<?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">000257614</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-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="-3.90977"
                        y3="-0.11146"
                        z3="0.28287"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.2180"
                        y3="1.85449"
                        z3="-0.10055"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.25605"
                        y3="-2.61352"
                        z3="-0.13178"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.97772"
                        y3="1.29384"
                        z3="0.02115"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.70722"
                        y3="-0.39553"
                        z3="-0.11468"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.32915"
                        y3="0.65263"
                        z3="0.1451"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.60283"
                        y3="-2.05259"
                        z3="0.04867"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.82978"
                        y3="-1.73873"
                        z3="0.12752"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0133"
                        y3="0.2992"
                        z3="0.05864"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3798"
                        y3="-1.07991"
                        z3="0.0097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.38677"
                        y3="0.97379"
                        z3="-0.06866"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.78021"
                        y3="-1.51014"
                        z3="-0.08171"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.58775"
                        y3="2.72779"
                        z3="0.07254"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.20472"
                        y3="-0.37285"
                        z3="0.17668"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.08596"
                        y3="1.67397"
                        z3="0.32843"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.06649"
                        y3="2.9792"
                        z3="-0.78137"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.49038"
                        y3="3.3691"
                        z3="0.03162"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.03962"
                        y3="2.94396"
                        z3="1.0070"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.7140"
                        y3="-0.62554"
                        z3="-0.1789"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.57687"
                        y3="2.12331"
                        z3="1.19309"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.15856"
                        y3="1.90622"
                        z3="0.39805"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.68398"
                        y3="2.15767"
                        z3="-0.57331"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C7H7N5O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.17219999999992</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/C7H7N5O2S/c1-12-4-3(5(13)9-7(12)14)10-11-6(8-4)15-2/h9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,10,9,12,14,11,6,5,7,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2,13.1,14.1/rA:22SO1O1NNN2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s7;s4s6;s7s9;s2s4s5;s3s5s10;s4;s1s6s8;s1;s13;s13;s13;s5;s15;s15;s15;/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-8433.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=000257614.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">000257614</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">31.9720718 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">14 15 11 12 9 11 13 11 12 19 9 14 8 10 14 10 12 16 17 18 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7282 1.7947 1.2114 1.2027 1.3859 1.4477 1.4869 1.4071 1.4501 1.0347 1.3909 1.3488 1.2689 1.3832 1.4173 1.4278 1.4679 1.1047 1.108 1.1047 1.0994 1.0997 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">14 9 9 11 11 11 12 9 8 7 4 4 6 7 7 9 2 2 4 3 3 5 4 4 4 16 16 17 1 1 6 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">15 11 13 13 12 19 19 14 10 14 6 10 10 9 12 12 4 5 5 5 10 10 16 17 18 17 18 18 6 8 8 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">104.4118 121.3526 120.5743 118.0731 126.9913 116.1003 116.9085 115.773 120.9793 119.7584 119.4035 120.9059 119.6906 119.7297 118.2558 122.0145 120.5799 123.3917 116.0284 116.8282 130.4644 112.7074 110.3698 110.0743 110.3698 108.7949 108.3892 108.7947 121.7951 114.1359 124.069 112.4023 107.9073 112.3941 108.3939 107.2143 108.3998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">15 15 14 14 14 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 19 19 11 11 19 19 14 14 9 9 10 8 8 7 7 4 4 6 6 7 7 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">14 14 15 15 15 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 12 12 12 12 9 9 14 14 8 10 10 14 14 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">6 8 20 21 22 6 10 6 10 2 5 2 5 16 17 18 16 17 18 2 4 2 4 3 10 3 10 4 10 1 8 14 9 12 1 6 7 12 7 12 3 5 3 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">0.0071 -179.9968 -60.4545 -179.9189 60.6144 -179.9974 0.0009 0.001 179.9993 179.9978 -0.0006 -0.0007 -179.9991 -59.8887 -179.9939 59.9012 120.1098 0.0046 -120.1003 179.9991 -0.0025 0.0 179.9984 179.9954 0.0048 -0.0055 -179.9961 179.9978 -0.0005 179.9969 0.0012 0.0007 0.0 179.9998 -179.9973 -0.0014 -179.9984 0.0018 -0.0001 -179.9999 0.007 179.9959 -179.9933 -0.0043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">114</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5886 NPrTT= 30225 LenC2= 5327 LenP2D= 17979.</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= 172 RedAO= T EigKep= 1.44D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 114</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="60">0.00441 0.00542 0.01088 0.01113 0.01198 0.01284 0.01320 0.01389 0.01406 0.01565 0.01700 0.01758 0.01804 0.01976 0.02250 0.07371 0.07603 0.10003 0.10451 0.12721 0.16000 0.16000 0.16000 0.16026 0.16028 0.16104 0.18952 0.24119 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25086 0.25317 0.26214 0.26616 0.30593 0.32862 0.33167 0.33173 0.33722 0.33744 0.33747 0.33933 0.34183 0.35911 0.37626 0.38764 0.41172 0.42369 0.43883 0.45506 0.46042 0.47372 0.54815 0.63185 0.99535 1.03760</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-6.51669897D-05 EMin= 4.40589794D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00219847 0.00000437 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000418 0.00000306 0.00000306</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="104">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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:double" dictRef="g:lastval" size="104">3.39954 3.55755 2.37734 2.37125 2.62415 2.69769 2.79888 2.64871 2.69877 1.93869 2.58539 2.55979 2.55960 2.61022 2.65495 2.70175 2.80049 2.08160 2.07718 2.08165 2.07672 2.07974 2.07669 1.74879 2.11705 2.10123 2.06490 2.26125 2.00537 2.01657 2.01794 2.08551 2.04206 2.05694 2.12859 2.09766 2.11314 2.06728 2.10276 2.14000 2.13827 2.00492 2.10382 2.22756 1.95181 1.92035 1.87166 1.92038 1.92757 1.89666 1.92735 2.11303 1.96010 2.21006 1.91650 1.83769 1.91650 1.93440 1.92243 1.93467 -0.00046 3.14076 -1.05968 3.14021 1.05660 -3.14074 0.00052 0.00070 -3.14122 3.14045 -0.00174 -0.00100 3.13999 -1.04071 -3.13779 1.04857 2.10074 0.00366 -2.09316 -3.14040 0.00179 -0.00008 -3.14108 -3.14155 -0.00046 0.00133 -3.14078 3.14030 -0.00097 3.14067 -0.00050 -0.00045 -0.00094 -3.14142 -3.13995 0.00125 -3.13954 0.00092 0.00171 -3.14101 -0.00259 3.13956 3.14011 -0.00093</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="104">-0.00058 -0.00016 -0.00233 -0.00244 0.00006 -0.00047 0.00016 0.00104 -0.00037 -0.00001 -0.00099 0.00130 0.00161 -0.00228 -0.00247 0.00113 0.00043 0.00007 0.00004 0.00008 -0.00009 -0.00003 -0.00009 0.00071 0.00033 -0.00045 0.00012 -0.00051 -0.00002 0.00053 -0.00035 -0.00045 0.00059 0.00030 -0.00046 0.00016 0.00015 -0.00013 -0.00003 -0.00020 -0.00014 0.00034 0.00013 -0.00046 0.00033 -0.00002 0.00025 0.00000 -0.00013 0.00004 -0.00014 -0.00066 0.00075 -0.00010 0.00006 0.00008 0.00003 -0.00006 -0.00004 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="104">0.00316 0.00541 0.00088 0.00085 0.00114 -0.00241 0.00070 0.00053 -0.00361 0.00024 -0.00065 0.00060 0.00546 -0.00267 -0.00456 0.00116 0.00134 0.00011 0.00029 0.00013 -0.00058 -0.00058 -0.00059 -0.00104 0.00016 -0.00098 0.00082 -0.00184 0.00020 0.00164 0.00014 -0.00046 -0.00072 0.00156 -0.00103 -0.00053 0.00044 0.00071 -0.00115 0.00025 -0.00201 0.00176 -0.00030 -0.00181 0.00211 -0.00066 0.00089 -0.00065 0.00028 -0.00012 0.00025 -0.00110 -0.00003 0.00113 -0.00246 -0.00176 -0.00256 0.00190 0.00268 0.00196 0.00058 0.00050 -0.00097 -0.00093 -0.00089 0.00017 0.00003 0.00016 0.00002 0.00002 -0.00018 0.00003 -0.00017 0.00108 0.00058 0.00010 0.00107 0.00057 0.00009 0.00005 0.00024 -0.00004 0.00015 0.00019 -0.00013 0.00028 -0.00004 -0.00016 -0.00002 0.00004 0.00013 0.00015 -0.00007 -0.00002 -0.00011 -0.00020 0.00014 0.00009 0.00000 -0.00005 -0.00044 -0.00009 -0.00039 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="104">-0.00214 -0.00154 -0.00240 -0.00229 -0.00041 -0.00072 0.00009 0.00236 0.00026 -0.00034 -0.00280 0.00264 0.00136 -0.00435 -0.00463 0.00271 0.00107 0.00011 -0.00021 0.00015 0.00001 0.00029 0.00001 0.00314 0.00135 -0.00155 0.00020 -0.00105 -0.00111 0.00216 -0.00186 -0.00252 0.00288 0.00020 -0.00135 0.00115 0.00070 -0.00101 0.00031 -0.00061 0.00024 0.00037 0.00149 -0.00186 0.00037 0.00025 0.00048 0.00034 -0.00077 0.00064 -0.00095 -0.00283 0.00319 -0.00035 0.00106 0.00090 0.00089 -0.00085 -0.00099 -0.00088 -0.00066 0.00019 -0.00155 -0.00160 -0.00153 -0.00023 0.00030 -0.00052 0.00001 -0.00179 0.00039 -0.00150 0.00068 0.00000 0.00050 0.00116 -0.00028 0.00021 0.00087 0.00045 -0.00173 0.00104 -0.00114 -0.00130 0.00205 -0.00189 0.00146 0.00045 -0.00008 0.00065 -0.00033 -0.00050 0.00015 -0.00033 -0.00027 0.00063 -0.00038 0.00011 0.00017 0.00065 0.00301 -0.00064 0.00253 -0.00111</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="104">0.00101 0.00387 -0.00152 -0.00144 0.00073 -0.00313 0.00079 0.00289 -0.00335 -0.00010 -0.00344 0.00324 0.00682 -0.00702 -0.00919 0.00387 0.00241 0.00022 0.00008 0.00027 -0.00057 -0.00029 -0.00058 0.00210 0.00151 -0.00252 0.00101 -0.00289 -0.00091 0.00380 -0.00172 -0.00298 0.00216 0.00176 -0.00238 0.00062 0.00115 -0.00030 -0.00085 -0.00036 -0.00177 0.00213 0.00119 -0.00367 0.00248 -0.00041 0.00138 -0.00031 -0.00049 0.00052 -0.00070 -0.00394 0.00316 0.00078 -0.00141 -0.00088 -0.00169 0.00104 0.00168 0.00107 -0.00007 0.00069 -0.00253 -0.00253 -0.00243 -0.00007 0.00033 -0.00037 0.00003 -0.00177 0.00021 -0.00148 0.00051 0.00107 0.00107 0.00126 0.00078 0.00078 0.00097 0.00049 -0.00149 0.00099 -0.00099 -0.00112 0.00192 -0.00162 0.00142 0.00029 -0.00010 0.00069 -0.00020 -0.00035 0.00008 -0.00035 -0.00039 0.00044 -0.00024 0.00020 0.00016 0.00060 0.00257 -0.00073 0.00213 -0.00116</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="104">3.40056 3.56142 2.37582 2.36982 2.62487 2.69456 2.79968 2.65159 2.69542 1.93859 2.58195 2.56304 2.56642 2.60320 2.64576 2.70562 2.80290 2.08182 2.07725 2.08192 2.07615 2.07945 2.07611 1.75089 2.11856 2.09871 2.06592 2.25835 2.00446 2.02037 2.01622 2.08253 2.04421 2.05870 2.12621 2.09828 2.11429 2.06698 2.10192 2.13964 2.13650 2.00704 2.10501 2.22389 1.95428 1.91995 1.87303 1.92007 1.92708 1.89718 1.92665 2.10909 1.96326 2.21084 1.91509 1.83681 1.91481 1.93544 1.92411 1.93573 -0.00054 3.14145 -1.06220 3.13768 1.05417 -3.14081 0.00085 0.00033 -3.14119 3.13867 -0.00153 -0.00248 3.14050 -1.03964 -3.13672 1.04983 2.10152 0.00444 -2.09219 -3.13990 0.00030 0.00091 3.14112 3.14052 0.00146 -0.00029 -3.13935 3.14059 -0.00107 3.14135 -0.00070 -0.00080 -0.00086 3.14141 -3.14033 0.00168 -3.13979 0.00111 0.00188 -3.14041 -0.00002 3.13883 -3.14094 -0.00209</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">0.002470 0.000583 0.007703 0.002199</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.777302e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">14 15 11 12 9 11 13 11 12 19 9 14 8 10 14 10 12 16 17 18 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.799 1.8826 1.258 1.2548 1.3886 1.4276 1.4811 1.4016 1.4281 1.0259 1.3681 1.3546 1.3545 1.3813 1.4049 1.4297 1.482 1.1015 1.0992 1.1016 1.099 1.1006 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0006|-DE/DX =   -0.0002|-DE/DX =   -0.0023|-DE/DX =   -0.0024|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.001|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.001|-DE/DX =    0.0013|-DE/DX =    0.0016|-DE/DX =   -0.0023|-DE/DX =   -0.0025|-DE/DX =    0.0011|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">14 9 9 11 11 11 12 9 8 7 4 4 6 7 7 9 2 2 4 3 3 5 4 4 4 16 16 17 1 1 6 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">15 11 13 13 12 19 19 14 10 14 6 10 10 9 12 12 4 5 5 5 10 10 16 17 18 17 18 18 6 8 8 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">100.1981 121.2981 120.3918 118.3101 129.5599 114.8991 115.541 115.6197 119.4908 117.0012 117.8541 121.959 120.1869 121.0743 118.4462 120.4794 122.6131 122.5137 114.8732 120.5401 127.6296 111.8303 110.0282 107.238 110.0298 110.4418 108.6708 110.4288 121.0675 112.3055 126.627 109.8071 105.2919 109.8073 110.833 110.147 110.8482</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0007|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0006|-DE/DX =    0.0003|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0007|-DE/DX =    0.0008|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">15 15 14 14 14 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 19 19 11 11 19 19 14 14 9 9 10 8 8 7 7 4 4 6 6 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">14 14 15 15 15 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 12 12 12 12 9 9 14 14 8 10 10 14 14 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">6 8 20 21 22 6 10 6 10 2 5 2 5 16 17 18 16 17 18 2 4 2 4 3 10 3 10 4 10 1 8 14 9 12 1 6 7 12 7 12 3 5 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-0.0264 179.9522 -60.7149 179.9209 60.5387 -179.9514 0.0299 0.0403 -179.9784 179.9343 -0.0998 -0.0575 179.9084 -59.6282 -179.7821 60.0787 120.3637 0.2098 -119.9293 -179.9316 0.1025 -0.0047 180.0294 180.0026 -0.0266 0.076 -179.9532 179.9262 -0.0555 179.9469 -0.0285 -0.0258 -0.0536 180.0099 -179.9058 0.0714 -179.8826 0.0525 0.0982 -179.9667 -0.1483 179.8834 -180.0851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="-3.909769"
                                 y3="-0.111457"
                                 z3="0.282867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.2180"
                                 y3="1.854493"
                                 z3="-0.10055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.256047"
                                 y3="-2.613515"
                                 z3="-0.131777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.977723"
                                 y3="1.293836"
                                 z3="0.021145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.707216"
                                 y3="-0.395534"
                                 z3="-0.114677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.329154"
                                 y3="0.652626"
                                 z3="0.1451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.602829"
                                 y3="-2.052593"
                                 z3="0.048673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.829778"
                                 y3="-1.738727"
                                 z3="0.127517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.013296"
                                 y3="0.2992"
                                 z3="0.058638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.379804"
                                 y3="-1.079907"
                                 z3="0.009702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.386772"
                                 y3="0.973794"
                                 z3="-0.068658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.780212"
                                 y3="-1.510137"
                                 z3="-0.081706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.587746"
                                 y3="2.727791"
                                 z3="0.072539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.204716"
                                 y3="-0.372854"
                                 z3="0.176676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.085964"
                                 y3="1.67397"
                                 z3="0.328428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.066486"
                                 y3="2.979201"
                                 z3="-0.781368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.490377"
                                 y3="3.369097"
                                 z3="0.031623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.039623"
                                 y3="2.943961"
                                 z3="1.006997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.714001"
                                 y3="-0.625539"
                                 z3="-0.178895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.576872"
                                 y3="2.123314"
                                 z3="1.193092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.158563"
                                 y3="1.906218"
                                 z3="0.398048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.683984"
                                 y3="2.157665"
                                 z3="-0.573313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H7N5O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.17219999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7N5O2S/c1-12-4-3(5(13)9-7(12)14)10-11-6(8-4)15-2/h9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,10,9,12,14,11,6,5,7,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2,13.1,14.1/rA:22SO1O1NNN2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s7;s4s6;s7s9;s2s4s5;s3s5s10;s4;s1s6s8;s1;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9692746 0.3711661 0.2693051</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 y3="3.325839"
                                 z3="0.030437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.037275"
                                 y3="2.899598"
                                 z3="1.011262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.670666"
                                 y3="-0.552443"
                                 z3="-0.173239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.44018"
                                 y3="2.119447"
                                 z3="1.204663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.056757"
                                 y3="2.032291"
                                 z3="0.393327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.543762"
                                 y3="2.158171"
                                 z3="-0.593962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H7N5O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.17219999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7N5O2S/c1-12-4-3(5(13)9-7(12)14)10-11-6(8-4)15-2/h9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,10,9,12,14,11,6,5,7,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2,13.1,14.1/rA:22SO1O1NNN2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s7;s4s6;s7s9;s2s4s5;s3s5s10;s4;s1s6s8;s1;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 7.472454 0.000000 6.760061 4.661184 0.000000 5.115351 2.357208 4.169290 0.000000 6.648290 2.332977 2.331376 2.384474 0.000000 2.754308 4.718186 4.875581 2.361225 4.107550 0.000000 3.943116 5.526097 2.914407 3.722404 3.686021 2.830571 0.000000 2.669957 6.298807 4.267354 4.175007 4.772960 2.465677 1.354480 0.000000 3.995103 3.610729 3.714171 1.388638 2.739806 1.368130 2.447559 2.786370 0.000000 4.466306 4.144854 2.457947 2.464568 2.410347 2.425467 1.381270 2.363165 1.429703 0.000000 6.416800 1.258033 3.663837 1.427557 1.401635 3.684026 4.268195 5.065057 2.454764 2.887007 0.000000 5.947368 3.687570 1.254813 2.918098 1.428127 3.779345 2.460529 3.707390 2.527774 1.481958 2.560049 0.000000 5.301932 2.818602 5.649768 1.481106 3.745572 2.777996 4.937585 5.087981 2.490587 3.818678 2.497407 4.399183 0.000000 1.798961 5.893934 5.020359 3.573813 4.869510 1.354584 2.352957 1.404941 2.304202 2.672772 4.758944 4.154729 4.132483 0.000000 1.882573 7.219408 7.689612 4.967209 6.999353 2.914772 5.174399 4.128452 4.273144 5.239980 6.388875 6.664301 4.610771 2.824813 0.000000 5.002107 3.576084 6.127810 2.127104 4.376912 2.749986 5.126042 5.102898 2.794715 4.150654 3.223930 4.889713 1.101537 4.034471 4.166280 0.000000 6.400584 2.283213 6.042434 2.089690 3.884917 3.851823 5.788425 6.082499 3.368798 4.554256 2.492467 4.835974 1.099194 5.202674 5.642805 1.807586 0.000000 5.010106 3.572173 6.126471 2.127145 4.374302 2.756599 5.130113 5.109197 2.797767 4.152593 3.221323 4.888950 1.101563 4.041655 4.173514 1.789894 1.807466 0.000000 7.662328 2.513139 2.512868 3.298199 1.025911 5.132796 4.521661 5.693501 3.765368 3.340660 2.056184 2.086970 4.545781 5.876633 8.020011 5.206266 4.488730 5.202735 0.000000 2.480698 6.782243 7.574792 4.614637 6.717542 2.809078 5.242617 4.338577 4.073673 5.143426 6.021023 6.501410 4.152265 3.005935 1.098952 3.924901 5.143359 3.496541 7.720216 0.000000 2.418295 8.284443 8.728356 6.056663 8.098471 4.006223 6.117754 4.971453 5.368894 6.291913 7.480999 7.733396 5.618779 3.771962 1.100552 5.123622 6.614490 5.131205 9.119746 1.810852 0.000000 2.480690 6.778122 7.574818 4.611129 6.715637 2.806106 5.241920 4.337706 4.071262 5.142336 6.017703 6.500512 4.147558 3.004300 1.098937 3.485718 5.137201 3.927074 7.718317 1.802021 1.811004 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9430553 0.3720326 0.2677052</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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5886 NPrTT= 30225 LenC2= 5325 LenP2D= 17961.</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= 172 RedAO= T EigKep= 1.56D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22.</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">-1091.91863976615</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.16644132372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.752198442429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.79304094047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.626599616746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.18945505012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.396414109651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.20605530953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016600259413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24535169450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039296384964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24790980560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002558111100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24853919161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000629386011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24862597811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086786501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24863557812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009600015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24866011029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024532167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24865897680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001133485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24866050325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001526450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24866048852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24866051679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24866051908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24866051914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24866051918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.24866051918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1092.24866052</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">1.088858814857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.721281556722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.462930693763e+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=113383063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109410 IEndB=      109410 NGot=   939524096 MDV=   828729806</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729806 LenY=   828699781</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.65353371e-01 2.55875175e+00 1.07677961e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030094697 -0.029823799 0.001234441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046954946 0.045761564 -0.001893990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019451185 -0.077496844 -0.002678937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001939513 0.000447569 0.000113045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014089584 0.009625712 0.001056431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016133939 0.007037999 -0.000809655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067237649 -0.020714938 -0.004372115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.080260577 0.010290907 0.004932207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005376319 -0.001989368 0.000245963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004675833 0.007880032 0.000467425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038400289 -0.038491468 0.001514833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001852692 0.066882621 0.001424607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183655 0.004594565 0.000103150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033798907 -0.000598155 -0.002062656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002396434 0.033987597 0.000532344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000261393 -0.002013207 0.001101507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001610056 -0.007979579 -0.000060175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000146650 -0.001951404 -0.001198652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008440402 0.001164073 0.000520197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001175893 -0.001601587 0.001811801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001535899 -0.003548258 0.000017766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000902522 -0.001464033 -0.001999537</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080260577</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022929672</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26780150245</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26800897329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207470841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26784833842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000160634866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26806854710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220208673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26807852008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009972987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26807862124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26807876940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26807877537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26807877586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26807877603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26807877606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26807877605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1092.26807878</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">1.088263492981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.706560470183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.455851835709e+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=113383063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109410 IEndB=      109410 NGot=   939524096 MDV=   828729806</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729806 LenY=   828699781</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">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 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 V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-88.134692 -18.784118 -18.776380 -14.104320 -14.083121 -14.080914 -14.069025 -14.060275 -10.080951 -10.050161 -10.047690 -10.032466 -9.991941 -9.959404 -9.947676 -7.735615 -5.758746 -5.752989 -5.745697 -1.022819 -0.998022 -0.986490 -0.942973 -0.898080 -0.878702 -0.810238 -0.753992 -0.705959 -0.682634 -0.677483 -0.627183 -0.606802 -0.563787 -0.558655 -0.540525 -0.483489 -0.480936 -0.454255 -0.438641 -0.432710 -0.419717 -0.411694 -0.406853 -0.393784 -0.390330 -0.383407 -0.377997 -0.352077 -0.332354 -0.330581 -0.304445 -0.296055 -0.273444 -0.272116 -0.262271 -0.239971 -0.237082 -0.216326 -0.139021 -0.114652 -0.064431 -0.028598 -0.027734 0.003055 0.034514 0.059094 0.064593 0.071280 0.086883 0.091146 0.113522 0.120504 0.129527 0.133958 0.148001 0.148724 0.162540 0.172481 0.178136 0.178956 0.186701 0.212819 0.224524 0.227396 0.238859 0.239868 0.249844 0.262495 0.264555 0.279351 0.302188 0.310754 0.311814 0.319981 0.332316 0.344070 0.354463 0.363214 0.366959 0.380683 0.392972 0.406699 0.424257 0.439505 0.453632 0.474080 0.492874 0.516733 0.519517 0.527814 0.529742 0.541206 0.541583 0.565204 0.579537 0.587415 0.619191 0.634632 0.660154 0.679289 0.691853 0.706095 0.716274 0.749549 0.760432 0.788988 0.789608 0.802608 0.823899 0.843488 0.859672 0.876073 0.884250 0.908510 0.930679 0.961831 0.990314 1.023090 1.023411 1.060821 1.067174 1.071477 1.102744 1.121172 1.181778 1.227879 1.309191 1.334524 1.374026 1.444809 1.497112 1.624733 1.688633 5.080023 5.092253 5.163237 7.395719 22.276882 22.347955 22.408298 22.510418 22.515841 22.532299 22.631541 31.400072 31.414213 31.455950 31.504716 31.523187 41.501769 41.528300 191.649446</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">121.096016 29.117401 29.116988 22.044722 22.046273 22.043562 22.046363 22.044549 15.958816 15.956452 15.954718 15.955293 15.951654 15.956978 15.956091 18.392842 17.452999 17.461990 17.472372 2.203824 2.041119 2.490646 2.175483 2.228682 2.144230 1.981813 1.961472 1.680793 1.786804 1.897886 1.802932 1.889053 1.897928 1.586915 1.749334 1.778309 1.152138 1.670202 1.541053 1.241631 1.246771 2.163362 1.073542 1.654033 1.937161 1.648357 1.474916 1.538731 1.516445 1.903412 2.042444 1.933177 2.182942 2.399146 1.908698 2.466366 1.912518 2.201402 2.086935 1.950284 2.248201 2.338620 2.012714 2.669837 1.677957 2.448056 1.584891 1.708352 1.856206 1.338778 2.680700 2.142231 2.123662 1.004872 0.835249 1.337504 1.598016 1.902704 1.340935 1.641547 2.572113 1.788428 1.326399 1.877154 1.541813 1.274122 1.757051 1.996280 1.302714 2.358402 2.431154 1.739425 1.593919 2.192806 1.291236 2.497349 1.488603 1.637742 2.365354 2.499329 1.509769 2.672423 2.588048 3.341523 2.743471 2.769858 2.256291 2.865944 2.049724 3.173372 2.266525 2.142533 2.065122 2.156668 2.624030 2.432413 2.359791 2.281393 2.225092 2.147418 2.590037 2.373319 2.368674 2.805095 2.589072 2.500644 2.655078 2.629068 2.615639 2.792393 2.699202 2.566873 2.820654 2.466240 2.864173 2.818762 2.852764 2.876723 2.562804 2.660888 2.914647 2.536706 2.750151 2.758404 2.793932 2.960232 3.900482 3.569062 4.057549 4.185980 4.232193 5.121989 5.169100 13.837753 13.880018 13.883145 29.770226 57.407523 57.403931 57.399782 57.399472 57.393349 57.392840 57.392054 80.093242 80.076043 80.071574 80.059765 80.053283 105.845583 105.842899 495.245074</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.088263492981D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT603.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T23:07:08.000+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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O N N N N N C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.413837 -0.200780 -0.157436 -0.198589 -0.433652 -0.002444 0.020917 -0.005052 0.229987 -0.129130 0.192533 0.171820 -0.614789 -0.393823 -0.873028 0.250170 0.276077 0.250160 0.369683 0.282819 0.267920 0.282799</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="53">-14.08091 -14.06902 -14.06028 -10.08095 -10.05016 -10.04769 -10.03247 -9.99194 -9.95940 -9.94768 -7.73561 -5.75875 -5.75299 -5.74570 -1.02282 -0.99802 -0.98649 -0.94297 -0.89808 -0.87870 -0.81024 -0.75399 -0.70596 -0.68263 -0.67748 -0.62718 -0.60680 -0.56379 -0.55866 -0.54052 -0.48349 -0.48094 -0.45425 -0.43864 -0.43271 -0.41972 -0.41169 -0.40685 -0.39378 -0.39033 -0.38341 -0.37800 -0.35208 -0.33235 -0.33058 -0.30445 -0.29606 -0.27344 -0.27212 -0.26227 -0.23997 -0.23708 -0.21633</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <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>
                        </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="172">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">0.74110 1.22726 0.97877 1.00666 1.10152 0.83274 1.79236 1.79269 1.80915 0.21161 0.21117 0.20925 0.62414 0.63424 0.83521 0.40109 0.37744 0.88068 1.13254 0.85916 0.97674 0.85565 1.16480 1.15989 1.05065 0.32466 0.32467 0.38434 1.13257 0.85909 0.98177 0.85975 1.27965 1.07925 1.00312 0.39815 0.23974 0.35289 1.15918 0.83102 0.82564 0.71385 0.96394 0.97576 1.14905 0.05457 0.09729 0.41500 1.15920 0.83106 0.83231 0.73095 1.00696 0.96139 1.14886 0.23696 0.03163 0.46602 1.15968 0.83032 0.87982 0.75020 0.92701 1.13536 0.88746 -0.12249 0.23625 0.30230 1.16014 0.82978 0.92485 0.83172 0.86871 1.15847 0.77067 -0.04980 0.26115 0.24169 1.16012 0.82986 0.91947 0.81852 0.95081 1.01558 0.84469 0.06763 0.14323 0.27113 1.17434 0.81407 0.77548 0.24765 0.87389 0.90813 0.78858 -0.06897 0.06220 0.18359 1.17424 0.81400 0.75956 0.40986 0.90315 0.87346 0.84856 -0.03682 0.10082 0.24801 1.17445 0.81439 0.79206 0.13638 0.85228 0.86284 0.78788 0.13797 0.08968 0.15453 1.17451 0.81398 0.79079 0.22486 0.89730 0.84307 0.75433 0.15319 0.03479 0.15739 1.17423 0.81435 0.73693 0.70855 0.97936 0.74559 0.96855 0.17612 0.09030 0.21204 1.17449 0.81413 0.78525 0.53710 0.89634 0.86771 0.77069 0.04909 0.21563 0.24541 1.17428 0.81432 0.72780 0.81632 0.96156 0.76625 0.96651 0.22113 0.12652 0.25446 0.50838 0.24002 0.50281 0.22067 0.50840 0.24001 0.47945 0.14445 0.50494 0.21596 0.50494 0.23645 0.50493 0.21597</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O N N N N N C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.332928 -0.233096 -0.185978 -0.185304 -0.405337 0.014095 0.002623 -0.021041 0.241038 -0.094847 0.197542 0.155782 -0.606010 -0.355860 -0.829164 0.251600 0.276523 0.251589 0.376100 0.279102 0.258615 0.279104</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">-8.64935069e-01 2.58016941e+00 1.04264371e-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">-2.1984 6.5581 0.2650</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9219</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.0756 -109.0152 -91.8458</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.8664 -0.2605 0.7858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2366 -10.7030 6.4664 -12.8664 -0.2605 0.7858</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.6170 61.5052 -20.9180 -5.2504 17.4655 -3.4309 34.5033 -2.8349 -4.1345 -2.6235</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3269.4372 -1538.1481 -119.7815 -236.9413 83.1459 44.3960 -15.0939 107.0736 -14.2021 -912.8029 -607.9672 -247.2212 10.0978 39.5192 7.4018</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">-1092.2680788</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.807E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">0.001187</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.1498222,-7.9574227,4.8076005,-9.565864,-0.1936772,0.5841899</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H7N5O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8649351 2.5801694 0.1042644</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="-3.96595953"
                        y3="-0.12324715"
                        z3="0.28393391">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000878014 0.000682731 -0.000044215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.001633824 -0.001664980 0.000044599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.001165003 0.002152172 0.000072907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.001120429 -0.000438165 -0.000081811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000691524 -0.001771110 -0.000122324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.001552216 0.001052786 -0.000064795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.003237765 0.000678328 -0.000151435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.001492157 0.003312434 0.000144052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.001912120 0.001561238 0.000107283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.001799540 -0.002629643 0.000006897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000553953 0.002554657 0.000082240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.001499973 -0.001461348 -0.000009670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000153847 -0.000168704 -0.000015138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.001216476 -0.004269539 0.000002284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000134695 -0.000232149 0.000007687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000025506 0.000046532 -0.000101842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000068347 0.000176333 0.000014496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000042083 0.000061078 0.000108544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000042580 0.000275236 0.000007770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000065198 0.000022050 -0.000076089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000043829 0.000057404 -0.000008702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000046666 0.000002660 0.000077260</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.21212557"
                        y3="1.91745455"
                        z3="-0.10104008"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.289808"
                        y3="-2.65147248"
                        z3="-0.13064739"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.94297206"
                        y3="1.29130567"
                        z3="0.02269736"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.66674179"
                        y3="-0.35086134"
                        z3="-0.11004561"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.31696105"
                        y3="0.61774607"
                        z3="0.14270362"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.56861568"
                        y3="-2.11030589"
                        z3="0.04347828"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.88027678"
                        y3="-1.78266162"
                        z3="0.12600261"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00339335"
                        y3="0.26942681"
                        z3="0.05834524"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.38166011"
                        y3="-1.10845295"
                        z3="0.00923763"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.34002273"
                        y3="1.01144799"
                        z3="-0.06589496"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.80996118"
                        y3="-1.49307666"
                        z3="-0.08142569"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.51228999"
                        y3="2.7074037"
                        z3="0.0761249"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.19412974"
                        y3="-0.41402905"
                        z3="0.17291303"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.99289158"
                        y3="1.75866257"
                        z3="0.32600471"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.14998862"
                        y3="2.93266136"
                        z3="-0.77477393"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.41985696"
                        y3="3.32583889"
                        z3="0.03043657"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.03727466"
                        y3="2.89959762"
                        z3="1.01126207"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.67066648"
                        y3="-0.55244337"
                        z3="-0.17323865"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.44017959"
                        y3="2.11944659"
                        z3="1.20466266"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.0567567"
                        y3="2.0322907"
                        z3="0.39332679"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.54376229"
                        y3="2.15817099"
                        z3="-0.59396208"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.17219999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H7N5O2S/c1-12-4-3(5(13)9-7(12)14)10-11-6(8-4)15-2/h9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,10,9,12,14,11,6,5,7,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2,13.1,14.1/rA:22SO1O1NNN2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s7;s4s6;s7s9;s2s4s5;s3s5s10;s4;s1s6s8;s1;s13;s13;s13;s5;s15;s15;s15;/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">000257614</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H7N5O2S)]</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="-3.96596"
                        y3="-0.12325"
                        z3="0.28393"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.21213"
                        y3="1.91746"
                        z3="-0.10104"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.28981"
                        y3="-2.65147"
                        z3="-0.13065"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.94297"
                        y3="1.29131"
                        z3="0.0227"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.66674"
                        y3="-0.35086"
                        z3="-0.11005"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.31696"
                        y3="0.61775"
                        z3="0.1427"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.56862"
                        y3="-2.11031"
                        z3="0.04348"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.88028"
                        y3="-1.78266"
                        z3="0.1260"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00339"
                        y3="0.26943"
                        z3="0.05835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.38166"
                        y3="-1.10845"
                        z3="0.00924"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.34002"
                        y3="1.01145"
                        z3="-0.0659"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.80996"
                        y3="-1.49308"
                        z3="-0.08143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.51229"
                        y3="2.7074"
                        z3="0.07613"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.19413"
                        y3="-0.41403"
                        z3="0.17291"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.99289"
                        y3="1.75866"
                        z3="0.32601"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.14999"
                        y3="2.93266"
                        z3="-0.77477"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.41986"
                        y3="3.32584"
                        z3="0.03044"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.03728"
                        y3="2.8996"
                        z3="1.01126"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.67067"
                        y3="-0.55244"
                        z3="-0.17324"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.44018"
                        y3="2.11945"
                        z3="1.20466"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.05676"
                        y3="2.03229"
                        z3="0.39333"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.54376"
                        y3="2.15817"
                        z3="-0.59396"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C7H7N5O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.17219999999992</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/C7H7N5O2S/c1-12-4-3(5(13)9-7(12)14)10-11-6(8-4)15-2/h9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,10,9,12,14,11,6,5,7,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2,13.1,14.1/rA:22SO1O1NNN2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s7;s4s6;s7s9;s2s4s5;s3s5s10;s4;s1s6s8;s1;s13;s13;s13;s5;s15;s15;s15;/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-8802.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=000257614-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">000257614</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">31.9720718 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.004254 0.001185 0.011094 0.004203</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.069565e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1070.1769815564</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-3.96596"
                                 y3="-0.123247"
                                 z3="0.283934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.212126"
                                 y3="1.917455"
                                 z3="-0.10104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.289808"
                                 y3="-2.651472"
                                 z3="-0.130647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.942972"
                                 y3="1.291306"
                                 z3="0.022697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.666742"
                                 y3="-0.350861"
                                 z3="-0.110046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.316961"
                                 y3="0.617746"
                                 z3="0.142704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.568616"
                                 y3="-2.110306"
                                 z3="0.043478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.880277"
                                 y3="-1.782662"
                                 z3="0.126003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.003393"
                                 y3="0.269427"
                                 z3="0.058345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.38166"
                                 y3="-1.108453"
                                 z3="0.009238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.340023"
                                 y3="1.011448"
                                 z3="-0.065895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.809961"
                                 y3="-1.493077"
                                 z3="-0.081426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.51229"
                                 y3="2.707404"
                                 z3="0.076125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.19413"
                                 y3="-0.414029"
                                 z3="0.172913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.992892"
                                 y3="1.758663"
                                 z3="0.326005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.149989"
                                 y3="2.932661"
                                 z3="-0.774774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.419857"
                                 y3="3.325839"
                                 z3="0.030437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.037275"
                                 y3="2.899598"
                                 z3="1.011262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.670666"
                                 y3="-0.552443"
                                 z3="-0.173239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.44018"
                                 y3="2.119447"
                                 z3="1.204663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.056757"
                                 y3="2.032291"
                                 z3="0.393327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.543762"
                                 y3="2.158171"
                                 z3="-0.593962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H7N5O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.17219999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7N5O2S/c1-12-4-3(5(13)9-7(12)14)10-11-6(8-4)15-2/h9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,10,9,12,14,11,6,5,7,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2,13.1,14.1/rA:22SO1O1NNN2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s7;s4s6;s7s9;s2s4s5;s3s5s10;s4;s1s6s8;s1;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 7.472455 0.000000 6.760062 4.661185 0.000000 5.115351 2.357209 4.169290 0.000000 6.648290 2.332977 2.331376 2.384474 0.000000 2.754308 4.718186 4.875581 2.361225 4.107551 0.000000 3.943117 5.526098 2.914407 3.722404 3.686022 2.830571 0.000000 2.669958 6.298808 4.267354 4.175007 4.772961 2.465677 1.354480 0.000000 3.995103 3.610729 3.714170 1.388638 2.739807 1.368129 2.447559 2.786370 0.000000 4.466306 4.144854 2.457947 2.464568 2.410347 2.425467 1.381270 2.363165 1.429703 0.000000 6.416801 1.258033 3.663836 1.427558 1.401635 3.684026 4.268195 5.065058 2.454765 2.887007 0.000000 5.947368 3.687571 1.254813 2.918099 1.428128 3.779345 2.460529 3.707390 2.527775 1.481958 2.560049 0.000000 5.301933 2.818603 5.649768 1.481106 3.745572 2.777996 4.937586 5.087982 2.490587 3.818678 2.497408 4.399183 0.000000 1.798961 5.893935 5.020359 3.573813 4.869511 1.354584 2.352957 1.404941 2.304202 2.672772 4.758945 4.154730 4.132484 0.000000 1.882573 7.219409 7.689613 4.967210 6.999354 2.914772 5.174399 4.128453 4.273144 5.239981 6.388875 6.664302 4.610772 2.824814 0.000000 5.002107 3.576084 6.127810 2.127104 4.376911 2.749986 5.126041 5.102898 2.794714 4.150654 3.223931 4.889713 1.101537 4.034471 4.166280 0.000000 6.400584 2.283213 6.042434 2.089690 3.884917 3.851824 5.788425 6.082499 3.368799 4.554256 2.492467 4.835974 1.099194 5.202674 5.642805 1.807587 0.000000 5.010106 3.572174 6.126471 2.127146 4.374303 2.756599 5.130114 5.109197 2.797768 4.152593 3.221323 4.888951 1.101563 4.041655 4.173514 1.789894 1.807466 0.000000 7.662328 2.513139 2.512868 3.298199 1.025910 5.132795 4.521661 5.693501 3.765368 3.340659 2.056183 2.086970 4.545781 5.876633 8.020011 5.206265 4.488730 5.202735 0.000000 2.480698 6.782244 7.574793 4.614638 6.717543 2.809078 5.242618 4.338578 4.073673 5.143427 6.021024 6.501410 4.152266 3.005936 1.098952 3.924901 5.143360 3.496541 7.720216 0.000000 2.418295 8.284444 8.728356 6.056664 8.098471 4.006223 6.117754 4.971454 5.368894 6.291914 7.481000 7.733397 5.618779 3.771962 1.100551 5.123622 6.614490 5.131205 9.119746 1.810852 0.000000 2.480690 6.778122 7.574818 4.611128 6.715637 2.806106 5.241919 4.337706 4.071261 5.142336 6.017703 6.500512 4.147557 3.004300 1.098938 3.485717 5.137201 3.927074 7.718316 1.802021 1.811005 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H7N5O2S</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="-3.663764"
                                 y3="-0.337028"
                                 z3="-0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.433608"
                                 y3="2.000683"
                                 z3="-0.002365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.705128"
                                 y3="-2.60322"
                                 z3="0.003159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.189061"
                                 y3="1.280658"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.98435"
                                 y3="-0.288626"
                                 z3="0.000913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.044099"
                                 y3="0.5136"
                                 z3="-0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.178586"
                                 y3="-2.181398"
                                 z3="-0.001792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.505301"
                                 y3="-1.908557"
                                 z3="-0.002996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.292253"
                                 y3="0.220445"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.729638"
                                 y3="-1.140711"
                                 z3="0.00035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.599318"
                                 y3="1.059086"
                                 z3="-0.000878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.175535"
                                 y3="-1.465643"
                                 z3="0.001407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.697555"
                                 y3="2.677833"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.877927"
                                 y3="-0.553933"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.771243"
                                 y3="1.542471"
                                 z3="0.003096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.07839"
                                 y3="2.860129"
                                 z3="-0.892444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.57978"
                                 y3="3.333492"
                                 z3="-0.004116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.08573"
                                 y3="2.86237"
                                 z3="0.897434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.997756"
                                 y3="-0.448316"
                                 z3="0.000843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.287334"
                                 y3="1.941405"
                                 z3="0.905525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.847668"
                                 y3="1.771648"
                                 z3="0.002352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.285051"
                                 y3="1.944994"
                                 z3="-0.896491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H7N5O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.17219999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7N5O2S/c1-12-4-3(5(13)9-7(12)14)10-11-6(8-4)15-2/h9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,10,9,12,14,11,6,5,7,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2,13.1,14.1/rA:22SO1O1NNN2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s7;s4s6;s7s9;s2s4s5;s3s5s10;s4;s1s6s8;s1;s13;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9430552 0.3720326 0.2677052</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= 5886 NPrTT= 30225 LenC2= 5325 LenP2D= 17961.</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= 172 RedAO= T EigKep= 1.56D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22.</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">-1091.92526774106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.97961455813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.945653182934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.67129370303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.691679144904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.16967084995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.498377146912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.21539425816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045723408217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.25917303065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043778772490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26642151037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007248479715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26771915271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001297642339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26791358104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194428330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26793825244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024671405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26794067559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002423144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26806640308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125727492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26806565396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000749116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26806658942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000935456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26806665585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26806669403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26806669854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26806669877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26806669879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.26806669881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1092.26806670</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.088263591706e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.706560536180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.455851896219e+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=113383343.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109690 IEndB=      109690 NGot=   939524096 MDV=   828729526</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729526 LenY=   828699501</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=  14878 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523700 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=113280436.</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= 14878 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 9.58D-15 1.45D-09 XBig12= 7.67D+02 2.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 9.58D-15 1.45D-09 XBig12= 2.30D+02 2.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 9.58D-15 1.45D-09 XBig12= 1.65D+00 1.62D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 9.58D-15 1.45D-09 XBig12= 1.75D-03 4.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 9.58D-15 1.45D-09 XBig12= 9.19D-07 1.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 9.58D-15 1.45D-09 XBig12= 1.19D-10 1.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.58D-15 1.45D-09 XBig12= 2.27D-14 3.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 342 with 69 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 146.82 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">225.729 -3.155 154.325 0.001 0.019 60.402</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">481.520 15.301 361.670 0.077 0.017 95.815</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">PT1014.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T23:11:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-88.13469 -18.78412 -18.77638 -14.10432 -14.08312 -14.08091 -14.06902 -14.06027 -10.08095 -10.05016 -10.04768 -10.03246 -9.99194 -9.95940 -9.94768 -7.73561 -5.75874 -5.75299 -5.74569 -1.02282 -0.99802 -0.98649 -0.94297 -0.89808 -0.87870 -0.81024 -0.75399 -0.70596 -0.68263 -0.67748 -0.62718 -0.60680 -0.56378 -0.55865 -0.54052 -0.48349 -0.48093 -0.45425 -0.43864 -0.43271 -0.41972 -0.41169 -0.40686 -0.39379 -0.39033 -0.38341 -0.37800 -0.35208 -0.33235 -0.33058 -0.30444 -0.29605 -0.27344 -0.27212 -0.26227 -0.23997 -0.23708 -0.21632</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.13902 -0.11465 -0.06443 -0.02860 -0.02774 0.00306 0.03453 0.05910 0.06460 0.07128 0.08689 0.09114 0.11352 0.12050 0.12953 0.13396 0.14801 0.14872 0.16254 0.17250 0.17813 0.17898 0.18671 0.21282 0.22453 0.22740 0.23885 0.23987 0.24984 0.26249 0.26455 0.27935 0.30218 0.31076 0.31180 0.31997 0.33234 0.34407 0.35448 0.36320 0.36695 0.38069 0.39294 0.40670 0.42426 0.43950 0.45362 0.47409 0.49288 0.51673 0.51952 0.52781 0.52975 0.54119 0.54158 0.56519 0.57953 0.58741 0.61915 0.63465 0.66014 0.67928 0.69187 0.70609 0.71627 0.74956 0.76044 0.78899 0.78962 0.80262 0.82391 0.84348 0.85967 0.87607 0.88423 0.90852 0.93068 0.96186 0.99031 1.02306 1.02341 1.06082 1.06716 1.07148 1.10274 1.12116 1.18177 1.22787 1.30917 1.33451 1.37403 1.44478 1.49712 1.62471 1.68861 5.08002 5.09224 5.16323 7.39572 22.27689 22.34796 22.40830 22.51042 22.51584 22.53230 22.63154 31.40008 31.41422 31.45595 31.50472 31.52319 41.50177 41.52830 191.64945</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O N N N N N C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.332888 -0.233077 -0.185973 -0.185324 -0.405310 0.014110 0.002649 -0.021028 0.241052 -0.094840 0.197500 0.155710 -0.605946 -0.355874 -0.829165 0.251591 0.276512 0.251580 0.376102 0.279103 0.258625 0.279114</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O O N N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.332888 -0.233077 -0.185973 -0.185324 -0.029208 0.014110 0.002649 -0.021028 0.241052 -0.094840 0.197500 0.155710 0.173737 -0.355874 -0.012322</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">-9.75961206e-01 2.54248664e+00 2.77379312e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25728769e+02 -3.15504187e+00 1.54325409e+02 1.30106407e-03 1.93963238e-02 6.04021379e+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">-3.1886 -0.0020 -0.0005 0.0017 3.7677 13.7300 45.6913 75.6939 99.0026</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">45.6200 75.6866 99.0023 117.9844 124.9663 131.9412 141.7572 180.2264 226.4936 255.3713 295.0033 303.2639 357.9012 377.8422 385.3067 427.1347 432.8447 479.5252 599.2978 623.9434 648.8562 659.2809 669.9570 686.3968 708.9237 709.1224 775.4646 802.7973 826.9868 940.1223 980.2937 997.8927 1012.4086 1068.9540 1100.3540 1129.7996 1165.9724 1182.1693 1214.0334 1246.9598 1321.2446 1348.0929 1373.0835 1394.1811 1418.5764 1438.7882 1447.0694 1454.5702 1476.2274 1485.5759 1497.7124 1644.5074 1654.3261 3019.2053 3025.8653 3113.2661 3146.7540 3152.8341 3154.9359 3517.9106</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">4.7639 6.2645 3.5624 1.0877 4.1468 1.5198 2.6581 6.5586 4.6419 6.8033 7.7357 5.9021 4.9221 10.4694 8.6798 11.5555 11.6355 9.6604 10.0152 5.2409 9.2199 7.2970 8.1908 3.7629 10.0414 7.3841 1.8373 8.1015 6.5710 3.3477 1.1814 1.4057 5.1144 8.2459 6.3945 1.3039 7.9325 3.0152 10.2708 5.7207 8.6189 1.2185 1.6670 3.3582 1.5076 1.0518 1.0575 4.8232 1.0430 1.3338 4.1783 11.9018 5.4164 1.0329 1.0281 1.1025 1.1024 1.1045 1.1056 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0058 0.0211 0.0206 0.0089 0.0382 0.0156 0.0315 0.1255 0.1403 0.2614 0.3966 0.3198 0.3715 0.8806 0.7592 1.2421 1.2844 1.3088 2.1193 1.2021 2.2870 1.8687 2.1660 1.0445 2.9733 2.1877 0.6509 3.0763 2.6478 1.7433 0.6689 0.8247 3.0886 5.5515 4.5616 0.9806 6.3539 2.4827 8.9190 5.2409 8.8648 1.3047 1.8518 3.8459 1.7874 1.2828 1.3047 6.0124 1.3391 1.7343 5.5221 18.9642 8.7338 5.5475 5.5462 6.2962 6.4315 6.4684 6.4840 7.8522</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">1.0840 1.8446 0.0258 0.0173 0.4427 0.2512 2.3540 7.1343 2.5828 0.0038 1.6943 0.9548 4.9941 11.1862 31.4648 13.6718 8.2981 1.2893 3.2107 6.7274 0.5489 1.1513 4.6404 8.7366 2.0515 11.3383 96.3747 33.9573 2.2828 2.0619 7.7568 16.2124 184.4125 153.9192 68.2773 0.2042 43.9048 41.4521 42.3096 190.9163 118.7527 1.5166 10.9971 3.5865 72.9689 16.2239 50.0891 420.7018 22.5909 69.4241 382.8085 284.1198 614.9041 16.4244 14.0617 13.4640 0.2208 7.7212 9.7062 87.9630</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H7N5O2S/c1-12-4-3(5(13)9-7(12)14)10-11-6(8-4)15-2/h9H,1-2H3">
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         </module>
      </module>
   </module>
</module>
