0.00049 -0.00001 -0.00001 -0.00012 0.00003 0.00028 -0.00027 -0.00017 0.00013 -0.00009 0.00010 0.00001 0.00000 -0.00009 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00006 -0.00003 -0.00004 -0.00009 -0.00005 -0.00003 0.00008 0.00011 -0.00012 0.00002 0.00002 -0.00010 -0.00037 -0.00033 0.00021 -0.00010 -0.00011 0.00002 -0.00006 0.00004 0.00004 -0.00010 0.00006 0.00004 -0.00010 0.00007 -0.00009 -0.00010 -0.00001 0.00007 0.00001 0.00011 0.00003 0.00005 0.00011 -0.00007 -0.00007 -0.00005 -0.00015 -0.00022 -0.00020 0.00015 0.00018 0.00021 -0.00149 -0.00033 0.00047 0.00048 0.00049 0.00095 -0.00029 0.00054 -0.00070 0.00011 0.00002 0.00050 0.00040 0.00022 0.00024 0.00017 -0.00017 -0.00015 -0.00022 0.00277 0.00350 0.00207 0.00280 -0.00031 0.00054 0.00042 0.00127 -0.00058 -0.00054 -0.00058 -0.00128 -0.00124 -0.00128 0.00022 -0.00062 -0.00069 0.00059 -0.00053 -0.00007 0.00037 0.00083 -0.00018 -0.00061 -0.00007 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">3.46857 3.54838 2.39832 2.60355 2.79376 2.79078 2.69747 2.62429 2.77410 2.63982 2.50731 1.94844 1.94880 2.65723 2.71532 2.05920 2.08149 2.08675 2.08669 2.07557 2.09382 2.09392 2.08101 2.07563 2.07569 1.73941 2.09628 2.13691 2.05000 2.12152 2.04011 2.12154 2.05646 1.92235 1.92320 1.91004 2.01019 2.14554 2.12746 2.02107 2.08090 2.18121 2.07164 2.21977 1.99178 2.11319 2.14012 2.02988 1.85554 1.93262 1.93264 1.91633 1.91644 1.90971 1.87175 1.94532 1.94499 1.90602 1.90551 1.88975 1.83527 1.91189 1.91236 1.93956 1.93929 1.92342 3.14111 -0.00049 3.13806 1.05241 -1.05955 -3.14114 0.00046 0.00061 -3.14098 3.14113 -0.00014 -0.00061 3.14131 -3.13899 1.06347 -1.05811 0.00276 -2.07798 2.08364 1.03865 -1.07029 -2.09747 2.07677 0.00010 -3.13956 3.13597 -0.00369 -0.00038 -2.08570 2.08412 -3.13650 1.06136 -1.05200 -3.14024 -0.00056 3.14149 -0.00011 3.14040 -0.00189 0.00087 -3.14142 3.14146 0.00052 -0.00049 -3.14143</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">0.000110 0.000024 0.004149 0.000925</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">-3.720265e-07</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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 4 4 4 5 5 6 6 7 9 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 13 9 8 9 11 6 7 12 7 8 21 22 10 10 14 15 16 17 18 19 20 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8354 1.8775 1.2691 1.3777 1.4785 1.4768 1.4273 1.3889 1.4681 1.3969 1.3269 1.031 1.0313 1.4061 1.4369 1.0897 1.1015 1.1043 1.1042 1.0983 1.108 1.108 1.1013 1.0984 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">8 8 8 9 6 6 7 7 4 4 21 4 4 5 1 1 3 2 2 3 7 7 9 3 3 3 15 15 16 4 4 4 18 18 19 1 1 1 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">13 9 11 11 7 12 12 8 21 22 22 5 10 10 3 5 5 3 10 10 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">99.6659 120.1106 122.4378 117.4516 121.5477 116.8968 121.5545 117.8251 110.1484 110.2127 109.456 115.1636 122.9358 121.9005 115.7977 119.23 124.9722 118.6942 127.1889 114.1169 121.0746 122.6258 116.2996 106.3199 110.7362 110.7324 109.7933 109.8037 109.4122 107.2416 111.4556 111.4336 109.2114 109.1812 108.2775 105.1617 109.5561 109.5814 111.1197 111.1031 110.192</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">13 13 8 8 8 9 9 11 11 8 8 11 11 8 8 8 9 9 9 7 7 12 12 6 6 12 12 6 6 6 7 7 7 8 8 7 7 4 4 5 5 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">8 8 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 6 6 6 6 7 7 7 7 12 12 12 12 12 12 7 7 8 8 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">3 5 23 24 25 1 5 1 5 2 10 2 10 15 16 17 15 16 17 21 22 21 22 5 10 5 10 18 19 20 18 19 20 4 10 1 3 9 14 9 14 7 14 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">180.0575 -0.0093 179.7709 60.271 -60.7359 -180.0281 0.043 0.004 -179.9249 179.9671 -0.0087 -0.0635 179.9607 -179.8635 60.9184 -60.635 0.1678 -119.0503 119.3963 59.3513 -61.5237 -120.2949 118.83 0.0237 -179.914 179.6534 -0.2843 0.0115 -119.4713 119.4447 -179.6347 60.8825 -60.2015 -179.9351 0.0033 180.0335 -0.0399 179.9622 -0.1042 0.0286 -180.0378 180.0023 0.0646 -0.0244</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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="2.457426"
                                 y3="1.652002"
                                 z3="-0.253277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.977166"
                                 y3="-3.061184"
                                 z3="0.322116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.572277"
                                 y3="-0.867504"
                                 z3="0.038156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.411757"
                                 y3="0.333572"
                                 z3="-0.382001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.092032"
                                 y3="0.847846"
                                 z3="-0.21179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.687957"
                                 y3="1.732363"
                                 z3="-0.332175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.102213"
                                 y3="-0.133512"
                                 z3="-0.128123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.175958"
                                 y3="0.44067"
                                 z3="-0.135929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.552084"
                                 y3="-1.93664"
                                 z3="0.160025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.795759"
                                 y3="-1.468496"
                                 z3="0.072459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.005538"
                                 y3="-1.232876"
                                 z3="0.108951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.544189"
                                 y3="-0.451675"
                                 z3="0.18541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.588768"
                                 y3="3.206066"
                                 z3="-0.507015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.55967"
                                 y3="-2.238467"
                                 z3="0.1522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.093882"
                                 y3="-2.333687"
                                 z3="0.245563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.502559"
                                 y3="-0.750471"
                                 z3="0.967656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.534814"
                                 y3="-0.969737"
                                 z3="-0.822697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.494908"
                                 y3="0.085012"
                                 z3="0.005309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.451173"
                                 y3="-0.632203"
                                 z3="1.267827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.598473"
                                 y3="-1.419493"
                                 z3="-0.343244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.361816"
                                 y3="2.142822"
                                 z3="-1.21854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.156643"
                                 y3="2.207197"
                                 z3="0.410399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.342029"
                                 y3="3.997607"
                                 z3="-0.620675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.937155"
                                 y3="3.45436"
                                 z3="0.342223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.961032"
                                 y3="3.181927"
                                 z3="-1.40933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.16609999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4OS/c1-10-6(12)4-5(11(2)8)9-7(10)13-3/h4H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,10,7,9,8,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:25SO1NNN2NC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s3s5;s2s3;s7s9;s3;s4;s1;s10;s11;s11;s11;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.973567 0.000000 2.686323 2.290638 0.000000 5.046164 4.848190 4.182301 0.000000 2.673598 4.087634 2.403086 2.382136 0.000000 5.146615 6.069540 5.004603 1.426669 2.745121 0.000000 3.984313 3.619088 2.778361 1.413339 1.410861 2.457175 0.000000 1.767274 3.537274 1.377931 3.597738 1.333921 4.078826 2.349427 0.000000 4.084054 1.213082 1.482801 3.772533 2.882099 4.919523 2.463940 2.475563 0.000000 4.519604 2.396299 2.443351 2.462810 2.437513 3.740273 1.384316 2.752455 1.429513 0.000000 2.958742 2.739059 1.480792 5.660555 3.745293 6.434526 4.258923 2.491603 2.552906 3.808767 0.000000 6.374738 5.222153 5.135448 1.490292 3.709974 2.402301 2.482494 4.814491 4.357203 2.932669 6.596593 0.000000 1.798351 6.351373 4.109922 4.926566 2.910919 4.526891 4.305545 2.820555 5.288391 5.279516 4.700091 6.340802 0.000000 5.606890 2.672316 3.420766 2.761668 3.436827 4.156338 2.172253 3.839851 2.133229 1.087554 4.674848 2.670589 6.323778 0.000000 4.066895 2.239553 2.123203 6.149810 4.525635 7.091982 4.752644 3.394264 2.574044 3.988462 1.112768 6.899969 5.789698 4.655462 0.000000 2.890477 3.483350 2.145613 6.162455 4.106920 6.795330 4.773395 2.837215 3.280940 4.448873 1.103231 7.096326 4.635886 5.339032 1.787459 0.000000 2.891110 3.496614 2.145477 6.103649 4.102539 6.801826 4.762743 2.832861 3.285928 4.450160 1.103333 7.169167 4.617800 5.339838 1.787725 1.804018 0.000000 7.131428 6.320009 6.141588 2.133380 4.473742 2.468346 3.402343 5.683763 5.439039 4.012680 7.616053 1.106497 6.856717 3.746432 7.968536 8.098372 8.140917 0.000000 6.514821 5.138531 5.177114 2.176015 3.957732 2.955280 2.777586 4.952972 4.353717 3.029771 6.587330 1.101303 6.579010 2.720752 6.839431 6.961212 7.299879 1.788220 0.000000 6.790883 4.906559 5.214098 2.117318 4.177707 3.280756 2.816263 5.128194 4.212819 2.833799 6.622104 1.104126 6.951984 2.252310 6.780122 7.251945 7.163514 1.785671 1.799187 0.000000 4.939406 6.372135 5.110620 1.993910 2.800434 1.029800 2.820870 4.072495 5.199352 4.142563 6.478122 3.178128 4.152574 4.660264 7.207452 6.895034 6.679443 3.206629 3.881943 3.871118 0.000000 4.694501 6.130611 4.847391 2.050232 2.549034 1.029164 2.623118 3.811210 4.956942 3.934073 6.210723 3.007574 3.983402 4.492991 6.943689 6.409751 6.633711 3.183591 3.236230 3.974888 1.643071 0.000000 2.377007 7.251085 4.969495 6.006713 4.001604 5.524068 5.401070 3.774454 6.247294 6.340696 5.322645 7.422496 1.098571 7.396567 6.434356 5.139443 5.112539 7.902149 7.652632 8.044346 5.091545 4.950427 0.000000 2.431941 6.515698 4.378852 4.634547 2.856584 4.069585 4.153682 3.060716 5.407805 5.225923 5.128626 5.946776 1.098842 6.219206 6.177564 4.965186 5.260941 6.401041 6.067468 6.692999 3.878057 3.336413 1.787725 0.000000 2.432349 6.478781 4.343585 4.532575 2.826832 4.071439 4.109818 3.030220 5.369343 5.187335 5.096633 6.003605 1.099458 6.178429 6.140824 5.251017 4.919838 6.431125 6.417344 6.564959 3.486755 3.739172 1.787306 1.772774 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8505251 0.5905945 0.3524015</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-14.00481 -10.01217 -9.99927 -9.98558 -9.93338 -9.93185 -9.92428 -9.89723 -7.71691 -5.74031 -5.73353 -5.72645 -0.97518 -0.93215 -0.90800 -0.83374 -0.77193 -0.74734 -0.69797 -0.66956 -0.63410 -0.62350 -0.56310 -0.55041 -0.50814 -0.47179 -0.46055 -0.45808 -0.43170 -0.43010 -0.41173 -0.39674 -0.38829 -0.38317 -0.37496 -0.36516 -0.36324 -0.35194 -0.34344 -0.33814 -0.30633 -0.29508 -0.24100 -0.22894 -0.21806 -0.21294 -0.20787 -0.18755</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.06188 -0.02660 0.00604 0.02487 0.05264 0.07561 0.07885 0.08756 0.10201 0.11073 0.11662 0.12210 0.12945 0.14096 0.15348 0.15860 0.16265 0.17328 0.17585 0.18051 0.19889 0.21043 0.21150 0.21803 0.23135 0.23517 0.23862 0.24023 0.26210 0.27977 0.28932 0.29272 0.31925 0.32184 0.32834 0.34180 0.34661 0.36474 0.37227 0.39038 0.39979 0.40498 0.42326 0.42861 0.45556 0.47010 0.49607 0.51081 0.51393 0.52376 0.54844 0.57149 0.57657 0.58134 0.58998 0.60872 0.66277 0.67336 0.69004 0.70380 0.71538 0.76741 0.77940 0.80474 0.81342 0.82924 0.85391 0.87809 0.89500 0.90413 0.92786 0.93414 0.95694 0.98193 0.99915 1.02205 1.04196 1.05375 1.07338 1.07678 1.09232 1.09958 1.14765 1.16984 1.21315 1.25110 1.33437 1.37806 1.40995 1.46451 1.55357 1.72139 5.10811 5.13112 5.25649 7.41761 22.35130 22.42702 22.53115 22.54891 22.55518 22.56075 22.72075 31.43051 31.48039 31.50514 31.56313 41.57773 191.67957</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="162">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="162">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|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|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="162">-88.11294 -18.72950 -14.05872 -14.05520 -14.01520 -14.00481 -10.01217 -9.99927 -9.98558 -9.93338 -9.93185 -9.92428 -9.89723 -7.71691 -5.74031 -5.73353 -5.72645 -0.97518 -0.93215 -0.90800 -0.83374 -0.77193 -0.74734 -0.69797 -0.66956 -0.63410 -0.62350 -0.56310 -0.55041 -0.50814 -0.47179 -0.46055 -0.45808 -0.43170 -0.43010 -0.41173 -0.39674 -0.38829 -0.38317 -0.37496 -0.36516 -0.36324 -0.35194 -0.34344 -0.33814 -0.30633 -0.29508 -0.24100 -0.22894 -0.21806 -0.21294 -0.20787 -0.18755 -0.06188 -0.02660 0.00604 0.02487 0.05264 0.07561 0.07885 0.08756 0.10201 0.11073 0.11662 0.12210 0.12945 0.14096 0.15348 0.15860 0.16265 0.17328 0.17585 0.18051 0.19889 0.21043 0.21150 0.21803 0.23135 0.23517 0.23862 0.24023 0.26210 0.27977 0.28932 0.29272 0.31925 0.32184 0.32834 0.34180 0.34661 0.36474 0.37227 0.39038 0.39979 0.40498 0.42326 0.42861 0.45556 0.47010 0.49607 0.51081 0.51393 0.52376 0.54844 0.57149 0.57657 0.58134 0.58998 0.60872 0.66277 0.67336 0.69004 0.70380 0.71538 0.76741 0.77940 0.80474 0.81342 0.82924 0.85391 0.87809 0.89500 0.90413 0.92786 0.93414 0.95694 0.98193 0.99915 1.02205 1.04196 1.05375 1.07338 1.07678 1.09232 1.09958 1.14765 1.16984 1.21315 1.25110 1.33437 1.37806 1.40995 1.46451 1.55357 1.72139 5.10811 5.13112 5.25649 7.41761 22.35130 22.42702 22.53115 22.54891 22.55518 22.56075 22.72075 31.43051 31.48039 31.50514 31.56313 41.57773 191.67957</array>
                     <matrix cols="162"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="162">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">0.74102 1.22739 0.97712 1.00790 1.08765 0.79047 1.79795 1.78971 1.80976 0.21057 0.21140 0.20912 0.69951 0.60030 0.84468 0.53496 0.26136 0.90416 1.13241 0.85928 0.96811 0.83567 1.26806 1.09549 1.05938 0.40807 0.23818 0.37885 1.15928 0.83094 0.83219 0.71269 0.96828 0.96791 1.12404 0.11823 0.03364 0.41033 1.15932 0.83092 0.83087 0.74185 0.94350 0.87152 1.20378 0.07243 0.06522 0.42094 1.15961 0.83047 0.86900 0.72771 0.90763 1.11006 0.95177 -0.14676 0.30687 0.33836 1.15951 0.83085 0.86014 0.78925 1.23248 0.80570 0.97707 0.53801 0.13076 0.19872 1.17445 0.81407 0.77933 0.25497 0.83286 0.91928 0.78916 -0.10685 0.10162 0.20147 1.17437 0.81431 0.77367 0.48058 0.90987 0.85792 0.80725 0.08852 0.10097 0.22548 1.17449 0.81393 0.79227 0.19132 0.89786 0.84281 0.77789 0.06965 0.05250 0.16282 1.17415 0.81418 0.73625 0.50908 0.90728 0.91009 0.87901 0.12490 0.09487 0.29016 1.17421 0.81439 0.73042 0.72205 0.75766 0.98200 0.95792 0.07814 0.22056 0.20447 1.17429 0.81433 0.73684 0.70280 0.84087 0.91129 0.92549 0.16118 0.17071 0.19402 1.17419 0.81433 0.72817 0.80555 0.93536 0.83375 0.96773 0.18653 0.14287 0.25797 0.51042 0.23819 0.49595 0.21783 0.50850 0.24376 0.50828 0.24308 0.50536 0.23108 0.51304 0.25822 0.51269 0.25871 0.50200 0.20042 0.50109 0.21157 0.50491 0.23973 0.50553 0.21719 0.50465 0.21528</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1670 4.2106 -0.1791</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2178</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.7857 -88.2819 -85.0019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.6219 -1.9664 -0.3339</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2375 -4.2587 -0.9787 6.6219 -1.9664 -0.3339</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.4602 57.5788 23.9288 -19.9906 -37.6651 13.3571 -22.0275 -5.7552 -5.2484 0.2318</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2287.9831 -1608.8296 -145.3114 -18.9144 0.2490 53.6809 97.2759 13.8408 95.0574 -632.2077 -413.2666 -279.3641 27.0484 -7.7983 -32.6165</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.541734"
                                 y3="1.66815"
                                 z3="-0.350599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.967317"
                                 y3="-3.116662"
                                 z3="0.402945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.584493"
                                 y3="-0.859937"
                                 z3="0.049885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.374293"
                                 y3="0.400335"
                                 z3="-0.06529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.071029"
                                 y3="0.860946"
                                 z3="-0.178491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.637137"
                                 y3="1.787955"
                                 z3="-0.271648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.077335"
                                 y3="-0.093889"
                                 z3="-0.014561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.188677"
                                 y3="0.445929"
                                 z3="-0.140439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.572782"
                                 y3="-1.922833"
                                 z3="0.230219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.785018"
                                 y3="-1.454708"
                                 z3="0.185367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.005686"
                                 y3="-1.259908"
                                 z3="0.084112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.538756"
                                 y3="-0.481334"
                                 z3="0.08284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.524059"
                                 y3="3.231039"
                                 z3="-0.566398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.560382"
                                 y3="-2.209264"
                                 z3="0.315136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.016807"
                                 y3="-2.349332"
                                 z3="0.246251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.534605"
                                 y3="-0.753424"
                                 z3="0.910626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.502744"
                                 y3="-1.018881"
                                 z3="-0.872016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.435656"
                                 y3="0.147098"
                                 z3="-0.000889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.539986"
                                 y3="-0.989098"
                                 z3="1.067647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.562569"
                                 y3="-1.25697"
                                 z3="-0.708078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.233216"
                                 y3="2.09635"
                                 z3="-1.168721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.2334"
                                 y3="2.345155"
                                 z3="0.496477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.261002"
                                 y3="4.038734"
                                 z3="-0.697953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.910674"
                                 y3="3.397005"
                                 z3="0.329523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.882296"
                                 y3="3.133042"
                                 z3="-1.452446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.16609999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4OS/c1-10-6(12)4-5(11(2)8)9-7(10)13-3/h4H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,10,7,9,8,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:25SO1NNN2NC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s3s5;s2s3;s7s9;s3;s4;s1;s10;s11;s11;s11;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.093236 0.000000 2.732751 2.366086 0.000000 5.084887 4.873897 4.156145 0.000000 2.740023 4.151819 2.398823 2.351596 0.000000 5.180858 6.123924 4.993684 1.427292 2.730006 0.000000 4.039228 3.673156 2.770616 1.388860 1.396866 2.457725 0.000000 1.835417 3.610585 1.377745 3.564054 1.326856 4.056489 2.332821 0.000000 4.136337 1.269142 1.478454 3.764264 2.886341 4.932079 2.475447 2.475428 0.000000 4.594212 2.424894 2.446772 2.455567 2.450394 3.762190 1.406147 2.759356 1.436932 0.000000 2.996290 2.775633 1.476800 5.632309 3.746086 6.423200 4.247399 2.502365 2.525834 3.797057 0.000000 6.463785 5.229926 5.137325 1.468079 3.727619 2.467438 2.493631 4.822685 4.359402 2.922506 6.590593 0.000000 1.877459 6.445378 4.137577 4.843671 2.883074 4.414173 4.257572 2.837386 5.301125 5.277615 4.773572 6.311523 0.000000 5.683739 2.687070 3.432386 2.759924 3.447902 4.181086 2.194731 3.849015 2.153983 1.089671 4.669435 2.636981 6.315677 0.000000 4.089265 2.194028 2.075664 6.059842 4.474486 7.025130 4.681564 3.362302 2.481011 3.906141 1.101479 6.818470 5.833458 4.579850 0.000000 2.905255 3.526131 2.134281 6.099070 4.097922 6.778406 4.749836 2.836647 3.256204 4.435870 1.104267 7.126830 4.701047 5.332257 1.804558 0.000000 2.900958 3.529108 2.134210 6.099553 4.097144 6.777678 4.750575 2.834746 3.258332 4.437670 1.104238 7.126250 4.697917 5.334940 1.804648 1.802580 0.000000 7.149816 6.325135 6.104007 2.077858 4.426183 2.449570 3.366985 5.633995 5.424249 3.990944 7.573670 1.098347 6.734144 3.730887 7.863362 8.072600 8.070723 0.000000 6.786730 5.028334 5.226166 2.138437 4.124220 3.212612 2.835000 5.087143 4.299768 2.930027 6.624689 1.108003 6.791481 2.444158 6.746589 7.080257 7.305014 1.798593 0.000000 6.778394 5.021225 5.217700 2.138185 4.117874 3.212237 2.830215 5.079017 4.292424 2.924403 6.615856 1.108030 6.784990 2.441841 6.737373 7.296824 7.071225 1.798278 1.795958 0.000000 4.863417 6.315777 4.979914 2.028283 2.679894 1.031018 2.732269 3.935810 5.097498 4.067044 6.346665 3.148856 3.970822 4.603569 7.023459 6.761114 6.534060 3.164515 4.028521 3.636499 0.000000 4.896711 6.331255 5.004835 2.029226 2.708192 1.031257 2.747104 3.965265 5.114809 4.078426 6.372955 3.140715 4.004122 4.607447 7.047375 6.560686 6.789173 3.150993 3.626382 4.024046 1.683683 0.000000 2.412288 7.354271 5.001391 5.926565 3.975745 5.407357 5.356313 3.790640 6.265131 6.343217 5.407568 7.394447 1.101255 7.393700 6.501550 5.212905 5.210729 7.776629 7.877049 7.871376 4.918585 4.949194 0.000000 2.472218 6.514328 4.319003 4.463958 2.766480 3.941752 4.031986 3.001167 5.331483 5.141525 5.112353 5.907605 1.098391 6.126710 6.120712 4.944569 5.259523 6.265326 6.292146 6.538043 3.717591 3.319558 1.814087 0.000000 2.472591 6.519855 4.323652 4.471830 2.773844 3.948411 4.039895 3.005962 5.337512 5.148769 5.115448 5.913249 1.098428 6.134432 6.123572 5.265309 4.943897 6.269250 6.549770 6.291511 3.295701 3.758541 1.813937 1.801638 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8313296 0.5907284 0.3483497</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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5671 NPrTT= 28274 LenC2= 5257 LenP2D= 17451.</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= 162 RedAO= T EigKep= 1.95D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25.</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">-965.090676619495</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.592693210989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.497983408506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.133409891407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.540716680418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.368998036333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235588144926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.366483362616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002514673716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.384034876149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017551513533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392136369119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008101492969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392336488271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200119153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392357713033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021224762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392360363365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002650332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392379574638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019211274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392379686803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392379710941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392379810316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392379825691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392379826015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392379826047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392379826030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.392379826054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-965.392379826</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">9.621284007789e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.110143429680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.262268783768e+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=89430774.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99276 IEndB=       99276 NGot=   939524096 MDV=   852258615</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258615 LenY=   852231930</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=  13203 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">6.56891655e-02 1.65659612e+00 -7.04812255e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">16 8 7 7 7 7 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">0.039716390 -0.005632827 0.002147338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016385144 -0.076466717 0.010108565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003854133 0.009949660 -0.001926801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006454525 -0.009186268 0.024453336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010699672 -0.006332377 -0.001003922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005994965 0.013651108 -0.011477526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005189310 0.020224504 -0.014054753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021684640 -0.007720176 0.002086346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004322421 0.062395379 -0.006156814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006931559 -0.012433944 0.003539959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001822648 -0.011425576 0.001179165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003195630 -0.005117942 -0.014178692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021872512 0.022198252 -0.004059539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001882030 -0.001082889 0.000008069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006582102 0.006815370 -0.000895153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000855303 0.002785579 -0.000038049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000917914 0.002731331 -0.000565843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007331047 0.000939130 -0.001715406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003274405 -0.000543030 0.004521983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001211851 -0.001916002 0.002257299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003251156 0.001538902 -0.003225096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002021936 -0.001014906 0.007902744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004189023 -0.001413435 0.000372031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000083084 -0.001059654 0.002019512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000165398 -0.001883471 -0.001298752</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076466717</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014700771</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407513321584</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407535399570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022077986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407533341937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002057632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407581885297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048543359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407581721693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000163604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407581990335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407582100881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407582138085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407582138470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407582138579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407582138593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407582138584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-965.407582139</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.617310010422e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.098349024326e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.256636650741e+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=89430774.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99276 IEndB=       99276 NGot=   939524096 MDV=   852258615</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258615 LenY=   852231930</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="162">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">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 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 V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-88.113129 -18.724073 -14.061744 -14.059273 -14.023856 -14.007128 -10.015320 -9.997309 -9.989143 -9.934483 -9.930581 -9.930321 -9.898151 -7.714331 -5.737765 -5.732080 -5.723834 -0.950807 -0.930892 -0.902189 -0.837139 -0.767284 -0.741461 -0.694221 -0.673401 -0.633166 -0.621500 -0.564463 -0.551825 -0.512317 -0.470274 -0.469133 -0.457636 -0.429531 -0.422876 -0.416343 -0.394637 -0.391326 -0.383234 -0.368107 -0.364247 -0.362978 -0.356919 -0.339579 -0.325151 -0.309305 -0.297867 -0.243674 -0.226331 -0.217774 -0.213427 -0.202642 -0.183828 -0.060419 -0.028524 -0.015846 0.006789 0.040452 0.075066 0.078326 0.087019 0.100059 0.107395 0.115931 0.122087 0.126330 0.136222 0.147631 0.161488 0.164008 0.167121 0.175200 0.176398 0.199448 0.211506 0.214843 0.216867 0.229369 0.239030 0.239905 0.240630 0.258451 0.283229 0.289812 0.292913 0.306425 0.318039 0.324843 0.340764 0.346594 0.370657 0.376505 0.392740 0.395648 0.397531 0.419845 0.431463 0.443620 0.471472 0.487315 0.500943 0.511535 0.516417 0.543707 0.554954 0.569061 0.580507 0.581942 0.604139 0.648227 0.665800 0.687906 0.696626 0.711950 0.769668 0.790693 0.797145 0.805898 0.840272 0.853883 0.875965 0.906717 0.909448 0.928270 0.929707 0.959200 0.993181 1.009814 1.032360 1.051466 1.060020 1.079059 1.080405 1.082432 1.095169 1.137798 1.181480 1.219602 1.249820 1.331956 1.379851 1.407660 1.463798 1.533619 1.725212 5.106825 5.124267 5.237588 7.406219 22.344528 22.426682 22.527058 22.541969 22.548731 22.563541 22.711241 31.424791 31.477048 31.496691 31.560626 41.580380 191.660280</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">121.096078 29.117684 22.045347 22.047659 22.050013 22.045086 15.957286 15.957386 15.956811 15.956207 15.957379 15.956762 15.953310 18.392461 17.452090 17.460921 17.472691 2.071108 2.083372 2.211815 2.095187 1.888356 1.909247 1.788797 1.578274 1.676090 1.637819 1.888036 1.854565 1.564538 1.304830 1.551490 1.484653 1.111412 1.589704 1.438309 1.004222 1.090785 1.300708 1.403795 1.122176 1.314169 1.347273 2.250426 1.523877 1.880284 1.353285 1.868970 1.927627 1.901854 1.877332 2.368163 1.727783 1.845183 2.116983 1.951400 2.532627 1.673544 1.757998 2.047730 1.566977 1.420082 1.328883 1.283663 1.359479 1.249957 1.371948 1.726393 1.064470 1.586300 0.961026 1.772985 0.983684 1.711810 1.521811 1.375728 1.477995 1.288434 1.742381 1.361590 1.531128 1.903858 1.627929 1.988203 1.303476 2.238379 2.119500 1.495993 1.673530 1.437786 1.772231 2.189977 2.488883 1.456948 2.219541 2.112258 1.488850 3.140702 1.992836 2.328918 2.337929 2.468411 2.568970 2.405588 1.776031 3.192395 2.328185 2.406897 2.632385 2.217692 2.578926 2.269724 2.453624 2.369594 2.545657 2.473676 2.649474 2.593497 2.950762 3.012111 3.049806 2.980978 2.725497 2.804078 2.904035 3.114801 2.963466 2.847302 2.670766 2.685171 2.533321 2.569709 2.625042 2.539935 2.818441 2.694103 2.825283 2.765301 2.846521 2.994054 3.831595 3.865598 3.779087 4.092958 5.193827 13.839213 13.883063 13.873425 29.768405 57.401425 57.403813 57.396761 57.395551 57.393438 57.393690 57.390773 80.081468 80.073411 80.060454 80.071254 105.843248 495.233435</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.617310010423D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1488.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T20:07:25.000+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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O N N N N 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="25">0.294970 -0.243494 -0.157530 -0.140351 -0.054713 -0.522488 0.239652 -0.232941 0.224460 -0.439974 -0.641826 -0.631815 -0.846446 0.251388 0.286218 0.247738 0.248639 0.263561 0.228738 0.228599 0.297575 0.287340 0.255360 0.277277 0.280064</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="48">-14.00713 -10.01532 -9.99731 -9.98914 -9.93448 -9.93058 -9.93032 -9.89815 -7.71433 -5.73777 -5.73208 -5.72383 -0.95081 -0.93089 -0.90219 -0.83714 -0.76728 -0.74146 -0.69422 -0.67340 -0.63317 -0.62150 -0.56446 -0.55183 -0.51232 -0.47027 -0.46913 -0.45764 -0.42953 -0.42288 -0.41634 -0.39464 -0.39133 -0.38323 -0.36811 -0.36425 -0.36298 -0.35692 -0.33958 -0.32515 -0.30930 -0.29787 -0.24367 -0.22633 -0.21777 -0.21343 -0.20264 -0.18383</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.06042 -0.02852 -0.01585 0.00679 0.04045 0.07507 0.07833 0.08702 0.10006 0.10740 0.11593 0.12209 0.12633 0.13622 0.14763 0.16149 0.16401 0.16712 0.17520 0.17640 0.19945 0.21151 0.21484 0.21687 0.22937 0.23903 0.23991 0.24063 0.25845 0.28323 0.28981 0.29291 0.30642 0.31804 0.32484 0.34076 0.34659 0.37066 0.37650 0.39274 0.39565 0.39753 0.41985 0.43146 0.44362 0.47147 0.48732 0.50094 0.51153 0.51642 0.54371 0.55495 0.56906 0.58051 0.58194 0.60414 0.64823 0.66580 0.68791 0.69663 0.71195 0.76967 0.79069 0.79714 0.80590 0.84027 0.85388 0.87596 0.90672 0.90945 0.92827 0.92971 0.95920 0.99318 1.00981 1.03236 1.05147 1.06002 1.07906 1.08040 1.08243 1.09517 1.13780 1.18148 1.21960 1.24982 1.33196 1.37985 1.40766 1.46380 1.53362 1.72521 5.10682 5.12427 5.23759 7.40622 22.34453 22.42668 22.52706 22.54197 22.54873 22.56354 22.71124 31.42479 31.47705 31.49669 31.56063 41.58038 191.66028</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="162">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="162">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|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|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="162">-88.11313 -18.72407 -14.06174 -14.05927 -14.02386 -14.00713 -10.01532 -9.99731 -9.98914 -9.93448 -9.93058 -9.93032 -9.89815 -7.71433 -5.73777 -5.73208 -5.72383 -0.95081 -0.93089 -0.90219 -0.83714 -0.76728 -0.74146 -0.69422 -0.67340 -0.63317 -0.62150 -0.56446 -0.55183 -0.51232 -0.47027 -0.46913 -0.45764 -0.42953 -0.42288 -0.41634 -0.39464 -0.39133 -0.38323 -0.36811 -0.36425 -0.36298 -0.35692 -0.33958 -0.32515 -0.30930 -0.29787 -0.24367 -0.22633 -0.21777 -0.21343 -0.20264 -0.18383 -0.06042 -0.02852 -0.01585 0.00679 0.04045 0.07507 0.07833 0.08702 0.10006 0.10740 0.11593 0.12209 0.12633 0.13622 0.14763 0.16149 0.16401 0.16712 0.17520 0.17640 0.19945 0.21151 0.21484 0.21687 0.22937 0.23903 0.23991 0.24063 0.25845 0.28323 0.28981 0.29291 0.30642 0.31804 0.32484 0.34076 0.34659 0.37066 0.37650 0.39274 0.39565 0.39753 0.41985 0.43146 0.44362 0.47147 0.48732 0.50094 0.51153 0.51642 0.54371 0.55495 0.56906 0.58051 0.58194 0.60414 0.64823 0.66580 0.68791 0.69663 0.71195 0.76967 0.79069 0.79714 0.80590 0.84027 0.85388 0.87596 0.90672 0.90945 0.92827 0.92971 0.95920 0.99318 1.00981 1.03236 1.05147 1.06002 1.07906 1.08040 1.08243 1.09517 1.13780 1.18148 1.21960 1.24982 1.33196 1.37985 1.40766 1.46380 1.53362 1.72521 5.10682 5.12427 5.23759 7.40622 22.34453 22.42668 22.52706 22.54197 22.54873 22.56354 22.71124 31.42479 31.47705 31.49669 31.56063 41.58038 191.66028</array>
                        <matrix cols="162"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="162">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00025 -0.00177 0.00000 0.00198 0.00025 -0.00346 0.00004 0.00903 0.02082 0.00828 0.00178 -0.00684 -0.00917 -0.01091 -0.01256 0.00393 0.00132 -0.00328 -0.00291 -0.00001 -0.00438 0.00334 -0.00001 0.00002 -0.00232 0.00068 0.00000 -0.00194 0.00113 -0.00193 -0.00001 0.01137 0.00001 0.00051 0.00000 -0.00029 -0.00005 -0.00134 0.00001 0.00001 -0.00001 -0.00422 -0.01481 0.00220 -0.00188 -0.00006 -0.00126 -0.00162 0.00271 -0.00065 0.00020 0.00003 -0.00108 0.00066 0.00001 -0.00072 0.00002 0.00051 0.00001 -0.00433 0.00068 0.00000 0.00003 -0.00004 0.00157 0.00048 0.00458 0.00166 0.00202 0.00107 0.00005 0.00021 -0.00123 0.00021 -0.00206 0.00003 -0.00040 -0.00022 -0.00358 0.00004 -0.00573 0.00397 -0.00019 -0.00356 -0.00265 -0.00627 0.00333 -0.01096 -0.00109 -0.00828 -0.00030 -0.00406 0.00013 -0.00003 -0.00711 0.00016 0.00468 0.00034 0.00492 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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="162">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="162">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">0.74107 1.22731 0.97814 1.00742 1.09040 0.82475 1.79594 1.78898 1.80999 0.21121 0.21201 0.20945 0.66823 0.58296 0.84251 0.53838 0.31441 0.92834 1.13251 0.85920 0.97114 0.86178 1.27037 1.04446 1.06467 0.43177 0.25306 0.39957 1.15927 0.83096 0.83135 0.70918 0.97368 0.96731 1.12190 0.11718 0.03164 0.40711 1.15912 0.83118 0.81511 0.69417 0.95739 0.88169 1.22970 0.08078 0.06503 0.42919 1.15957 0.83049 0.86895 0.71424 0.91534 1.11618 0.95127 -0.16369 0.30036 0.33564 1.15945 0.83096 0.85358 0.77948 1.25048 0.80251 0.96898 0.55190 0.13025 0.19015 1.17442 0.81412 0.77797 0.23842 0.83333 0.91953 0.79664 -0.08812 0.09966 0.20401 1.17441 0.81433 0.76780 0.50341 0.90236 0.84353 0.79973 0.08097 0.10531 0.21972 1.17456 0.81398 0.78935 0.22383 0.88568 0.83053 0.76782 0.07565 0.03870 0.17524 1.17418 0.81421 0.73566 0.52191 0.90539 0.89894 0.87530 0.10846 0.09606 0.30260 1.17422 0.81437 0.73261 0.72164 0.75760 0.98458 0.95805 0.07635 0.21199 0.20272 1.17426 0.81437 0.73612 0.70626 0.83049 0.90699 0.94934 0.14684 0.16637 0.20217 1.17429 0.81430 0.72985 0.80755 0.91098 0.81378 0.96466 0.17749 0.16244 0.25231 0.50945 0.23298 0.49898 0.21225 0.50820 0.24598 0.50821 0.24609 0.50743 0.23024 0.51024 0.25633 0.51018 0.25616 0.49848 0.20357 0.49861 0.20413 0.50532 0.24823 0.50546 0.21702 0.50553 0.21729</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O N N N N 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="25">0.228501 -0.288549 -0.149571 -0.143354 -0.028354 -0.517734 0.230026 -0.211574 0.224667 -0.432706 -0.634118 -0.633209 -0.807658 0.257571 0.288777 0.245821 0.245697 0.262324 0.233437 0.233665 0.297948 0.297255 0.246448 0.277520 0.277171</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.77876235e-01 1.83312557e+00 -2.62526067e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7063 4.6593 -0.6673</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7596</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.7455 -90.5589 -84.8901</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2667 -1.1408 0.5824</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6527 -6.1607 -0.4919 6.2667 -1.1408 0.5824</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.7782 61.3583 17.6802 -25.7036 -37.5382 10.0549 -26.1413 -6.0901 -6.4671 -0.0880</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2284.7824 -1673.7214 -149.7442 -20.5747 24.6694 50.7004 122.0502 38.9827 113.2648 -643.2668 -412.9179 -287.0746 37.7292 -10.4633 -30.1270</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">-965.4075821</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.211E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.439E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.946098,-4.5803641,-0.3657339,4.6591596,-0.8481504,0.4329713</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12N4O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2778762 1.8331256 -0.2625261</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.54173364"
                        y3="1.6681504"
                        z3="-0.35059944">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015195 -0.000063911 -0.000005539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000047124 0.000103791 0.000017502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017692 -0.000057889 0.000013855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000050206 -0.000072732 0.000009646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000086149 0.000032745 -0.000062663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000103011 0.000029811 0.000030537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000128308 -0.000052693 0.000121301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013461 0.000069702 0.000079395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000069007 -0.000115138 -0.000075319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020620 0.000058464 -0.000008059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013074 0.000022969 -0.000018170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000044500 0.000014455 -0.000029188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000048456 0.000076809 -0.000021578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000019357 -0.000006241 -0.000013462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003145 -0.000001460 -0.000015178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011352 -0.000003181 0.000000886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004426 -0.000015998 -0.000003783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004830 0.000003112 0.000013061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003901 -0.000005244 0.000002861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010172 -0.000009036 -0.000000407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012380 0.000031306 -0.000038360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000052083 -0.000006839 -0.000013871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002845 -0.000016940 0.000004377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007321 -0.000008471 0.000005913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005270 -0.000007390 0.000006242</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.96731713"
                        y3="-3.11666235"
                        z3="0.40294491"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.58449302"
                        y3="-0.8599374"
                        z3="0.04988549"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.37429323"
                        y3="0.40033486"
                        z3="-0.06529001"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.0710291"
                        y3="0.86094638"
                        z3="-0.1784913"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.63713689"
                        y3="1.78795537"
                        z3="-0.27164819"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07733467"
                        y3="-0.0938887"
                        z3="-0.01456058"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18867661"
                        y3="0.44592911"
                        z3="-0.14043929"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.57278213"
                        y3="-1.92283268"
                        z3="0.23021935"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.78501838"
                        y3="-1.45470846"
                        z3="0.18536677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.00568642"
                        y3="-1.2599083"
                        z3="0.08411187"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.53875648"
                        y3="-0.48133358"
                        z3="0.08283997"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.52405899"
                        y3="3.23103915"
                        z3="-0.5663984"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.56038165"
                        y3="-2.20926372"
                        z3="0.31513632"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.01680738"
                        y3="-2.34933169"
                        z3="0.24625081"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.53460498"
                        y3="-0.75342441"
                        z3="0.91062605"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.50274438"
                        y3="-1.01888148"
                        z3="-0.87201588"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.43565626"
                        y3="0.14709813"
                        z3="-0.00088906"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.53998596"
                        y3="-0.9890983"
                        z3="1.06764716"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.56256911"
                        y3="-1.25696979"
                        z3="-0.7080783"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.23321619"
                        y3="2.09634999"
                        z3="-1.16872106"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.23340016"
                        y3="2.34515489"
                        z3="0.49647701"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.26100177"
                        y3="4.03873438"
                        z3="-0.69795329"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.91067376"
                        y3="3.39700523"
                        z3="0.32952343"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.88229588"
                        y3="3.13304196"
                        z3="-1.45244635"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.16609999999991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N4OS/c1-10-6(12)4-5(11(2)8)9-7(10)13-3/h4H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,10,7,9,8,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:25SO1NNN2NC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s3s5;s2s3;s7s9;s3;s4;s1;s10;s11;s11;s11;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244098</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H12N4OS)]</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="2.54173"
                        y3="1.66815"
                        z3="-0.3506"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.96732"
                        y3="-3.11666"
                        z3="0.40295"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.58449"
                        y3="-0.85994"
                        z3="0.04989"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.37429"
                        y3="0.40034"
                        z3="-0.06529"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.07103"
                        y3="0.86095"
                        z3="-0.17849"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.63714"
                        y3="1.78796"
                        z3="-0.27165"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07733"
                        y3="-0.09389"
                        z3="-0.01456"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18868"
                        y3="0.44593"
                        z3="-0.14044"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.57278"
                        y3="-1.92283"
                        z3="0.23022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.78502"
                        y3="-1.45471"
                        z3="0.18537"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.00569"
                        y3="-1.25991"
                        z3="0.08411"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.53876"
                        y3="-0.48133"
                        z3="0.08284"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.52406"
                        y3="3.23104"
                        z3="-0.5664"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.56038"
                        y3="-2.20926"
                        z3="0.31514"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.01681"
                        y3="-2.34933"
                        z3="0.24625"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.5346"
                        y3="-0.75342"
                        z3="0.91063"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.50274"
                        y3="-1.01888"
                        z3="-0.87202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.43566"
                        y3="0.1471"
                        z3="-0.00089"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.53999"
                        y3="-0.9891"
                        z3="1.06765"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.56257"
                        y3="-1.25697"
                        z3="-0.70808"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.23322"
                        y3="2.09635"
                        z3="-1.16872"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.2334"
                        y3="2.34516"
                        z3="0.49648"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2610"
                        y3="4.03873"
                        z3="-0.69795"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.91067"
                        y3="3.39701"
                        z3="0.32952"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.8823"
                        y3="3.13304"
                        z3="-1.45245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C7H12N4OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.16609999999991</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/C7H12N4OS/c1-10-6(12)4-5(11(2)8)9-7(10)13-3/h4H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,10,7,9,8,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:25SO1NNN2NC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s3s5;s2s3;s7s9;s3;s4;s1;s10;s11;s11;s11;s12;s12;s12;s6;s6;s13;s13;s13;/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-32439.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=000244098-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244098</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 16 14 14 14 14 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="25">31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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="25">0 0 2 2 2 2 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="25">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 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">0.000198 0.000056 0.032104 0.006410</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">-1.668682e-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">914.5738541091</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.541734"
                                 y3="1.66815"
                                 z3="-0.350599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.967317"
                                 y3="-3.116662"
                                 z3="0.402945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.584493"
                                 y3="-0.859937"
                                 z3="0.049885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.374293"
                                 y3="0.400335"
                                 z3="-0.06529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.071029"
                                 y3="0.860946"
                                 z3="-0.178491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.637137"
                                 y3="1.787955"
                                 z3="-0.271648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.077335"
                                 y3="-0.093889"
                                 z3="-0.014561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.188677"
                                 y3="0.445929"
                                 z3="-0.140439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.572782"
                                 y3="-1.922833"
                                 z3="0.230219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.785018"
                                 y3="-1.454708"
                                 z3="0.185367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.005686"
                                 y3="-1.259908"
                                 z3="0.084112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.538756"
                                 y3="-0.481334"
                                 z3="0.08284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.524059"
                                 y3="3.231039"
                                 z3="-0.566398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.560382"
                                 y3="-2.209264"
                                 z3="0.315136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.016807"
                                 y3="-2.349332"
                                 z3="0.246251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.534605"
                                 y3="-0.753424"
                                 z3="0.910626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.502744"
                                 y3="-1.018881"
                                 z3="-0.872016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.435656"
                                 y3="0.147098"
                                 z3="-0.000889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.539986"
                                 y3="-0.989098"
                                 z3="1.067647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.562569"
                                 y3="-1.25697"
                                 z3="-0.708078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.233216"
                                 y3="2.09635"
                                 z3="-1.168721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.2334"
                                 y3="2.345155"
                                 z3="0.496477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.261002"
                                 y3="4.038734"
                                 z3="-0.697953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.910674"
                                 y3="3.397005"
                                 z3="0.329523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.882296"
                                 y3="3.133042"
                                 z3="-1.452446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.16609999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4OS/c1-10-6(12)4-5(11(2)8)9-7(10)13-3/h4H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,10,7,9,8,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:25SO1NNN2NC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s3s5;s2s3;s7s9;s3;s4;s1;s10;s11;s11;s11;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.093235 0.000000 2.732750 2.366086 0.000000 5.084887 4.873897 4.156145 0.000000 2.740024 4.151818 2.398822 2.351596 0.000000 5.180858 6.123923 4.993684 1.427291 2.730006 0.000000 4.039228 3.673155 2.770616 1.388860 1.396866 2.457725 0.000000 1.835417 3.610585 1.377744 3.564054 1.326856 4.056489 2.332822 0.000000 4.136337 1.269141 1.478454 3.764264 2.886341 4.932078 2.475447 2.475429 0.000000 4.594212 2.424894 2.446771 2.455567 2.450393 3.762190 1.406147 2.759355 1.436932 0.000000 2.996289 2.775633 1.476800 5.632309 3.746086 6.423199 4.247399 2.502364 2.525834 3.797056 0.000000 6.463784 5.229925 5.137325 1.468079 3.727619 2.467438 2.493631 4.822685 4.359402 2.922506 6.590592 0.000000 1.877459 6.445378 4.137577 4.843670 2.883074 4.414173 4.257572 2.837386 5.301125 5.277614 4.773572 6.311523 0.000000 5.683740 2.687070 3.432387 2.759924 3.447902 4.181086 2.194731 3.849016 2.153983 1.089672 4.669435 2.636981 6.315677 0.000000 4.089265 2.194028 2.075664 6.059842 4.474486 7.025130 4.681564 3.362302 2.481011 3.906140 1.101480 6.818469 5.833458 4.579850 0.000000 2.905254 3.526131 2.134281 6.099069 4.097922 6.778405 4.749837 2.836647 3.256204 4.435870 1.104268 7.126829 4.701047 5.332258 1.804558 0.000000 2.900957 3.529108 2.134210 6.099553 4.097143 6.777677 4.750575 2.834745 3.258332 4.437669 1.104238 7.126249 4.697916 5.334940 1.804648 1.802580 0.000000 7.149816 6.325135 6.104006 2.077858 4.426182 2.449570 3.366984 5.633995 5.424249 3.990944 7.573669 1.098347 6.734144 3.730887 7.863361 8.072599 8.070723 0.000000 6.786730 5.028333 5.226166 2.138436 4.124219 3.212611 2.835000 5.087143 4.299768 2.930027 6.624689 1.108003 6.791481 2.444158 6.746589 7.080257 7.305014 1.798593 0.000000 6.778395 5.021224 5.217700 2.138185 4.117873 3.212237 2.830214 5.079017 4.292424 2.924403 6.615856 1.108030 6.784989 2.441840 6.737372 7.296824 7.071224 1.798278 1.795958 0.000000 4.863417 6.315777 4.979913 2.028282 2.679894 1.031019 2.732269 3.935811 5.097498 4.067044 6.346665 3.148856 3.970822 4.603569 7.023459 6.761113 6.534060 3.164515 4.028521 3.636499 0.000000 4.896711 6.331254 5.004834 2.029226 2.708192 1.031257 2.747104 3.965266 5.114809 4.078426 6.372954 3.140715 4.004122 4.607447 7.047375 6.560685 6.789172 3.150993 3.626382 4.024046 1.683683 0.000000 2.412288 7.354270 5.001390 5.926565 3.975745 5.407357 5.356313 3.790640 6.265131 6.343217 5.407568 7.394447 1.101255 7.393700 6.501550 5.212904 5.210728 7.776629 7.877049 7.871376 4.918585 4.949194 0.000000 2.472218 6.514327 4.319003 4.463958 2.766480 3.941752 4.031986 3.001166 5.331483 5.141524 5.112352 5.907605 1.098390 6.126710 6.120712 4.944568 5.259522 6.265326 6.292146 6.538043 3.717591 3.319558 1.814086 0.000000 2.472592 6.519855 4.323651 4.471830 2.773844 3.948411 4.039895 3.005962 5.337512 5.148769 5.115448 5.913249 1.098428 6.134432 6.123572 5.265308 4.943896 6.269250 6.549770 6.291511 3.295701 3.758541 1.813937 1.801637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12N4OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.455947"
                                 y3="-1.293322"
                                 z3="-0.001195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.357767"
                                 y3="3.347656"
                                 z3="0.000604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.222674"
                                 y3="1.145316"
                                 z3="-0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.573734"
                                 y3="-0.546078"
                                 z3="0.001807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.232077"
                                 y3="-0.762049"
                                 z3="0.000724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.680614"
                                 y3="-1.969361"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.339051"
                                 y3="0.089915"
                                 z3="0.001847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.974427"
                                 y3="-0.209878"
                                 z3="-0.000623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0983"
                                 y3="2.105321"
                                 z3="0.000891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.199817"
                                 y3="1.489152"
                                 z3="0.001653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.591386"
                                 y3="1.699904"
                                 z3="-0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.829572"
                                 y3="0.214243"
                                 z3="-0.004653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.617867"
                                 y3="-2.973344"
                                 z3="0.000235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.054865"
                                 y3="2.164633"
                                 z3="0.003125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.481273"
                                 y3="2.795864"
                                 z3="-0.002314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.142329"
                                 y3="1.381221"
                                 z3="0.902242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.143786"
                                 y3="1.377628"
                                 z3="-0.900334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.651319"
                                 y3="-0.514503"
                                 z3="-0.009975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.918525"
                                 y3="0.857497"
                                 z3="0.893111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.908342"
                                 y3="0.858312"
                                 z3="-0.902818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.215652"
                                 y3="-2.359464"
                                 z3="-0.83326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.246683"
                                 y3="-2.360226"
                                 z3="0.850137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.440433"
                                 y3="-3.705555"
                                 z3="0.004231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.995118"
                                 y3="-3.072792"
                                 z3="0.899543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.000171"
                                 y3="-3.077372"
                                 z3="-0.902081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.16609999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N4OS/c1-10-6(12)4-5(11(2)8)9-7(10)13-3/h4H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,10,7,9,8,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:25SO1NNN2NC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s3s5;s2s3;s7s9;s3;s4;s1;s10;s11;s11;s11;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8313299 0.5907284 0.3483497</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= 5671 NPrTT= 28274 LenC2= 5257 LenP2D= 17451.</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= 162 RedAO= T EigKep= 1.95D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25.</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">-965.099357204341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.193843246572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.905513957768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.007491576027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.813648329455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.368008304804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.360516728777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.362724985495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005283319310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.393328981377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030603995882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.406996537839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013667556462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407409216228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412678389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407492080812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082864584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407500579275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008498463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407606107657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105528382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407605772807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000334850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407606347985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000575178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407606397637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407606465503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407606466413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407606466458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407606466468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.407606466481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-965.407606466</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">9.617308798506e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.098348918616e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.256636578190e+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=89431042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99544 IEndB=       99544 NGot=   939524096 MDV=   852258347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258347 LenY=   852231662</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=  13203 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523680 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=89338994.</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= 13203 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 3.66D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 1.25D+02 2.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 7.21D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 2.85D-04 2.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 6.06D-08 3.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 9.21D-12 5.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 7.95D-16 2.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 367 with 78 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 132.00 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">165.079 -2.342 163.737 0.074 -0.045 67.191</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">294.070 -30.408 342.230 0.205 -0.095 105.534</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">PT1038.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T20:11:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-88.11312 -18.72408 -14.06175 -14.05928 -14.02386 -14.00713 -10.01532 -9.99732 -9.98914 -9.93448 -9.93058 -9.93033 -9.89815 -7.71433 -5.73776 -5.73207 -5.72383 -0.95081 -0.93089 -0.90219 -0.83714 -0.76729 -0.74146 -0.69422 -0.67340 -0.63317 -0.62150 -0.56447 -0.55183 -0.51232 -0.47028 -0.46913 -0.45764 -0.42953 -0.42288 -0.41634 -0.39463 -0.39133 -0.38323 -0.36811 -0.36425 -0.36298 -0.35692 -0.33958 -0.32516 -0.30931 -0.29787 -0.24368 -0.22633 -0.21777 -0.21343 -0.20265 -0.18383</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.06042 -0.02853 -0.01584 0.00679 0.04044 0.07506 0.07832 0.08701 0.10006 0.10739 0.11593 0.12208 0.12633 0.13622 0.14763 0.16149 0.16401 0.16708 0.17520 0.17640 0.19944 0.21151 0.21482 0.21685 0.22934 0.23902 0.23991 0.24064 0.25845 0.28322 0.28980 0.29288 0.30642 0.31804 0.32486 0.34078 0.34664 0.37064 0.37651 0.39274 0.39558 0.39753 0.41983 0.43148 0.44364 0.47146 0.48730 0.50096 0.51151 0.51642 0.54371 0.55494 0.56905 0.58051 0.58195 0.60415 0.64822 0.66580 0.68785 0.69663 0.71194 0.76965 0.79066 0.79714 0.80589 0.84026 0.85388 0.87595 0.90670 0.90946 0.92828 0.92971 0.95918 0.99316 1.00984 1.03232 1.05147 1.06002 1.07906 1.08040 1.08242 1.09517 1.13779 1.18147 1.21961 1.24982 1.33197 1.37985 1.40761 1.46382 1.53360 1.72524 5.10680 5.12425 5.23758 7.40621 22.34452 22.42668 22.52706 22.54197 22.54873 22.56354 22.71124 31.42479 31.47704 31.49668 31.56062 41.58038 191.66028</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O N N N N 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="25">0.228410 -0.288554 -0.149601 -0.143415 -0.028418 -0.517668 0.230041 -0.211427 0.224636 -0.432649 -0.634102 -0.633268 -0.807635 0.257553 0.288777 0.245814 0.245703 0.262343 0.233454 0.233685 0.297946 0.297248 0.246448 0.277515 0.277163</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.228410 -0.288554 -0.149601 -0.143415 -0.028418 0.077526 0.230041 -0.211427 0.224636 -0.175095 0.146192 0.096214 -0.006509</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">7.25447431e-02 -1.87093761e+00 9.23141521e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65078512e+02 -2.34211276e+00 1.63736914e+02 7.35609617e-02 -4.46444793e-02 6.71907378e+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">-10.8858 0.0024 0.0025 0.0028 2.3150 7.2921 56.9673 62.9161 83.7390</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">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|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">56.9624 62.9080 83.7348 100.8319 114.0770 131.0331 132.0089 173.5224 192.0248 207.0407 209.2081 234.3672 264.4849 291.0093 329.1419 366.1835 370.1671 433.2005 496.9524 571.7858 597.8607 632.0538 665.5253 673.9666 714.1537 715.5707 769.2367 809.0516 812.7481 897.5674 984.1034 984.2906 999.1910 1067.1583 1113.5891 1117.8682 1122.4311 1185.7846 1203.0234 1250.9316 1271.6199 1304.9951 1311.6646 1339.6955 1398.1861 1414.4736 1432.5201 1435.0486 1449.9919 1470.0492 1472.4361 1487.0318 1489.2157 1520.9859 1552.9718 1646.4628 1676.1297 2957.3874 2989.2923 3024.7261 3028.5943 3081.9616 3111.0692 3138.9907 3149.8821 3159.1973 3209.0166 3373.8295 3486.0065</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">3.0700 2.6002 3.5886 3.1346 1.1094 3.7877 1.4590 1.1204 2.1589 3.4938 2.5353 1.6275 4.5498 5.0520 3.8621 5.4119 4.5297 6.4553 4.7471 5.5255 5.9061 5.4271 7.2402 9.2228 3.3318 5.4586 3.0844 1.8194 2.5473 4.0660 1.7687 1.1946 1.7437 2.6742 1.2717 1.8995 1.3054 2.5225 2.9454 2.9215 1.1482 3.9072 3.7364 1.1566 2.3784 1.3064 1.0534 1.7447 1.0695 1.0740 1.0431 1.0701 1.0434 6.3302 6.6286 6.9227 1.1259 1.0380 1.0328 1.0280 1.1015 1.1027 1.1001 1.0957 1.1040 1.1060 1.0916 1.0426 1.0984</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0059 0.0061 0.0148 0.0188 0.0085 0.0383 0.0150 0.0199 0.0469 0.0882 0.0654 0.0527 0.1875 0.2521 0.2465 0.4276 0.3657 0.7138 0.6907 1.0644 1.2438 1.2774 1.8894 2.4683 1.0012 1.6468 1.0753 0.7016 0.9914 1.9300 1.0092 0.6819 1.0257 1.7943 0.9292 1.3985 0.9690 2.0897 2.5116 2.6935 1.0939 3.9204 3.7874 1.2231 2.7394 1.5400 1.2736 2.1169 1.3249 1.3675 1.3325 1.3942 1.3633 8.6281 9.4188 11.0568 1.8636 5.3488 5.4373 5.5412 5.9527 6.1710 6.2733 6.3609 6.4536 6.5036 6.6228 6.9922 7.8642</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.0578 0.1730 2.9167 1.6915 3.4947 0.8489 10.6101 0.6362 15.1845 0.4477 4.9344 41.5095 0.0204 1.0947 5.3856 1.3633 14.2313 16.4980 9.4885 11.2269 1.2050 8.4257 4.6893 0.0215 0.0037 12.0588 83.4361 53.4405 77.9979 2.1554 24.6901 8.1019 7.1536 168.4032 0.2100 40.1288 0.3288 4.0761 33.3279 4.9138 0.3956 82.2420 38.7175 2.1351 119.2610 46.1203 15.6409 114.7275 18.5455 48.0994 16.3044 28.3855 20.8586 297.2900 321.8687 683.8592 24.9578 54.4922 29.2129 18.9349 37.6031 17.5380 2.1972 4.8021 7.4211 11.4507 2.5715 1.6134 0.3990</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">16 8 7 7 7 7 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="5175">0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 0.08 0.04 0.01 0.13 -0.04 -0.02 0.13 0.00 0.00 -0.26 0.12 -0.03 -0.12 -0.12 0.03 -0.12 -0.05 -0.16 0.37 0.05 0.17 0.36 0.00 0.00 -0.31 0.06 -0.13 -0.31 -0.05 0.13 -0.31 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 0.13 0.00 0.00 0.17 0.00 0.00 -0.09 -0.07 -0.02 -0.19 0.07 0.02 -0.19 0.00 0.00 -0.53 0.23 -0.14 -0.13 -0.23 0.14 -0.13 -0.19 -0.08 0.23 0.20 0.08 0.22 0.00 0.00 0.13 -0.07 0.07 0.18 0.07 -0.07 0.18 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 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                        id="a3"
                        x3="1.584493"
                        y3="-0.859937"
                        z3="0.049885"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.374293"
                        y3="0.400335"
                        z3="-0.06529"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.071029"
                        y3="0.860946"
                        z3="-0.178491"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.637137"
                        y3="1.787955"
                        z3="-0.271648"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.077335"
                        y3="-0.093889"
                        z3="-0.014561"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.188677"
                        y3="0.445929"
                        z3="-0.140439"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.572782"
                        y3="-1.922833"
                        z3="0.230219"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.785018"
                        y3="-1.454708"
                        z3="0.185367"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.005686"
                        y3="-1.259908"
                        z3="0.084112"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.538756"
                        y3="-0.481334"
                        z3="0.08284"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.524059"
                        y3="3.231039"
                        z3="-0.566398"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.560382"
                        y3="-2.209264"
                        z3="0.315136"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.016807"
                        y3="-2.349332"
                        z3="0.246251"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.534605"
                        y3="-0.753424"
                        z3="0.910626"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.502744"
                        y3="-1.018881"
                        z3="-0.872016"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.435656"
                        y3="0.147098"
                        z3="-0.000889"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.539986"
                        y3="-0.989098"
                        z3="1.067647"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.562569"
                        y3="-1.25697"
                        z3="-0.708078"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.233216"
                        y3="2.09635"
                        z3="-1.168721"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.2334"
                        y3="2.345155"
                        z3="0.496477"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.261002"
                        y3="4.038734"
                        z3="-0.697953"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.910674"
                        y3="3.397005"
                        z3="0.329523"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.882296"
                        y3="3.133042"
                        z3="-1.452446"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.16609999999991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N4OS/c1-10-6(12)4-5(11(2)8)9-7(10)13-3/h4H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,10,7,9,8,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,12.1/rA:25SO1NNN2NC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s3s5;s2s3;s7s9;s3;s4;s1;s10;s11;s11;s11;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
