<?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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131299</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.1848"
                        y3="2.5864"
                        z3="-0.5361"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.3545"
                        y3="0.7206"
                        z3="-1.3787"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.4763"
                        y3="-1.0847"
                        z3="-0.6709"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.9270"
                        y3="-0.2159"
                        z3="1.4069"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.4918"
                        y3="3.1387"
                        z3="-1.1263"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.8734"
                        y3="4.4359"
                        z3="0.6272"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.9770"
                        y3="-1.5386"
                        z3="1.3994"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.3898"
                        y3="-2.7412"
                        z3="-0.3902"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.5998"
                        y3="0.9123"
                        z3="-0.1254"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.9494"
                        y3="0.8553"
                        z3="-0.8702"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.6819"
                        y3="-1.8115"
                        z3="0.3989"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2644"
                        y3="-2.2338"
                        z3="-0.3576"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.6477"
                        y3="-2.9308"
                        z3="0.8542"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2408"
                        y3="-3.1538"
                        z3="-1.5762"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.6911"
                        y3="-1.7773"
                        z3="-0.0560"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.3046"
                        y3="2.0792"
                        z3="0.6737"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.3851"
                        y3="-0.1345"
                        z3="0.3095"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.1942"
                        y3="2.2196"
                        z3="0.9506"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.9032"
                        y3="3.3421"
                        z3="0.0765"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.8495"
                        y3="0.1092"
                        z3="-0.6221"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.8506"
                        y3="-1.0408"
                        z3="0.1507"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.0580"
                        y3="-1.4515"
                        z3="0.7048"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.2112"
                        y3="-0.7101"
                        z3="0.4722"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.1045"
                        y3="0.4252"
                        z3="-0.3150"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.5620"
                        y3="-3.0263"
                        z3="0.7394"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.8266"
                        y3="-2.4313"
                        z3="1.8093"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.0621"
                        y3="-3.9399"
                        z3="0.9658"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.2129"
                        y3="-3.4426"
                        z3="-1.8246"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.6396"
                        y3="-2.6401"
                        z3="-2.4584"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.8260"
                        y3="-4.0644"
                        z3="-1.4115"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.8274"
                        y3="-1.3345"
                        z3="0.9338"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.0311"
                        y3="-1.0386"
                        z3="-0.7911"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.3806"
                        y3="-2.6293"
                        z3="-0.0936"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.8122"
                        y3="1.9521"
                        z3="1.6382"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.2313"
                        y3="0.8713"
                        z3="-1.0708"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3527"
                        y3="3.0606"
                        z3="1.6353"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5913"
                        y3="1.3304"
                        z3="1.4517"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.8771"
                        y3="3.9640"
                        z3="-1.4904"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.1164"
                        y3="-2.3463"
                        z3="1.3194"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.1632"
                        y3="-1.0111"
                        z3="0.8939"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.9744"
                        y3="1.0382"
                        z3="-0.5262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 N 3 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2855999999998</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/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8,15,17H,7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,23,22,24,18,16,21,20,19,17,12,10,9,11,5,6,4,7,8,3,1,2/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1,21.1/rA:41SSOO1OO1O1O1NN2NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s7s8;s3;s12;s12;s12;s9;s3s4s9;s1s16;s5s6s16;s2s10;s11s20;s21;s22;s10s23;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s9;s18;s18;s5;s22;s23;s24;/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-5605.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=000131299.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131299</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 4 5 5 6 7 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 20 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 18 20 12 17 17 19 38 19 11 11 16 17 35 20 24 21 13 14 15 25 26 27 28 29 30 31 32 33 18 19 34 36 37 21 22 23 39 24 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">2.0543 1.8238 1.7836 1.4282 1.3683 1.2266 1.3545 0.9809 1.225 1.2539 1.2539 1.4448 1.379 1.0155 1.352 1.3518 1.4218 1.5279 1.5271 1.528 1.0959 1.0926 1.0966 1.0962 1.096 1.0949 1.0929 1.0962 1.0967 1.5306 1.5198 1.0973 1.096 1.0952 1.3855 1.3905 1.3906 1.0871 1.3856 1.0839 1.0849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">2 1 12 19 16 16 17 20 7 7 8 3 3 3 13 13 14 12 12 12 25 25 26 12 12 12 28 28 29 12 12 12 31 31 32 9 9 9 18 18 19 3 3 4 1 1 1 16 16 36 5 5 6 2 2 10 11 11 20 21 21 23 22 22 24 10 10 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 3 5 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">18 20 17 38 17 35 35 24 8 21 21 13 14 15 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 19 34 19 34 34 4 9 9 16 36 37 36 37 37 6 16 16 10 21 21 20 22 22 23 39 39 24 40 40 23 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">101.3361 101.9225 115.9969 111.9614 123.7128 118.2539 118.0084 116.371 122.1759 118.9078 118.9163 108.5595 107.5267 108.5516 110.5991 110.8913 110.6052 110.8869 114.7503 110.3632 107.0751 107.7492 105.6562 110.7344 110.7526 111.8857 106.3963 108.4305 108.4463 114.5988 111.0117 110.3748 107.1953 105.5104 107.7899 111.9762 111.9208 107.3429 112.367 107.7332 105.0366 124.4358 109.8236 125.7405 113.7564 106.0447 109.8362 108.9664 111.3057 106.5427 122.9486 113.2857 123.7615 114.5114 121.4516 124.037 123.1364 118.9526 117.9109 119.7337 121.0002 119.2661 117.9054 121.0157 121.0789 124.0419 115.1755 120.7826</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">18 2 2 2 1 1 17 17 17 12 12 38 38 17 17 17 35 35 35 16 16 35 35 24 24 20 20 7 7 8 8 3 3 3 14 14 14 15 15 15 3 3 3 13 13 13 15 15 15 3 3 3 13 13 13 14 14 14 9 9 9 19 19 19 34 34 34 9 9 18 18 34 34 2 2 10 10 11 11 20 20 21 21 39 39 22 22 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 2 2 3 3 3 3 3 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">2 18 18 18 20 20 12 12 12 17 17 19 19 16 16 16 16 16 16 17 17 17 17 20 20 24 24 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">20 16 36 37 10 21 13 14 15 4 9 6 16 18 19 34 18 19 34 3 4 3 4 2 21 23 41 20 22 20 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 36 37 1 36 37 1 36 37 5 6 5 6 5 6 11 22 11 22 23 39 23 39 24 40 24 40 10 41 10 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-89.9955 -80.0016 160.2576 45.5049 -60.0504 120.0009 -60.6311 179.6841 59.9963 0.0061 -179.9915 0.2889 179.5674 118.0306 -114.7602 -0.0112 -63.8226 63.3867 178.1357 -179.9932 0.0092 1.8557 -178.1419 -179.9645 -0.0173 0.0193 -179.9799 -89.9768 90.0334 89.9912 -89.9986 -46.2008 75.2649 -165.5205 71.5458 -166.9884 -47.7739 -165.3694 -43.9036 75.3109 58.8147 -58.974 179.9039 -59.563 -177.3517 61.5262 177.1863 59.3977 -61.7244 -77.2029 44.4076 163.8657 41.9704 163.5809 -76.961 165.0517 -73.3378 46.1203 67.2512 -174.6772 -57.471 -59.7179 58.3537 175.5599 -174.9398 -56.8681 60.338 -5.047 174.2247 121.9517 -58.7765 -121.203 58.0688 -0.0331 179.9568 -179.9767 0.0132 179.9805 -0.0114 -0.0098 179.9982 0.0116 179.9926 -179.9964 -0.0153 -0.0169 179.9822 -179.9979 0.0011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 17391 NPrTT= 87289 LenC2= 14586 LenP2D= 43781.</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= 290 RedAO= T EigKep= 1.47D-03 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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 39 out of a maximum of 208</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="117">0.00071 0.00215 0.00294 0.00331 0.00391 0.00437 0.00469 0.00865 0.01429 0.01548 0.01647 0.01868 0.02135 0.02213 0.02237 0.02245 0.02283 0.02309 0.02341 0.02578 0.03454 0.03812 0.03977 0.04255 0.04465 0.04988 0.05134 0.05488 0.05532 0.05591 0.05619 0.05691 0.05715 0.05753 0.06087 0.06310 0.06646 0.07384 0.08118 0.10669 0.11997 0.13748 0.14777 0.15220 0.15612 0.15947 0.15956 0.15985 0.15997 0.16002 0.16003 0.16010 0.16013 0.16045 0.16106 0.16240 0.16487 0.17173 0.17736 0.18595 0.21024 0.21855 0.22149 0.22461 0.23468 0.23526 0.24494 0.24780 0.24970 0.25061 0.25209 0.25604 0.25719 0.26373 0.26895 0.27959 0.29120 0.29660 0.29963 0.30451 0.31290 0.33196 0.33921 0.34066 0.34072 0.34095 0.34109 0.34146 0.34184 0.34255 0.34293 0.34463 0.34667 0.35131 0.35330 0.35502 0.35642 0.36363 0.40042 0.41138 0.43467 0.44535 0.45173 0.45925 0.46986 0.48337 0.50490 0.51147 0.52912 0.53456 0.54127 0.54677 0.57721 0.77573 0.82620 0.90385 0.93753</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.63602178D-07.</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">0.00172931 0.00000237 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000190 0.00000171 0.00000171</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">4.31256 3.58617 3.48724 2.88475 2.62987 2.38578 2.63481 1.88188 2.36129 2.43285 2.43966 2.74397 2.61985 1.92661 2.56044 2.57168 2.80135 2.91209 2.90685 2.91371 2.08592 2.08077 2.08981 2.08527 2.08582 2.08771 2.08156 2.08749 2.08911 2.93279 2.89561 2.09925 2.08818 2.07851 2.68729 2.67019 2.66106 2.06737 2.67689 2.06606 2.06893 1.79017 1.76604 2.09943 1.90713 2.09960 2.10871 2.07461 2.08309 2.17897 2.05798 2.04535 1.91305 1.77416 1.90248 1.94727 1.96772 1.94880 1.93377 1.93634 1.90372 1.89820 1.89222 1.89875 1.92835 1.93150 1.91694 1.89472 1.89528 1.89629 1.93511 1.92818 1.91011 1.90361 1.89707 1.88890 1.99251 1.99186 1.84831 1.90806 1.84680 1.86495 2.21947 1.90000 2.16368 2.00718 1.79222 1.89191 1.92131 1.92047 1.92678 2.14324 1.97424 2.16560 2.05749 2.11186 2.10814 2.14315 2.04399 2.09582 2.06349 2.09061 2.12888 2.06648 2.11339 2.10322 2.14360 2.02352 2.11593 -1.59034 -1.41113 2.78531 0.74624 -1.20497 2.05023 -1.05192 -3.11423 1.10934 -0.03254 3.11799 0.00415 -3.12268 1.76529 -2.30570 -0.25928 -1.40141 0.81078 2.85720 -3.12126 0.02892 0.04496 -3.08805 -3.00190 0.02634 0.06219 -3.09676 -0.90488 2.21384 2.27947 -0.88500 -0.95559 1.15470 -3.03722 0.99572 3.10600 -1.08592 -3.07812 -0.96784 1.12343 1.06073 -1.03838 -3.13204 -0.97683 -3.07594 1.11358 3.08671 0.98761 -1.10605 -1.15938 0.95317 3.03130 0.96913 3.08168 -1.12338 -3.10553 -0.99298 1.08515 1.29645 -2.97308 -0.84569 -0.95854 1.05512 -3.10067 -2.96129 -0.94763 1.17976 -0.02754 3.12904 2.22780 -0.89880 -2.06435 1.09223 -0.24026 2.92487 3.01824 -0.09982 -3.03594 0.08460 0.08342 -3.07922 0.00043 3.12759 -3.11962 0.00754 -0.07560 3.08425 3.08034 -0.04300</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">-0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00012 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00010 0.00003 -0.00005 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">-0.00028 0.00015 0.00006 -0.00003 0.00006 -0.00005 0.00004 0.00000 -0.00004 -0.00006 -0.00003 -0.00005 0.00003 -0.00007 -0.00003 -0.00003 -0.00006 0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00008 -0.00010 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00009 -0.00020 0.00005 -0.00003 0.00006 0.00002 -0.00006 -0.00002 -0.00005 0.00002 0.00004 0.00005 0.00000 0.00004 -0.00002 0.00003 -0.00010 0.00013 -0.00002 0.00002 -0.00009 -0.00012 0.00009 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00009 0.00000 -0.00005 0.00002 -0.00006 -0.00002 0.00033 -0.00015 -0.00018 -0.00009 -0.00021 0.00030 0.00003 -0.00006 0.00003 -0.00024 0.00016 -0.00012 0.00007 0.00006 0.00008 -0.00001 0.00001 0.00000 0.00015 -0.00014 0.00002 -0.00010 0.00010 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00028 -0.00108 -0.00115 -0.00127 0.00077 0.00045 -0.00001 0.00000 0.00010 0.00071 0.00086 -0.00019 0.00023 -0.00246 -0.00243 -0.00226 -0.00312 -0.00309 -0.00292 0.00020 0.00034 0.00083 0.00097 -0.00022 0.00009 -0.00006 0.00002 0.00074 0.00081 0.00030 0.00037 0.00037 0.00033 0.00044 0.00039 0.00034 0.00045 0.00026 0.00022 0.00032 0.00048 0.00050 0.00052 0.00043 0.00046 0.00047 0.00048 0.00051 0.00052 0.00007 0.00016 0.00011 0.00018 0.00028 0.00023 0.00010 0.00019 0.00014 -0.00074 -0.00064 -0.00046 -0.00073 -0.00063 -0.00045 -0.00093 -0.00083 -0.00064 -0.00049 -0.00006 -0.00024 0.00018 -0.00038 0.00005 0.00035 0.00028 0.00001 -0.00006 -0.00006 -0.00002 0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00007 0.00001 -0.00007</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">-0.00031 0.00028 0.00006 -0.00007 0.00006 -0.00007 0.00004 0.00002 0.00001 -0.00003 -0.00002 -0.00016 0.00006 -0.00003 -0.00006 -0.00001 -0.00001 -0.00001 0.00007 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00011 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00019 -0.00023 0.00002 -0.00005 0.00010 0.00008 -0.00020 0.00000 -0.00006 0.00001 0.00008 0.00007 0.00003 0.00001 -0.00003 0.00003 -0.00011 0.00012 -0.00006 -0.00001 -0.00005 -0.00004 0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00012 -0.00002 -0.00001 0.00002 -0.00012 0.00000 0.00022 -0.00006 -0.00028 -0.00008 -0.00021 0.00040 0.00002 -0.00008 0.00006 -0.00020 0.00015 -0.00022 0.00009 0.00004 0.00016 -0.00005 0.00001 0.00003 0.00026 -0.00029 0.00004 -0.00018 0.00017 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00101 -0.00086 -0.00096 -0.00112 0.00039 0.00022 0.00024 0.00023 0.00033 0.00105 0.00090 -0.00029 0.00029 -0.00120 -0.00117 -0.00088 -0.00194 -0.00191 -0.00163 0.00071 0.00057 0.00143 0.00129 -0.00024 -0.00010 -0.00024 0.00012 -0.00025 -0.00034 -0.00081 -0.00090 -0.00014 -0.00017 -0.00016 -0.00008 -0.00010 -0.00010 -0.00023 -0.00025 -0.00025 0.00055 0.00056 0.00055 0.00047 0.00048 0.00047 0.00054 0.00055 0.00054 -0.00014 -0.00004 -0.00005 -0.00002 0.00008 0.00007 -0.00013 -0.00003 -0.00004 -0.00080 -0.00068 -0.00040 -0.00083 -0.00071 -0.00043 -0.00116 -0.00103 -0.00075 -0.00043 0.00016 -0.00025 0.00034 -0.00032 0.00027 0.00047 0.00056 0.00028 0.00037 -0.00022 -0.00013 -0.00031 -0.00022 0.00000 0.00000 -0.00010 -0.00009 0.00029 -0.00009 0.00028 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">4.31224 3.58645 3.48731 2.88468 2.62993 2.38572 2.63485 1.88189 2.36130 2.43281 2.43964 2.74382 2.61990 1.92658 2.56038 2.57167 2.80134 2.91208 2.90692 2.91373 2.08595 2.08075 2.08981 2.08526 2.08582 2.08771 2.08157 2.08750 2.08910 2.93284 2.89550 2.09925 2.08816 2.07851 2.68727 2.67021 2.66107 2.06737 2.67692 2.06606 2.06893 1.78998 1.76581 2.09945 1.90708 2.09970 2.10879 2.07441 2.08309 2.17891 2.05799 2.04543 1.91311 1.77420 1.90250 1.94724 1.96775 1.94870 1.93389 1.93628 1.90372 1.89815 1.89218 1.89879 1.92837 1.93148 1.91695 1.89470 1.89527 1.89630 1.93523 1.92816 1.91009 1.90364 1.89695 1.88890 1.99273 1.99181 1.84803 1.90798 1.84659 1.86535 2.21949 1.89992 2.16374 2.00698 1.79237 1.89169 1.92140 1.92051 1.92693 2.14319 1.97425 2.16563 2.05775 2.11157 2.10818 2.14297 2.04416 2.09583 2.06347 2.09061 2.12891 2.06650 2.11340 2.10320 2.14360 2.02353 2.11593 -1.58933 -1.41199 2.78435 0.74511 -1.20459 2.05045 -1.05168 -3.11400 1.10967 -0.03149 3.11889 0.00386 -3.12239 1.76409 -2.30687 -0.26017 -1.40336 0.80887 2.85557 -3.12055 0.02949 0.04639 -3.08676 -3.00213 0.02624 0.06195 -3.09664 -0.90512 2.21350 2.27867 -0.88589 -0.95573 1.15453 -3.03738 0.99563 3.10590 -1.08602 -3.07835 -0.96809 1.12318 1.06127 -1.03781 -3.13149 -0.97637 -3.07546 1.11405 3.08725 0.98816 -1.10551 -1.15951 0.95313 3.03125 0.96911 3.08176 -1.12332 -3.10566 -0.99301 1.08510 1.29564 -2.97375 -0.84608 -0.95938 1.05441 -3.10110 -2.96245 -0.94866 1.17901 -0.02797 3.12919 2.22756 -0.89846 -2.06467 1.09249 -0.23979 2.92542 3.01852 -0.09944 -3.03617 0.08447 0.08311 -3.07944 0.00042 3.12760 -3.11972 0.00745 -0.07531 3.08416 3.08062 -0.04310</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">0.000123 0.000020 0.006305 0.001729</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">-2.307996e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 4 5 5 6 7 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 20 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 18 20 12 17 17 19 38 19 11 11 16 17 35 20 24 21 13 14 15 25 26 27 28 29 30 31 32 33 18 19 34 36 37 21 22 23 39 24 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">2.2821 1.8977 1.8454 1.5265 1.3917 1.2625 1.3943 0.9958 1.2495 1.2874 1.291 1.452 1.3864 1.0195 1.3549 1.3609 1.4824 1.541 1.5382 1.5419 1.1038 1.1011 1.1059 1.1035 1.1038 1.1048 1.1015 1.1047 1.1055 1.552 1.5323 1.1109 1.105 1.0999 1.4221 1.413 1.4082 1.094 1.4166 1.0933 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">2 1 12 19 16 16 17 20 7 7 8 3 3 3 13 13 14 12 12 12 25 25 26 12 12 12 28 28 29 12 12 12 31 31 32 9 9 9 18 18 19 3 3 4 1 1 1 16 16 36 5 5 6 2 2 10 11 11 20 21 21 23 22 22 24 10 10 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 3 5 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">18 20 17 38 17 35 35 24 8 21 21 13 14 15 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 19 34 19 34 34 4 9 9 16 36 37 36 37 37 6 16 16 10 21 21 20 22 22 23 39 39 24 40 40 23 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">102.5692 101.1869 120.2884 109.2705 120.2981 120.8201 118.8664 119.3523 124.846 117.9137 117.1901 109.6095 101.652 109.0042 111.5706 112.742 111.6583 110.7968 110.9443 109.0754 108.7586 108.4162 108.7905 110.4865 110.6667 109.8328 108.5593 108.5914 108.6493 110.8736 110.4767 109.441 109.069 108.6942 108.2258 114.1627 114.1254 105.9002 109.3237 105.814 106.8538 127.1664 108.8618 123.9698 115.003 102.6867 108.3983 110.0831 110.0349 110.3961 122.7988 113.1155 124.0798 117.8855 121.0007 120.7874 122.7934 117.1121 120.0814 118.2295 119.7834 121.9756 118.4008 121.0884 120.5055 122.819 115.9392 121.2341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">18 2 2 2 1 1 17 17 17 12 12 38 38 17 17 17 35 35 35 16 16 35 35 24 24 20 20 7 7 8 8 3 3 3 14 14 14 15 15 15 3 3 3 13 13 13 15 15 15 3 3 3 13 13 13 14 14 14 9 9 9 19 19 19 34 34 34 9 9 18 18 34 34 2 2 10 10 11 11 20 20 21 21 39 39 22 22 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 2 2 3 3 3 3 3 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">2 18 18 18 20 20 12 12 12 17 17 19 19 16 16 16 16 16 16 17 17 17 17 20 20 24 24 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">20 16 36 37 10 21 13 14 15 4 9 6 16 18 19 34 18 19 34 3 4 3 4 2 21 23 41 20 22 20 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 36 37 1 36 37 1 36 37 5 6 5 6 5 6 11 22 11 22 23 39 23 39 24 40 24 40 10 41 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-91.12 -80.8516 159.5867 42.7563 -69.04 117.4696 -60.2707 -178.4325 63.5603 -1.8645 178.6475 0.2376 -178.9163 101.1438 -132.107 -14.8557 -80.295 46.4542 163.7054 -178.8349 1.657 2.576 -176.932 -171.9959 1.5091 3.5632 -177.4314 -51.8457 126.8435 130.6042 -50.7066 -54.7513 66.1592 -174.0199 57.0503 177.9608 -62.2184 -176.3634 -55.4529 64.3679 60.7751 -59.4947 -179.4527 -55.9685 -176.2383 63.8037 176.8557 56.5859 -63.372 -66.4274 54.6126 173.6806 55.5269 176.567 -64.3651 -177.9337 -56.8936 62.1743 74.2809 -170.3448 -48.4543 -54.9204 60.4539 -177.6556 -169.6694 -54.2951 67.5954 -1.578 179.2806 127.6437 -51.4976 -118.2787 62.58 -13.7658 167.5826 172.9327 -5.719 -173.9467 4.8471 4.7799 -176.4263 0.0245 179.1979 -178.7413 0.432 -4.3313 176.7147 176.4903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.1848"
                                 y3="2.5864"
                                 z3="-0.5361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.3545"
                                 y3="0.7206"
                                 z3="-1.3787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.4763"
                                 y3="-1.0847"
                                 z3="-0.6709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.9270"
                                 y3="-0.2159"
                                 z3="1.4069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.4918"
                                 y3="3.1387"
                                 z3="-1.1263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.8734"
                                 y3="4.4359"
                                 z3="0.6272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.9770"
                                 y3="-1.5386"
                                 z3="1.3994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.3898"
                                 y3="-2.7412"
                                 z3="-0.3902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.5998"
                                 y3="0.9123"
                                 z3="-0.1254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.9494"
                                 y3="0.8553"
                                 z3="-0.8702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.6819"
                                 y3="-1.8115"
                                 z3="0.3989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2644"
                                 y3="-2.2338"
                                 z3="-0.3576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.6477"
                                 y3="-2.9308"
                                 z3="0.8542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2408"
                                 y3="-3.1538"
                                 z3="-1.5762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.6911"
                                 y3="-1.7773"
                                 z3="-0.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.3046"
                                 y3="2.0792"
                                 z3="0.6737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.3851"
                                 y3="-0.1345"
                                 z3="0.3095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.1942"
                                 y3="2.2196"
                                 z3="0.9506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.9032"
                                 y3="3.3421"
                                 z3="0.0765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.8495"
                                 y3="0.1092"
                                 z3="-0.6221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.8506"
                                 y3="-1.0408"
                                 z3="0.1507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.0580"
                                 y3="-1.4515"
                                 z3="0.7048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.2112"
                                 y3="-0.7101"
                                 z3="0.4722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.1045"
                                 y3="0.4252"
                                 z3="-0.3150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.5620"
                                 y3="-3.0263"
                                 z3="0.7394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.8266"
                                 y3="-2.4313"
                                 z3="1.8093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.0621"
                                 y3="-3.9399"
                                 z3="0.9658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.2129"
                                 y3="-3.4426"
                                 z3="-1.8246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.6396"
                                 y3="-2.6401"
                                 z3="-2.4584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.8260"
                                 y3="-4.0644"
                                 z3="-1.4115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.8274"
                                 y3="-1.3345"
                                 z3="0.9338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.0311"
                                 y3="-1.0386"
                                 z3="-0.7911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.3806"
                                 y3="-2.6293"
                                 z3="-0.0936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.8122"
                                 y3="1.9521"
                                 z3="1.6382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.2313"
                                 y3="0.8713"
                                 z3="-1.0708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.3527"
                                 y3="3.0606"
                                 z3="1.6353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.5913"
                                 y3="1.3304"
                                 z3="1.4517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.8771"
                                 y3="3.9640"
                                 z3="-1.4904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.1164"
                                 y3="-2.3463"
                                 z3="1.3194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.1632"
                                 y3="-1.0111"
                                 z3="0.8939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.9744"
                                 y3="1.0382"
                                 z3="-0.5262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 3 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8,15,17H,7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,23,22,24,18,16,21,20,19,17,12,10,9,11,5,6,4,7,8,3,1,2/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1,21.1/rA:41SSOO1OO1O1O1NN2NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s7s8;s3;s12;s12;s12;s9;s3s4s9;s1s16;s5s6s16;s2s10;s11s20;s21;s22;s10s23;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s9;s18;s18;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2596601 0.1619099 0.1121879</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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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                             rows="290">0.74113 1.22721 0.97925 1.00670 1.08663 0.91429 1.80716 1.79085 1.79674 0.20910 0.21187 0.21069 0.81674 0.60112 0.68389 0.80892 0.50304 0.48879 0.74110 1.22725 0.97882 1.00653 1.08063 0.92475 1.79940 1.79226 1.80434 0.21022 0.21070 0.20976 0.71884 0.63195 0.77683 0.54883 0.44425 0.78094 1.13224 0.85941 0.93912 0.88725 1.23546 1.05335 1.18747 0.41772 0.21432 0.36435 1.13243 0.85926 0.96679 0.84305 1.10551 1.25001 1.06546 0.36982 0.43129 0.26054 1.13229 0.85943 0.95399 0.85952 1.19512 1.18547 1.09664 0.42295 0.38085 0.29739 1.13249 0.85919 0.97532 0.83930 1.09060 1.10657 1.19972 0.38748 0.23239 0.39314 1.13272 0.85880 0.99125 0.92266 1.12219 1.21226 0.96922 0.32388 0.38877 0.23441 1.13273 0.85879 0.99388 0.91486 1.24679 0.97132 1.08236 0.39917 0.25075 0.29823 1.15903 0.83124 0.81526 0.70086 1.13733 0.99676 1.01798 0.35441 0.15913 0.19005 1.15981 0.83020 0.89764 0.74627 0.92493 1.05606 0.93542 -0.16738 0.25266 0.25548 1.15951 0.83055 0.89051 0.62956 1.01336 0.98914 0.96944 0.19943 0.19457 0.14269 1.17445 0.81402 0.75475 0.39524 0.84566 0.76496 0.91218 -0.00429 -0.01263 -0.01185 1.17418 0.81426 0.72400 0.69891 0.92130 0.91453 0.90447 0.21943 0.20434 0.18847 1.17421 0.81423 0.72733 0.69595 0.93624 0.90619 0.88811 0.23594 0.19332 0.16586 1.17420 0.81427 0.72535 0.69223 0.86543 0.92351 0.94803 0.14306 0.21837 0.25831 1.17426 0.81407 0.73416 0.55044 0.89820 0.81015 0.92984 0.04580 -0.00714 0.21403 1.17441 0.81428 0.79962 0.10451 0.82680 0.83956 0.84597 0.09882 0.05461 0.11465 1.17426 0.81411 0.71573 0.79638 0.85331 0.97525 0.85363 0.11851 0.35320 0.11730 1.17459 0.81392 0.81095 0.19992 0.75878 0.91387 0.78907 0.15323 0.11269 0.08861 1.17432 0.81397 0.74656 0.64429 0.88774 0.87890 0.83672 0.07404 0.22898 0.20521 1.17422 0.81391 0.76933 0.26020 0.85900 0.89255 0.88917 -0.10151 -0.07999 0.03824 1.17437 0.81406 0.76336 0.49313 0.91119 0.90194 0.81695 -0.02360 0.18875 0.19961 1.17435 0.81412 0.75883 0.49544 0.94424 0.87650 0.82092 0.08786 0.01635 0.15354 1.17440 0.81410 0.77448 0.48647 0.91275 0.89184 0.79840 0.14889 0.16836 0.18288 0.51106 0.24634 0.51066 0.21388 0.51462 0.27763 0.51233 0.25294 0.51329 0.26285 0.51291 0.27551 0.51047 0.21028 0.51294 0.26546 0.51456 0.27244 0.50524 0.19015 0.49018 0.16621 0.50680 0.17932 0.50672 0.16918 0.47574 0.13505 0.51280 0.21205 0.51447 0.22842 0.51883 0.21436</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.9219 -1.0984 0.0453</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.1399 -160.5026 -158.8143</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2782 18.0422 -6.0486</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.3457 -13.0170 -11.3287 -8.2782 18.0422 -6.0486</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">160.3482 -100.4663 37.1388 -28.6110 -54.3271 20.8730 -7.6274 -6.0840 -11.3924 13.7326</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6272.4351 -4545.9815 -884.0110 -358.1892 273.5001 -169.5299 -174.1189 67.1936 38.9389 -1785.9261 -1421.9726 -814.8329 -98.8988 182.7151 -118.7145</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.192747"
                                 y3="2.82037"
                                 z3="-0.35974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.515191"
                                 y3="0.851748"
                                 z3="-1.468148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.624907"
                                 y3="-0.995199"
                                 z3="-0.639622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.823039"
                                 y3="-0.065029"
                                 z3="1.539615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.501249"
                                 y3="3.428103"
                                 z3="-1.333467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.75213"
                                 y3="4.695276"
                                 z3="0.462625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.69033"
                                 y3="-0.98537"
                                 z3="1.059803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.469754"
                                 y3="-2.955274"
                                 z3="0.202244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.829804"
                                 y3="1.082035"
                                 z3="-0.240724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.164992"
                                 y3="0.795754"
                                 z3="-0.72284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.590019"
                                 y3="-1.700047"
                                 z3="0.479101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.269004"
                                 y3="-2.331824"
                                 z3="-0.28058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.43211"
                                 y3="-3.033777"
                                 z3="0.80643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.197113"
                                 y3="-3.081563"
                                 z3="-1.621813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.727048"
                                 y3="-2.085342"
                                 z3="0.15613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.512649"
                                 y3="2.248362"
                                 z3="0.563974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.461127"
                                 y3="-0.011698"
                                 z3="0.331275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.02773"
                                 y3="2.329164"
                                 z3="1.00792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.924555"
                                 y3="3.57966"
                                 z3="-0.07312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.973969"
                                 y3="0.168677"
                                 z3="-0.56772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.883802"
                                 y3="-1.05498"
                                 z3="0.151145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.057017"
                                 y3="-1.694727"
                                 z3="0.610356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.289211"
                                 y3="-1.038464"
                                 z3="0.426078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.289814"
                                 y3="0.227856"
                                 z3="-0.208785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.38061"
                                 y3="-3.135918"
                                 z3="0.486525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.461491"
                                 y3="-2.46945"
                                 z3="1.75146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.843531"
                                 y3="-4.045065"
                                 z3="0.982493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.147981"
                                 y3="-3.198067"
                                 z3="-1.943384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.745761"
                                 y3="-2.531199"
                                 z3="-2.405645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.646205"
                                 y3="-4.085238"
                                 z3="-1.514717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.763619"
                                 y3="-1.516103"
                                 z3="1.098449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.275061"
                                 y3="-1.527418"
                                 z3="-0.624039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.234584"
                                 y3="-3.055593"
                                 z3="0.30835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.102868"
                                 y3="2.142558"
                                 z3="1.499115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.613539"
                                 y3="1.060156"
                                 z3="-1.2368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.102741"
                                 y3="3.1365"
                                 z3="1.751051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.292621"
                                 y3="1.364964"
                                 z3="1.42919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.729904"
                                 y3="4.325241"
                                 z3="-1.700307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.986477"
                                 y3="-2.664714"
                                 z3="1.11135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.22429"
                                 y3="-1.484836"
                                 z3="0.774946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.213944"
                                 y3="0.802671"
                                 z3="-0.328075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 3 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8,15,17H,7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,23,22,24,18,16,21,20,19,17,12,10,9,11,5,6,4,7,8,3,1,2/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1,21.1/rA:41SSOO1OO1O1O1NN2NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s7s8;s3;s12;s12;s12;s9;s3s4s9;s1s16;s5s6s16;s2s10;s11s20;s21;s22;s10s23;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s9;s18;s18;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.282107 0.000000 5.404755 4.608479 0.000000 5.297133 5.357925 2.377719 0.000000 3.868216 4.773630 4.479098 4.534327 0.000000 3.586623 5.401480 5.861586 4.996725 2.322251 0.000000 4.092820 3.232016 3.725444 3.663469 5.949173 6.212244 0.000000 5.809529 4.157606 4.617021 5.345106 7.672990 8.305375 2.285483 0.000000 3.488809 3.570518 2.259692 2.339205 2.673754 3.681880 3.509503 5.232894 0.000000 3.614575 2.753192 7.022618 7.395420 7.193115 7.184980 4.292260 4.710658 6.020962 0.000000 4.614721 3.210768 4.417459 4.824215 6.806012 7.215981 1.287407 1.291011 4.466914 3.782086 0.000000 6.816054 5.868046 1.526545 2.941149 5.905488 7.227268 4.391570 4.803919 3.705040 8.077229 4.958463 0.000000 6.983594 5.987671 2.506799 3.082832 6.807338 7.766521 3.742968 3.949146 4.289431 7.779829 4.250118 1.541013 0.000000 7.463010 6.140061 2.375928 4.385663 6.553101 8.179981 5.166943 5.012263 4.594833 8.369130 5.407315 1.538240 2.546346 0.000000 7.705590 7.087336 2.498126 3.101765 6.129532 7.410861 5.601299 6.257737 4.310893 9.388381 6.337042 1.541870 2.566936 2.548381 0.000000 2.915409 3.904852 3.634068 2.832097 2.443236 2.460693 3.944107 6.008611 1.452049 6.000131 5.022318 4.977566 5.367047 6.001932 5.411071 0.000000 4.674281 4.449108 1.391668 1.262502 3.821676 4.761884 3.377938 4.912547 1.386363 6.757854 4.391372 2.531801 3.059343 3.712183 3.076536 2.462038 0.000000 1.897720 3.270210 4.528920 3.718685 3.578834 2.978152 3.391819 5.551294 2.522284 4.788089 4.373934 5.821589 5.880713 6.799739 6.503615 1.551967 3.443676 0.000000 3.221218 4.606459 4.662698 4.085578 1.394280 1.249541 5.381509 7.369025 2.505034 6.727173 6.366513 6.065989 6.690947 6.956274 6.324458 1.532290 3.653669 2.516015 0.000000 3.201169 1.845370 5.719019 6.172583 6.417807 6.624781 3.032434 3.551700 4.900754 1.354926 2.550153 6.731245 6.431928 7.053894 8.056688 5.073023 5.511895 4.020018 5.989572 0.000000 4.258991 2.851458 5.565497 5.956164 7.162463 7.392856 2.375252 2.369232 5.190229 2.414646 1.482411 6.298709 5.709988 6.650409 7.680281 5.514642 5.448774 4.545713 6.682101 1.422052 0.000000 5.434264 4.155188 6.833731 7.131241 8.545916 8.637138 3.469837 2.906796 6.564252 2.826936 2.470493 7.407444 6.628746 7.715457 8.804470 6.824315 6.737705 5.747600 8.004093 2.456243 1.413005 0.000000 5.682351 4.626469 7.985665 8.245977 9.150818 9.080616 4.642643 4.279312 7.457984 2.438900 3.758261 8.684191 7.984031 8.965813 10.074437 7.555629 7.818629 6.320547 8.579900 2.793773 2.421126 1.408170 0.000000 4.850760 4.027781 8.020243 8.304280 8.497480 8.366458 4.923057 4.989401 7.170747 1.360877 4.228296 8.933671 8.443757 9.218288 10.286962 7.138144 7.773425 5.845694 7.956137 2.344243 2.750293 2.426336 1.416550 0.000000 6.543371 5.301688 2.720140 3.552458 6.903230 7.840039 3.040115 2.870196 4.303696 6.904659 3.299457 2.191129 1.103823 2.783474 3.522999 5.386456 3.309437 5.654137 6.760775 5.567238 4.756889 5.626735 6.992101 7.502866 0.000000 6.767039 6.100018 2.813787 2.440663 6.655786 7.314204 3.551740 4.253326 4.120785 7.790635 4.315739 2.190938 1.101095 3.506394 2.797386 4.956629 2.838568 5.431642 6.341066 6.471671 5.756204 6.662826 7.992355 8.438053 1.792357 0.000000 8.076344 6.998777 3.461320 4.018891 7.831288 8.823547 4.675028 4.516732 5.367593 8.686834 5.040722 2.170616 1.105878 2.799244 2.840955 6.446210 4.103458 6.968513 7.752113 7.348611 6.514146 7.299324 8.688541 9.264357 1.792392 1.794388 0.000000 7.063283 5.481394 2.603820 4.733171 6.663552 8.261382 4.687341 4.213154 4.617311 7.569277 4.699483 2.184487 2.769332 1.103475 3.506808 6.029434 3.927477 6.614827 7.034585 6.281861 5.856510 6.876308 8.098769 8.370578 2.548956 3.779027 3.124412 0.000000 7.563986 6.324622 2.595081 4.743257 6.181558 8.026424 5.837621 5.846582 4.627444 8.745311 6.122346 2.186995 3.506522 1.103770 2.779282 6.053894 3.935594 7.007090 6.789702 7.471417 7.257238 8.407097 9.585282 9.699495 3.784742 4.351401 3.819070 1.792010 0.000000 8.510985 7.142549 3.370042 5.115529 7.602242 9.197545 5.919703 5.513421 5.623441 9.244780 6.089540 2.177117 2.822645 1.104770 2.821266 6.999108 4.626643 7.784705 7.987049 7.925863 7.389084 8.340870 9.638007 10.008031 3.168454 3.831741 2.623349 1.793183 1.794074 0.000000 7.510633 7.184538 2.804697 2.462944 5.956316 6.932140 5.479848 6.459825 4.141373 9.401163 6.386403 2.191118 2.797239 3.507768 1.101515 5.002566 2.855391 6.101059 5.949761 8.092272 7.719654 8.835935 10.086605 10.286971 3.800395 2.575867 3.177394 4.350093 3.787497 3.831150 0.000000 7.797799 7.244341 2.703113 3.582233 5.723156 7.232828 6.222140 6.943634 4.338891 9.722217 6.955289 2.188447 3.521041 2.780070 1.104654 5.461102 3.335905 6.713494 6.132834 8.421782 8.209211 9.414850 10.627590 10.717743 4.357450 3.800868 3.851211 3.782905 2.553519 3.160526 1.796849 0.000000 8.734064 7.998920 3.457498 4.034233 7.225303 8.498663 6.321006 6.705929 5.386463 10.210204 6.960019 2.175819 2.846475 2.806688 1.105510 6.484604 4.117996 7.523054 7.424850 8.862492 8.362737 9.395585 10.716013 11.036822 3.858927 3.180594 2.674071 3.823313 3.139643 2.628059 1.793348 1.790616 0.000000 3.843937 4.853987 3.833046 2.322440 3.136057 2.777354 4.216501 6.358726 2.055799 6.785060 5.426182 4.954522 5.232845 6.182961 5.154131 1.110873 2.476493 2.140629 2.137517 5.826000 6.075207 7.311554 8.118690 7.825264 5.423035 4.632807 6.253172 6.354141 6.307951 7.088760 4.541578 5.295217 6.184363 0.000000 3.426781 3.144186 2.367270 3.230699 2.530721 4.015140 3.842704 5.263195 1.019518 5.807365 4.563531 3.893642 4.648133 4.450818 4.639866 2.159815 2.079936 3.027200 2.792630 4.720978 5.160064 6.569366 7.403872 7.028928 4.542152 4.701791 5.701002 4.349408 4.337095 5.539319 4.691855 4.525236 5.695511 2.982661 0.000000 2.396558 4.192654 5.497847 4.342198 4.047227 2.744153 4.220532 6.432514 3.452930 5.301048 5.217474 6.737860 6.737218 7.805739 7.289600 2.192584 4.301201 1.105015 2.762955 4.735886 5.278494 6.346513 6.788618 6.261541 6.568302 6.164573 7.800389 7.670810 8.013233 8.767745 6.764175 7.504262 8.301232 2.432304 4.022944 0.000000 2.475622 3.186320 4.285128 3.429929 4.437852 4.025697 2.412195 4.642790 2.715392 4.466597 3.461242 5.410613 5.211614 6.423275 6.222730 2.188148 3.268600 1.099898 3.475297 3.550827 3.768785 4.919641 5.634590 5.380326 4.893492 4.731989 6.269242 6.176734 6.796659 7.340685 5.828851 6.601569 7.165725 2.519506 3.291483 1.810522 0.000000 4.410096 5.489980 5.426155 5.457127 0.995847 2.402340 6.893387 8.617583 3.668643 7.807196 7.727590 6.828087 7.779946 7.421940 6.966385 3.304861 4.796729 4.315154 1.962705 7.148003 7.993018 9.361702 9.879121 9.128476 7.891244 7.625914 8.790469 7.549694 6.967082 8.462282 6.788986 6.472233 8.048903 3.923465 3.481651 4.620482 5.262380 0.000000 6.328916 5.012640 7.040141 7.301458 9.229850 9.355315 3.699654 2.691616 7.049494 3.920581 2.659574 7.395288 6.436416 7.697266 8.784853 7.394479 7.015597 6.408071 8.679601 3.445656 2.174656 1.094004 2.193491 3.436335 5.423842 6.482604 6.969289 6.873677 8.495563 8.195850 8.825172 9.491107 9.264209 7.767905 7.123808 7.010471 5.475755 10.093297 0.000000 6.718536 5.715479 8.974911 9.189926 10.233152 10.095276 5.563751 5.009570 8.514038 3.418356 4.648689 9.589273 8.793946 9.851742 10.985233 8.593107 8.820626 7.327252 9.631823 3.886057 3.425312 2.183625 1.093312 2.185013 7.787411 8.795785 9.424608 8.967686 10.517269 10.460943 10.992715 11.584215 11.575439 9.111748 8.482669 7.731939 6.613175 10.957256 2.552075 0.000000 5.411518 4.835333 9.025224 9.268669 9.157417 8.901456 5.969389 6.075419 8.049072 2.086645 5.319381 9.987672 9.526788 10.262992 11.326093 7.911132 8.738122 6.563044 8.603013 3.310108 3.843223 3.430741 2.194004 1.094832 8.593794 9.502336 10.356446 9.409405 10.706386 11.068980 11.310109 11.726642 12.097935 8.619934 7.884260 6.864133 6.202113 9.709991 4.365353 2.539577 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2379080 0.1583523 0.1059688</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= 275 275 276 277 277 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 17391 NPrTT= 87289 LenC2= 14429 LenP2D= 43041.</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= 290 RedAO= T EigKep= 1.81D-03 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41.</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">-1914.97910982244</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1913.74246039163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.236649430801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1912.74671298503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.995747406606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1913.40587401513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.659161030103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.35375110358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.947877088443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.21589846859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.137852634989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.40427699459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188378526004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.60500647514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200729480553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.61036344979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005356974646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65392280639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043559356600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65787500711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003952200722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65823814185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000363134739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65827073115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032589299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65845818171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187450559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65843911298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019068733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65845881103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019698055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65845946672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000655687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65845980190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65845982921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65845983107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65845983144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.65845983148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1915.65845983</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.910517087529e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.620896581409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.240399415842e+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=902826042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274992 IEndB=      274992 NGot=  2818572288 MDV=  1928067187</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1928067187 LenY=  1927982646</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=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.93641380e+00 -4.32126096e-01 1.78077674e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">16 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008425779 0.067754353 0.008766721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017559885 -0.056549809 -0.043881576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023236143 0.018746007 -0.029440096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014947157 0.011240240 0.046726486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007224667 -0.016635943 -0.022235027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003193787 0.036628742 0.019795010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020152313 0.019672076 0.042718903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001447182 -0.033329727 -0.035442009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001679716 -0.004161057 -0.003192162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003431724 -0.005101922 0.003604300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011075237 -0.003429325 -0.002040948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023767370 -0.027944551 0.019487445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003407306 -0.016517803 0.009854910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006952226 0.005000870 -0.008230843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019299329 -0.004255009 0.000979939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006378408 -0.014114905 -0.002101904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019471041 0.016649400 -0.022338302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008289364 0.004942123 0.021806534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007324774 -0.015123264 0.003181308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003098408 0.018736571 -0.010562719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024402869 0.004289408 0.000294533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007035618 -0.018461679 0.012758436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004893810 -0.008958800 0.006853885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011317219 0.021206009 -0.010202327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006233560 -0.001656233 -0.002894707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002247056 0.006581171 0.000674019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001871240 -0.006912364 -0.002687986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006057727 -0.002337494 0.000554027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004158669 0.003294157 -0.004360938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003083842 -0.002600427 0.003505715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005244180 0.002433744 0.003767430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001616836 0.002697318 -0.006438502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003087759 -0.005919746 -0.003621406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002798911 -0.002970253 0.006510362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001849941 -0.002221432 -0.004174821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001702324 0.007177140 0.001186196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001361592 -0.006284209 -0.000170358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004000767 0.010739115 -0.002733284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002381319 -0.004909386 0.002992249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005342107 -0.001368391 0.002007821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006148523 0.003975283 -0.001276312</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067754353</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015744315</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">-1915.70848820399</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70851250014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024296143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70851100717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001492963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70851259760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001590424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70851269010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70851273846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70851274600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70851274620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70851274615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70851274612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-1915.70851275</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.908516034117e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.493476090257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.178379009180e+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=902826042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274992 IEndB=      274992 NGot=  2818572288 MDV=  1928067187</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1928067187 LenY=  1927982646</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=  42195 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="290">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="290">-88.127936 -88.120834 -18.828505 -18.827316 -18.824638 -18.783320 -18.777964 -18.734722 -14.236204 -14.047786 -14.024345 -10.050628 -10.036610 -10.014842 -10.010791 -9.984376 -9.976655 -9.973165 -9.964386 -9.964182 -9.943826 -9.880358 -9.876061 -9.869780 -7.727276 -7.719382 -5.751485 -5.746948 -5.744539 -5.738038 -5.734849 -5.727362 -1.136096 -1.030946 -0.991723 -0.981019 -0.950153 -0.921333 -0.913801 -0.856240 -0.807606 -0.772024 -0.748513 -0.726170 -0.707611 -0.679289 -0.656551 -0.617297 -0.614369 -0.612712 -0.593081 -0.582574 -0.568060 -0.541143 -0.518820 -0.515362 -0.507589 -0.486643 -0.480450 -0.476270 -0.457277 -0.441970 -0.433566 -0.430740 -0.421737 -0.413889 -0.408595 -0.404154 -0.399971 -0.393839 -0.391384 -0.378666 -0.375611 -0.368762 -0.365130 -0.350239 -0.346048 -0.335685 -0.334886 -0.329450 -0.316570 -0.311718 -0.310635 -0.297560 -0.296522 -0.294092 -0.287899 -0.285301 -0.282085 -0.278708 -0.258041 -0.253733 -0.246814 -0.236234 -0.230689 -0.228106 -0.216018 -0.209201 -0.157727 -0.132701 -0.100918 -0.083237 -0.064038 -0.018225 -0.002159 0.002268 0.027643 0.036930 0.041861 0.056289 0.082318 0.089380 0.095713 0.098870 0.105096 0.109154 0.113055 0.118587 0.126823 0.130379 0.134083 0.137319 0.142167 0.156829 0.163231 0.166126 0.168464 0.170809 0.180631 0.182348 0.186045 0.187701 0.195706 0.203776 0.208701 0.213687 0.214722 0.218725 0.229671 0.241929 0.247234 0.256498 0.260429 0.267082 0.274576 0.282066 0.287340 0.288613 0.292704 0.294794 0.296174 0.306994 0.311209 0.314490 0.319064 0.322517 0.330682 0.337806 0.342687 0.351811 0.352054 0.357843 0.364615 0.368412 0.378657 0.381665 0.384970 0.387869 0.393119 0.400651 0.404692 0.418383 0.440380 0.447348 0.450529 0.458037 0.469470 0.478072 0.488294 0.500843 0.504344 0.505226 0.514763 0.520822 0.529972 0.531296 0.546973 0.563042 0.572039 0.579773 0.592091 0.594475 0.603013 0.613680 0.625921 0.630197 0.641717 0.645868 0.652679 0.665657 0.671786 0.679585 0.692608 0.708020 0.711232 0.737387 0.763249 0.780052 0.800668 0.811325 0.820252 0.831766 0.838896 0.845540 0.851918 0.857425 0.863557 0.869878 0.881308 0.886161 0.892685 0.908496 0.920447 0.942808 0.963158 0.966236 0.991164 1.002361 1.012754 1.038746 1.047437 1.051918 1.071249 1.090767 1.098106 1.117176 1.138956 1.158306 1.171916 1.174690 1.195139 1.218170 1.230712 1.251609 1.269379 1.279939 1.305429 1.331195 1.334978 1.374792 1.414160 1.486997 1.570725 1.601496 1.671066 1.680876 1.730677 1.797569 5.080025 5.114963 5.127923 5.160424 5.185207 5.194692 7.338383 7.389484 22.259955 22.356519 22.405485 22.442273 22.498773 22.525126 22.556195 22.592903 22.613739 22.638130 22.642338 22.658040 22.668535 31.305059 31.478495 31.512034 41.437496 41.441727 41.508735 41.522318 41.554035 41.571615 191.563848 191.622522</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="290">121.096238 121.096448 29.116209 29.116809 29.116043 29.115833 29.116959 29.117565 22.046904 22.045367 22.044798 15.957261 15.959279 15.955846 15.953991 15.955564 15.954774 15.957735 15.962881 15.955033 15.956186 15.955571 15.955764 15.955503 18.394946 18.395977 17.454339 17.461303 17.454550 17.463683 17.477122 17.477466 2.501217 2.508919 2.399851 2.828395 2.850939 1.840122 2.721870 2.019995 1.896622 1.789251 1.731382 1.718285 1.956507 2.020066 1.941428 1.360828 1.709041 1.354318 1.940204 2.033132 1.934339 1.732154 1.902473 1.948178 1.627120 1.478841 1.621798 2.114542 2.134793 1.493125 1.463534 1.679743 2.000730 1.478481 1.445146 1.499271 1.381953 1.336014 1.398162 1.433588 1.648027 1.503850 1.711991 1.758597 1.958437 1.623468 1.248467 1.187589 1.516923 1.119978 1.495488 1.376712 1.551418 2.423988 2.210195 2.034576 1.930479 2.142623 2.371344 2.296686 2.003126 2.315909 2.070355 1.976068 2.382782 2.128634 2.637646 2.212767 1.843369 1.949104 2.301207 2.346316 2.204632 2.366940 1.656941 2.246999 2.938872 2.428205 1.616133 1.509135 1.423701 1.353777 1.458462 1.453406 1.710555 1.506360 1.483671 1.416682 1.294662 1.740182 2.042107 1.454287 1.353712 1.649545 1.423574 1.427769 0.929726 1.157720 1.646659 1.432910 1.766553 1.913198 1.867350 1.466443 1.730993 1.646521 1.402015 1.456979 1.572764 1.817203 1.475558 1.914295 1.797883 1.554301 1.886664 1.697688 1.550722 1.710527 1.439023 1.610907 1.584318 1.678916 1.419229 1.908029 1.585585 2.218122 2.036158 2.176913 2.079882 2.199270 1.926787 1.797391 1.299762 1.597367 2.340921 2.309983 2.086259 1.894686 2.370003 2.200431 2.500404 2.564932 1.926658 2.563220 3.125083 2.081263 2.448741 2.566920 2.593164 2.610859 2.417834 2.126493 2.300035 2.675319 2.491975 2.588607 2.442682 2.350151 2.455116 2.259433 2.625369 2.336833 2.577985 2.361503 2.355704 2.446327 2.493760 2.300944 2.402528 2.451218 2.549670 2.420386 2.484579 2.529966 2.717066 2.688729 2.703204 2.682784 2.718373 2.841655 2.885864 2.741105 2.767960 2.771902 2.865354 2.942642 2.791286 2.923524 2.795062 2.907239 2.836144 2.847296 3.053557 2.762668 2.844260 2.810399 3.081227 3.069808 3.039995 2.949521 2.690984 2.706122 2.725538 2.764847 2.658602 2.695928 2.776582 2.672494 2.730738 3.015779 2.975326 2.859589 2.698774 2.777052 3.214942 3.477468 3.198242 3.196431 3.628175 3.860548 4.971468 4.861465 5.188133 5.204894 5.271473 5.346638 13.829225 13.878239 13.881946 13.826746 13.838444 13.886851 29.691252 29.701421 57.405977 57.402186 57.397117 57.407963 57.417499 57.400186 57.404964 57.395171 57.382382 57.387040 57.382514 57.394897 57.386444 80.067414 80.069539 80.073604 105.850856 105.853398 105.840971 105.842680 105.842261 105.845502 495.134139 495.205867</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.908516034117D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22783.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T16:27:03.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S S O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.115891 0.112599 -0.290678 -0.284172 -0.383641 -0.216186 -0.156169 -0.148873 -0.362047 0.108906 -0.018762 0.367518 -0.763903 -0.737377 -0.762751 -0.163826 0.326787 -0.771664 0.184379 -0.490725 0.484878 -0.239759 -0.142156 -0.352568 0.242593 0.275460 0.207746 0.234726 0.223859 0.211585 0.279251 0.221598 0.213002 0.304609 0.343603 0.313883 0.324105 0.389201 0.275149 0.257109 0.266814</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.15773 -0.13270 -0.10092 -0.08324 -0.06404 -0.01823 -0.00216 0.00227 0.02764 0.03693 0.04186 0.05629 0.08232 0.08938 0.09571 0.09887 0.10510 0.10915 0.11306 0.11859 0.12682 0.13038 0.13408 0.13732 0.14217 0.15683 0.16323 0.16613 0.16846 0.17081 0.18063 0.18235 0.18604 0.18770 0.19571 0.20378 0.20870 0.21369 0.21472 0.21872 0.22967 0.24193 0.24723 0.25650 0.26043 0.26708 0.27458 0.28207 0.28734 0.28861 0.29270 0.29479 0.29617 0.30699 0.31121 0.31449 0.31906 0.32252 0.33068 0.33781 0.34269 0.35181 0.35205 0.35784 0.36461 0.36841 0.37866 0.38167 0.38497 0.38787 0.39312 0.40065 0.40469 0.41838 0.44038 0.44735 0.45053 0.45804 0.46947 0.47807 0.48829 0.50084 0.50434 0.50523 0.51476 0.52082 0.52997 0.53130 0.54697 0.56304 0.57204 0.57977 0.59209 0.59448 0.60301 0.61368 0.62592 0.63020 0.64172 0.64587 0.65268 0.66566 0.67179 0.67959 0.69261 0.70802 0.71123 0.73739 0.76325 0.78005 0.80067 0.81133 0.82025 0.83177 0.83890 0.84554 0.85192 0.85743 0.86356 0.86988 0.88131 0.88616 0.89269 0.90850 0.92045 0.94281 0.96316 0.96624 0.99116 1.00236 1.01275 1.03875 1.04744 1.05192 1.07125 1.09077 1.09811 1.11718 1.13896 1.15831 1.17192 1.17469 1.19514 1.21817 1.23071 1.25161 1.26938 1.27994 1.30543 1.33120 1.33498 1.37479 1.41416 1.48700 1.57073 1.60150 1.67107 1.68088 1.73068 1.79757 5.08003 5.11496 5.12792 5.16042 5.18521 5.19469 7.33838 7.38948 22.25996 22.35652 22.40548 22.44227 22.49877 22.52513 22.55620 22.59290 22.61374 22.63813 22.64234 22.65804 22.66853 31.30506 31.47850 31.51203 41.43750 41.44173 41.50873 41.52232 41.55404 41.57162 191.56385 191.62252</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="290">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="290">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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="290">-88.12794 -88.12083 -18.82850 -18.82732 -18.82464 -18.78332 -18.77796 -18.73472 -14.23620 -14.04779 -14.02435 -10.05063 -10.03661 -10.01484 -10.01079 -9.98438 -9.97666 -9.97316 -9.96439 -9.96418 -9.94383 -9.88036 -9.87606 -9.86978 -7.72728 -7.71938 -5.75148 -5.74695 -5.74454 -5.73804 -5.73485 -5.72736 -1.13610 -1.03095 -0.99172 -0.98102 -0.95015 -0.92133 -0.91380 -0.85624 -0.80761 -0.77202 -0.74851 -0.72617 -0.70761 -0.67929 -0.65655 -0.61730 -0.61437 -0.61271 -0.59308 -0.58257 -0.56806 -0.54114 -0.51882 -0.51536 -0.50759 -0.48664 -0.48045 -0.47627 -0.45728 -0.44197 -0.43357 -0.43074 -0.42174 -0.41389 -0.40860 -0.40415 -0.39997 -0.39384 -0.39138 -0.37867 -0.37561 -0.36876 -0.36513 -0.35024 -0.34605 -0.33568 -0.33489 -0.32945 -0.31657 -0.31172 -0.31063 -0.29756 -0.29652 -0.29409 -0.28790 -0.28530 -0.28209 -0.27871 -0.25804 -0.25373 -0.24681 -0.23623 -0.23069 -0.22811 -0.21602 -0.20920 -0.15773 -0.13270 -0.10092 -0.08324 -0.06404 -0.01823 -0.00216 0.00227 0.02764 0.03693 0.04186 0.05629 0.08232 0.08938 0.09571 0.09887 0.10510 0.10915 0.11306 0.11859 0.12682 0.13038 0.13408 0.13732 0.14217 0.15683 0.16323 0.16613 0.16846 0.17081 0.18063 0.18235 0.18604 0.18770 0.19571 0.20378 0.20870 0.21369 0.21472 0.21872 0.22967 0.24193 0.24723 0.25650 0.26043 0.26708 0.27458 0.28207 0.28734 0.28861 0.29270 0.29479 0.29617 0.30699 0.31121 0.31449 0.31906 0.32252 0.33068 0.33781 0.34269 0.35181 0.35205 0.35784 0.36461 0.36841 0.37866 0.38167 0.38497 0.38787 0.39312 0.40065 0.40469 0.41838 0.44038 0.44735 0.45053 0.45804 0.46947 0.47807 0.48829 0.50084 0.50434 0.50523 0.51476 0.52082 0.52997 0.53130 0.54697 0.56304 0.57204 0.57977 0.59209 0.59448 0.60301 0.61368 0.62592 0.63020 0.64172 0.64587 0.65268 0.66566 0.67179 0.67959 0.69261 0.70802 0.71123 0.73739 0.76325 0.78005 0.80067 0.81133 0.82025 0.83177 0.83890 0.84554 0.85192 0.85743 0.86356 0.86988 0.88131 0.88616 0.89269 0.90850 0.92045 0.94281 0.96316 0.96624 0.99116 1.00236 1.01275 1.03875 1.04744 1.05192 1.07125 1.09077 1.09811 1.11718 1.13896 1.15831 1.17192 1.17469 1.19514 1.21817 1.23071 1.25161 1.26938 1.27994 1.30543 1.33120 1.33498 1.37479 1.41416 1.48700 1.57073 1.60150 1.67107 1.68088 1.73068 1.79757 5.08003 5.11496 5.12792 5.16042 5.18521 5.19469 7.33838 7.38948 22.25996 22.35652 22.40548 22.44227 22.49877 22.52513 22.55620 22.59290 22.61374 22.63813 22.64234 22.65804 22.66853 31.30506 31.47850 31.51203 41.43750 41.44173 41.50873 41.52232 41.55404 41.57162 191.56385 191.62252</array>
                        <matrix cols="290"
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                        id="a33"
                        x3="-5.23458446"
                        y3="-3.0555933"
                        z3="0.30835022"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.10286774"
                        y3="2.14255816"
                        z3="1.49911453"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.61353901"
                        y3="1.06015583"
                        z3="-1.2368002"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.10274128"
                        y3="3.13649994"
                        z3="1.75105089"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.29262134"
                        y3="1.36496391"
                        z3="1.42918988"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.72990364"
                        y3="4.32524117"
                        z3="-1.70030653"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.98647727"
                        y3="-2.6647137"
                        z3="1.11134967"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.22428989"
                        y3="-1.48483568"
                        z3="0.7749464"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.2139435"
                        y3="0.80267064"
                        z3="-0.32807529"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2855999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8,15,17H,7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,23,22,24,18,16,21,20,19,17,12,10,9,11,5,6,4,7,8,3,1,2/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1,21.1/rA:41SSOO1OO1O1O1NN2NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s7s8;s3;s12;s12;s12;s9;s3s4s9;s1s16;s5s6s16;s2s10;s11s20;s21;s22;s10s23;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s9;s18;s18;s5;s22;s23;s24;/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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131299</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17N3O6S2)]</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="1.19275"
                        y3="2.82037"
                        z3="-0.35974"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.51519"
                        y3="0.85175"
                        z3="-1.46815"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.62491"
                        y3="-0.9952"
                        z3="-0.63962"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.82304"
                        y3="-0.06503"
                        z3="1.53962"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.50125"
                        y3="3.4281"
                        z3="-1.33347"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.75213"
                        y3="4.69528"
                        z3="0.46263"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.69033"
                        y3="-0.98537"
                        z3="1.0598"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.46975"
                        y3="-2.95527"
                        z3="0.20224"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.8298"
                        y3="1.08204"
                        z3="-0.24072"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.16499"
                        y3="0.79575"
                        z3="-0.72284"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.59002"
                        y3="-1.70005"
                        z3="0.4791"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2690"
                        y3="-2.33182"
                        z3="-0.28058"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.43211"
                        y3="-3.03378"
                        z3="0.80643"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.19711"
                        y3="-3.08156"
                        z3="-1.62181"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.72705"
                        y3="-2.08534"
                        z3="0.15613"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.51265"
                        y3="2.24836"
                        z3="0.56397"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.46113"
                        y3="-0.0117"
                        z3="0.33128"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.02773"
                        y3="2.32916"
                        z3="1.00792"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.92456"
                        y3="3.57966"
                        z3="-0.07312"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.97397"
                        y3="0.16868"
                        z3="-0.56772"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.8838"
                        y3="-1.05498"
                        z3="0.15115"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.05702"
                        y3="-1.69473"
                        z3="0.61036"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.28921"
                        y3="-1.03846"
                        z3="0.42608"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.28981"
                        y3="0.22786"
                        z3="-0.20879"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.38061"
                        y3="-3.13592"
                        z3="0.48653"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.46149"
                        y3="-2.46945"
                        z3="1.75146"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.84353"
                        y3="-4.04507"
                        z3="0.98249"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.14798"
                        y3="-3.19807"
                        z3="-1.94338"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.74576"
                        y3="-2.5312"
                        z3="-2.40565"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.64621"
                        y3="-4.08524"
                        z3="-1.51472"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.76362"
                        y3="-1.5161"
                        z3="1.09845"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.27506"
                        y3="-1.52742"
                        z3="-0.62404"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.23458"
                        y3="-3.05559"
                        z3="0.30835"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.10287"
                        y3="2.14256"
                        z3="1.49912"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.61354"
                        y3="1.06016"
                        z3="-1.2368"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.10274"
                        y3="3.1365"
                        z3="1.75105"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.29262"
                        y3="1.36496"
                        z3="1.42919"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.7299"
                        y3="4.32524"
                        z3="-1.70031"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.98648"
                        y3="-2.66471"
                        z3="1.11135"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.22429"
                        y3="-1.48484"
                        z3="0.77495"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.21394"
                        y3="0.80267"
                        z3="-0.32808"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 N 3 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2855999999998</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/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8,15,17H,7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,23,22,24,18,16,21,20,19,17,12,10,9,11,5,6,4,7,8,3,1,2/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1,21.1/rA:41SSOO1OO1O1O1NN2NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s7s8;s3;s12;s12;s12;s9;s3s4s9;s1s16;s5s6s16;s2s10;s11s20;s21;s22;s10s23;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s9;s18;s18;s5;s22;s23;s24;/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-10380.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=000131299-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000131299</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000260 0.000050 0.069178 0.023319</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.055662e-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">2490.8725704008</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="1.192747"
                                 y3="2.82037"
                                 z3="-0.35974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.515191"
                                 y3="0.851748"
                                 z3="-1.468148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.624907"
                                 y3="-0.995199"
                                 z3="-0.639622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.823039"
                                 y3="-0.065029"
                                 z3="1.539615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.501249"
                                 y3="3.428103"
                                 z3="-1.333467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.75213"
                                 y3="4.695276"
                                 z3="0.462625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.69033"
                                 y3="-0.98537"
                                 z3="1.059803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.469754"
                                 y3="-2.955274"
                                 z3="0.202244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.829804"
                                 y3="1.082035"
                                 z3="-0.240724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.164992"
                                 y3="0.795754"
                                 z3="-0.72284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.590019"
                                 y3="-1.700047"
                                 z3="0.479101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.269004"
                                 y3="-2.331824"
                                 z3="-0.28058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.43211"
                                 y3="-3.033777"
                                 z3="0.80643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.197113"
                                 y3="-3.081563"
                                 z3="-1.621813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.727048"
                                 y3="-2.085342"
                                 z3="0.15613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.512649"
                                 y3="2.248362"
                                 z3="0.563974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.461127"
                                 y3="-0.011698"
                                 z3="0.331275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.02773"
                                 y3="2.329164"
                                 z3="1.00792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.924555"
                                 y3="3.57966"
                                 z3="-0.07312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.973969"
                                 y3="0.168677"
                                 z3="-0.56772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.883802"
                                 y3="-1.05498"
                                 z3="0.151145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.057017"
                                 y3="-1.694727"
                                 z3="0.610356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.289211"
                                 y3="-1.038464"
                                 z3="0.426078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.289814"
                                 y3="0.227856"
                                 z3="-0.208785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.38061"
                                 y3="-3.135918"
                                 z3="0.486525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.461491"
                                 y3="-2.46945"
                                 z3="1.75146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.843531"
                                 y3="-4.045065"
                                 z3="0.982493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.147981"
                                 y3="-3.198067"
                                 z3="-1.943384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.745761"
                                 y3="-2.531199"
                                 z3="-2.405645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.646205"
                                 y3="-4.085238"
                                 z3="-1.514717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.763619"
                                 y3="-1.516103"
                                 z3="1.098449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.275061"
                                 y3="-1.527418"
                                 z3="-0.624039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.234584"
                                 y3="-3.055593"
                                 z3="0.30835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.102868"
                                 y3="2.142558"
                                 z3="1.499115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.613539"
                                 y3="1.060156"
                                 z3="-1.2368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.102741"
                                 y3="3.1365"
                                 z3="1.751051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.292621"
                                 y3="1.364964"
                                 z3="1.42919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.729904"
                                 y3="4.325241"
                                 z3="-1.700307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.986477"
                                 y3="-2.664714"
                                 z3="1.11135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.22429"
                                 y3="-1.484836"
                                 z3="0.774946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.213944"
                                 y3="0.802671"
                                 z3="-0.328075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 3 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8,15,17H,7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,23,22,24,18,16,21,20,19,17,12,10,9,11,5,6,4,7,8,3,1,2/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1,21.1/rA:41SSOO1OO1O1O1NN2NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s7s8;s3;s12;s12;s12;s9;s3s4s9;s1s16;s5s6s16;s2s10;s11s20;s21;s22;s10s23;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s9;s18;s18;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.282107 0.000000 5.404756 4.608479 0.000000 5.297133 5.357925 2.377719 0.000000 3.868215 4.773629 4.479097 4.534327 0.000000 3.586622 5.401479 5.861586 4.996725 2.322252 0.000000 4.092821 3.232017 3.725445 3.663470 5.949173 6.212244 0.000000 5.809529 4.157606 4.617021 5.345105 7.672990 8.305375 2.285483 0.000000 3.488809 3.570517 2.259692 2.339205 2.673754 3.681880 3.509503 5.232893 0.000000 3.614575 2.753192 7.022618 7.395419 7.193114 7.184980 4.292260 4.710658 6.020961 0.000000 4.614721 3.210769 4.417460 4.824215 6.806012 7.215981 1.287408 1.291011 4.466914 3.782086 0.000000 6.816054 5.868047 1.526545 2.941148 5.905487 7.227267 4.391570 4.803919 3.705040 8.077229 4.958464 0.000000 6.983593 5.987670 2.506798 3.082832 6.807337 7.766520 3.742967 3.949145 4.289430 7.779828 4.250118 1.541013 0.000000 7.463010 6.140062 2.375928 4.385663 6.553100 8.179981 5.166943 5.012263 4.594833 8.369130 5.407315 1.538240 2.546346 0.000000 7.705589 7.087335 2.498125 3.101765 6.129531 7.410861 5.601299 6.257736 4.310892 9.388380 6.337042 1.541869 2.566936 2.548380 0.000000 2.915409 3.904852 3.634068 2.832097 2.443236 2.460693 3.944108 6.008611 1.452048 6.000131 5.022319 4.977565 5.367046 6.001932 5.411071 0.000000 4.674281 4.449109 1.391668 1.262502 3.821676 4.761883 3.377939 4.912547 1.386363 6.757854 4.391373 2.531801 3.059342 3.712183 3.076536 2.462038 0.000000 1.897720 3.270210 4.528920 3.718684 3.578834 2.978152 3.391819 5.551293 2.522283 4.788089 4.373934 5.821589 5.880712 6.799739 6.503614 1.551967 3.443676 0.000000 3.221218 4.606458 4.662698 4.085578 1.394281 1.249541 5.381509 7.369024 2.505035 6.727173 6.366513 6.065989 6.690947 6.956274 6.324458 1.532289 3.653669 2.516015 0.000000 3.201169 1.845370 5.719020 6.172583 6.417806 6.624781 3.032435 3.551701 4.900753 1.354926 2.550153 6.731246 6.431927 7.053894 8.056688 5.073023 5.511896 4.020018 5.989572 0.000000 4.258991 2.851459 5.565497 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H17N3O6S2</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="-1.353345"
                                 y3="2.595294"
                                 z3="0.156705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.579881"
                                 y3="0.670914"
                                 z3="1.362297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.652916"
                                 y3="-1.000718"
                                 z3="0.636241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.813261"
                                 y3="-0.172285"
                                 z3="-1.586715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.30028"
                                 y3="3.439701"
                                 z3="1.105966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.495649"
                                 y3="4.574972"
                                 z3="-0.753223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.650669"
                                 y3="-1.246205"
                                 z3="-1.068166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.332368"
                                 y3="-3.207888"
                                 z3="-0.113956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.754575"
                                 y3="1.010368"
                                 z3="0.131538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.219917"
                                 y3="0.441815"
                                 z3="0.615445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.515327"
                                 y3="-1.975972"
                                 z3="-0.45398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.366091"
                                 y3="-2.318926"
                                 z3="0.34633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.571141"
                                 y3="-3.116574"
                                 z3="-0.705587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.326445"
                                 y3="-3.003028"
                                 z3="1.723507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.811627"
                                 y3="-2.020297"
                                 z3="-0.099324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.381946"
                                 y3="2.117002"
                                 z3="-0.731569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.443561"
                                 y3="-0.076928"
                                 z3="-0.383329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.103111"
                                 y3="2.099189"
                                 z3="-1.182002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.722381"
                                 y3="3.497987"
                                 z3="-0.161574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.997717"
                                 y3="-0.130398"
                                 z3="0.494525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.841864"
                                 y3="-1.382397"
                                 z3="-0.161557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.978749"
                                 y3="-2.103694"
                                 z3="-0.590285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.24369"
                                 y3="-1.503014"
                                 z3="-0.441798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.311891"
                                 y3="-0.208093"
                                 z3="0.128418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.524776"
                                 y3="-3.256268"
                                 z3="-0.38305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.575987"
                                 y3="-2.599678"
                                 z3="-1.677804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.034488"
                                 y3="-4.113015"
                                 z3="-0.829619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.283171"
                                 y3="-3.156842"
                                 z3="2.048437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.842663"
                                 y3="-2.386582"
                                 z3="2.479696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.826709"
                                 y3="-3.986479"
                                 z3="1.668046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.823391"
                                 y3="-1.497997"
                                 z3="-1.069066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.326841"
                                 y3="-1.396527"
                                 z3="0.652825">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.368757"
                                 y3="-2.969682"
                                 z3="-0.20142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.98108"
                                 y3="1.994735"
                                 z3="-1.659001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.535145"
                                 y3="1.027508"
                                 z3="1.127014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.271245"
                                 y3="2.860419"
                                 z3="-1.965148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.371854"
                                 y3="1.099891"
                                 z3="-1.554771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.481123"
                                 y3="4.364675"
                                 z3="1.42757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.856454"
                                 y3="-3.092736"
                                 z3="-1.041601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.153137"
                                 y3="-2.013686"
                                 z3="-0.769595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.264716"
                                 y3="0.323871"
                                 z3="0.216724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 3 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8,15,17H,7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,23,22,24,18,16,21,20,19,17,12,10,9,11,5,6,4,7,8,3,1,2/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1,21.1/rA:41SSOO1OO1O1O1NN2NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s7s8;s3;s12;s12;s12;s9;s3s4s9;s1s16;s5s6s16;s2s10;s11s20;s21;s22;s10s23;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s9;s18;s18;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2379080 0.1583523 0.1059688</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= 17391 NPrTT= 87289 LenC2= 14429 LenP2D= 43041.</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= 290 RedAO= T EigKep= 1.81D-03 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41.</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">-1915.03006438475</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1913.71833516776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.311729216995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1912.80690844397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.911426723782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1913.41817834917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.611269905200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1913.33917033649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079008012680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.64937894140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.310208604906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.68527418246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035895241063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.69819392864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012919746177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70117653934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002982610700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70712520036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005948661023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70815010934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001024908974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70837531372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225204381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70841648067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041166952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70843526292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018782253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70847842525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043162325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70847681702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001608232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70847867583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001858812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70847662638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002049444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70847921270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002586314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70847940269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70847940491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70847940522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70847940519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1915.70847940528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</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">-1915.70847941</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.908516363779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.493476902252e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.178379488668e+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=902826518.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      275468 IEndB=      275468 NGot=  2818572288 MDV=  1928066711</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1928066711 LenY=  1927982170</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=  42195 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 2818571584 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=902563374.</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= 42195 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.58D+02 8.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 6.97D+02 7.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 2.77D+00 1.80D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 3.22D-03 8.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 5.48D-07 5.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 4.13D-11 5.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 5.87D-15 1.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.05D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 613 with 126 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 228.89 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">268.062 11.155 259.327 -2.134 0.645 159.280</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">442.045 18.394 551.491 -23.745 -29.049 346.971</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">PT3447.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T16:34:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-88.12793 -88.12083 -18.82849 -18.82731 -18.82463 -18.78330 -18.77796 -18.73472 -14.23620 -14.04778 -14.02435 -10.05063 -10.03660 -10.01483 -10.01078 -9.98437 -9.97665 -9.97316 -9.96438 -9.96418 -9.94382 -9.88036 -9.87606 -9.86978 -7.72727 -7.71938 -5.75148 -5.74694 -5.74454 -5.73803 -5.73485 -5.72736 -1.13609 -1.03095 -0.99172 -0.98102 -0.95015 -0.92133 -0.91380 -0.85624 -0.80760 -0.77202 -0.74851 -0.72617 -0.70761 -0.67929 -0.65655 -0.61730 -0.61437 -0.61271 -0.59308 -0.58257 -0.56806 -0.54114 -0.51882 -0.51536 -0.50758 -0.48664 -0.48045 -0.47627 -0.45727 -0.44197 -0.43356 -0.43074 -0.42174 -0.41388 -0.40859 -0.40415 -0.39997 -0.39384 -0.39138 -0.37867 -0.37561 -0.36876 -0.36513 -0.35024 -0.34605 -0.33568 -0.33489 -0.32945 -0.31657 -0.31172 -0.31063 -0.29756 -0.29652 -0.29409 -0.28790 -0.28530 -0.28208 -0.27870 -0.25804 -0.25373 -0.24681 -0.23623 -0.23069 -0.22811 -0.21602 -0.20920</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.15772 -0.13269 -0.10091 -0.08323 -0.06404 -0.01822 -0.00216 0.00227 0.02764 0.03694 0.04187 0.05629 0.08233 0.08938 0.09572 0.09888 0.10510 0.10916 0.11306 0.11859 0.12683 0.13038 0.13408 0.13732 0.14217 0.15685 0.16325 0.16613 0.16847 0.17083 0.18064 0.18235 0.18605 0.18770 0.19571 0.20379 0.20870 0.21369 0.21472 0.21873 0.22973 0.24195 0.24724 0.25652 0.26044 0.26707 0.27459 0.28208 0.28737 0.28863 0.29271 0.29480 0.29618 0.30701 0.31121 0.31453 0.31909 0.32254 0.33070 0.33783 0.34271 0.35182 0.35209 0.35785 0.36461 0.36842 0.37866 0.38168 0.38498 0.38787 0.39315 0.40067 0.40470 0.41840 0.44039 0.44736 0.45054 0.45804 0.46948 0.47809 0.48830 0.50086 0.50435 0.50524 0.51477 0.52083 0.53000 0.53130 0.54698 0.56306 0.57205 0.57977 0.59210 0.59449 0.60301 0.61369 0.62594 0.63020 0.64172 0.64587 0.65268 0.66566 0.67182 0.67959 0.69262 0.70803 0.71123 0.73740 0.76326 0.78005 0.80067 0.81133 0.82026 0.83178 0.83889 0.84555 0.85193 0.85744 0.86355 0.86988 0.88131 0.88617 0.89269 0.90850 0.92045 0.94281 0.96316 0.96624 0.99117 1.00235 1.01275 1.03874 1.04744 1.05193 1.07125 1.09077 1.09810 1.11718 1.13896 1.15831 1.17192 1.17470 1.19514 1.21817 1.23073 1.25161 1.26938 1.27995 1.30544 1.33120 1.33498 1.37480 1.41420 1.48700 1.57073 1.60150 1.67109 1.68089 1.73069 1.79755 5.08001 5.11495 5.12792 5.16041 5.18520 5.19469 7.33838 7.38947 22.25996 22.35652 22.40549 22.44228 22.49878 22.52513 22.55620 22.59291 22.61374 22.63813 22.64234 22.65804 22.66854 31.30506 31.47851 31.51203 41.43750 41.44173 41.50874 41.52232 41.55405 41.57162 191.56385 191.62252</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">S S O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">0.081892 0.101385 -0.325678 -0.314670 -0.405208 -0.226998 -0.164325 -0.183920 -0.383926 0.100021 0.010414 0.337443 -0.713464 -0.705015 -0.711966 -0.129812 0.349974 -0.723495 0.187764 -0.434025 0.430930 -0.222342 -0.149950 -0.329136 0.241513 0.265509 0.200716 0.231545 0.225030 0.202548 0.267778 0.218486 0.207921 0.298004 0.339300 0.305693 0.334209 0.388047 0.283831 0.251823 0.262154</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S O O O O O O N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.081892 0.101385 -0.325678 -0.314670 -0.017161 -0.226998 -0.164325 -0.183920 -0.044625 0.100021 0.010414 0.337443 -0.005727 -0.045892 -0.017781 0.168192 0.349974 -0.083593 0.187764 -0.434025 0.430930 0.061489 0.101873 -0.066981</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.63304849e+00 -9.51572658e-01 2.51757838e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68062406e+02 1.11552708e+01 2.59327417e+02 -2.13394121e+00 6.44793610e-01 1.59280395e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.0266 -3.4904 0.0011 0.0012 0.0017 5.7994 14.1236 19.1448 24.0820</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">12.3625 18.6355 24.0136 32.4598 41.5519 47.3478 56.0576 59.0805 63.4308 77.4966 93.6634 97.8249 122.9086 139.8165 162.2348 175.6541 179.7656 204.5135 232.3773 236.4054 241.5657 246.5318 284.7263 291.2978 306.4938 329.7241 337.1910 343.4342 382.2967 404.9040 410.2409 424.3282 432.9085 438.7260 464.2915 491.2373 510.6788 542.8881 548.4533 564.8814 594.7760 617.4900 643.1586 675.3282 691.4835 700.0835 702.3262 708.7994 739.6756 756.8204 792.0492 805.4042 821.1721 826.5890 914.5575 914.8025 922.4776 942.6521 955.0210 980.9913 985.9060 994.0806 1007.6751 1029.7131 1034.9449 1039.9384 1084.5081 1117.5565 1139.8608 1148.9381 1163.7699 1211.1793 1215.9038 1219.9246 1232.5843 1240.4707 1256.5216 1271.1657 1288.8798 1311.1231 1322.3598 1326.2086 1371.2028 1374.8724 1380.1103 1389.9430 1399.1071 1401.4323 1409.4762 1444.9771 1466.9721 1467.3437 1469.2497 1477.3813 1479.3702 1501.2948 1531.8443 1555.1919 1630.5394 1657.9591 2977.0202 2988.3670 2990.1227 2995.2908 3030.2123 3080.6532 3085.3316 3094.9919 3098.3630 3112.5349 3118.5077 3128.3610 3151.5825 3167.0085 3185.7351 3515.3356 3589.4921</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.9376 5.9944 7.2480 6.3680 6.8194 7.5411 6.8079 10.2451 8.6894 5.6444 7.0160 5.6671 4.4654 9.3066 8.3907 1.1511 5.4248 6.9725 5.5961 1.0553 1.4309 1.8641 4.4757 6.9038 3.3300 2.6518 3.1738 11.4078 6.4872 2.7281 10.8994 9.7158 2.8694 3.0517 3.0574 4.3943 3.0283 3.3029 1.5038 5.5666 4.0522 8.5819 1.5845 8.4312 5.5915 9.2552 6.2276 7.6976 5.3308 3.1541 9.6277 3.2795 1.6269 2.6298 2.7562 1.6070 1.7149 1.3860 1.2045 3.1747 1.4249 5.8776 5.7761 1.4191 1.4335 3.5074 1.9947 1.9378 2.0672 2.2460 2.0223 1.5305 2.3679 1.8887 3.7467 1.4132 3.0179 2.7741 1.4799 10.8312 1.2644 2.4276 6.7424 1.2339 1.2437 2.3748 1.1172 1.2200 1.8919 1.0468 1.0741 1.0567 1.1170 1.6678 1.0881 1.0632 5.9232 6.1050 8.1191 9.2049 1.0803 1.0360 1.0358 1.0367 1.0602 1.0992 1.0988 1.0992 1.1003 1.0999 1.0996 1.1040 1.0894 1.0921 1.1007 1.0640 1.0776</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0004 0.0012 0.0025 0.0040 0.0069 0.0100 0.0126 0.0211 0.0206 0.0200 0.0363 0.0320 0.0397 0.1072 0.1301 0.0209 0.1033 0.1718 0.1780 0.0347 0.0492 0.0668 0.2138 0.3452 0.1843 0.1699 0.2126 0.7928 0.5586 0.2635 1.0808 1.0307 0.3168 0.3461 0.3883 0.6248 0.4653 0.5735 0.2665 1.0465 0.8446 1.9279 0.3862 2.2655 1.5752 2.6726 1.8099 2.2785 1.7184 1.0644 3.5586 1.2534 0.6464 1.0587 1.3583 0.7924 0.8598 0.7256 0.6473 1.8000 0.8161 3.4221 3.4556 0.8865 0.9046 2.2349 1.3822 1.4259 1.5825 1.7468 1.6137 1.3229 2.0626 1.6561 3.3538 1.2812 2.8073 2.6410 1.4484 10.9702 1.3026 2.5156 7.4691 1.3742 1.3957 2.7032 1.2885 1.4118 2.2144 1.2877 1.3618 1.3405 1.4207 2.1448 1.4031 1.4119 8.1891 8.6997 12.7181 14.9079 5.6408 5.4510 5.4564 5.4801 5.7356 6.1460 6.1628 6.2038 6.2233 6.2782 6.3004 6.3656 6.3754 6.4536 6.5817 7.7471 8.1803</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">2.1293 0.3172 1.9308 0.6285 0.8652 1.2580 4.1608 0.8909 3.9429 4.3014 3.1666 0.0072 1.9233 0.1795 2.5983 0.3033 0.5926 2.5433 7.7925 0.3551 0.2922 1.2417 4.8825 7.7998 11.3561 0.5060 16.7630 0.1697 5.1885 0.0918 2.6100 1.6219 4.0054 8.2391 10.9068 5.1840 3.8793 48.2065 163.1957 0.6717 44.4089 1.7192 117.7360 4.7487 11.2781 11.4316 45.6190 15.4022 15.9240 18.4307 30.1390 12.3135 37.5472 7.2289 52.2829 3.2588 6.4777 0.2383 0.2104 58.6675 1.1052 156.7603 8.0356 0.2633 5.9769 6.3582 157.2228 9.0522 5.4272 156.0634 275.4050 3.5870 27.7931 55.7599 139.4079 16.8050 25.9685 22.9002 60.1813 12.6524 40.2705 29.3372 116.3191 46.4218 31.4940 52.4675 18.6654 38.0273 54.5733 1.0088 26.0913 1.5545 62.7638 239.7102 32.3298 53.9432 27.3646 26.9959 214.8256 195.1168 30.0227 18.9243 14.0059 34.0012 3.7279 10.3100 9.3412 56.8808 34.8242 7.7775 12.2185 3.8919 8.1846 5.3843 10.1592 36.3416 35.7733</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">16 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">-0.04 0.06 -0.06 -0.04 0.10 0.01 -0.09 -0.07 -0.06 0.11 0.05 0.00 -0.02 -0.08 0.02 0.04 -0.03 0.03 0.04 0.05 0.05 0.11 0.07 0.13 -0.08 -0.06 -0.03 -0.02 -0.01 -0.03 0.07 0.05 0.08 -0.04 -0.04 -0.05 0.09 0.01 -0.18 -0.18 -0.12 -0.10 0.00 0.01 0.12 -0.03 -0.02 -0.01 -0.01 -0.02 -0.03 -0.03 0.03 -0.03 0.00 -0.04 0.02 0.00 0.03 0.01 0.05 0.01 0.05 0.08 -0.04 0.07 0.06 -0.08 0.04 0.01 -0.06 -0.01 0.06 -0.02 -0.30 0.19 0.06 -0.16 0.12 0.02 -0.18 -0.21 -0.16 -0.23 -0.28 -0.15 0.00 -0.15 -0.10 -0.10 0.10 0.08 0.16 -0.08 -0.03 0.22 0.03 0.03 0.12 -0.02 -0.02 0.00 -0.18 -0.12 -0.06 0.01 0.04 -0.03 -0.05 0.04 -0.04 0.01 -0.09 0.04 0.11 -0.06 0.11 0.08 -0.12 0.05 -0.01 -0.09 -0.04 0.01 -0.01 0.14 0.01 -0.08 0.04 -0.05 0.01 0.02 0.11 0.05 0.05 0.27 0.02 -0.22 -0.08 -0.02 -0.09 -0.03 0.03 -0.07 -0.02 -0.01 -0.13 -0.06 -0.01 -0.02 0.00 -0.03 0.06 -0.02 0.01 -0.08 -0.02 0.02 0.06 0.09 0.04 -0.03 -0.13 -0.01 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                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2855999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8,15,17H,7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,23,22,24,18,16,21,20,19,17,12,10,9,11,5,6,4,7,8,3,1,2/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1,20.1,21.1/rA:41SSOO1OO1O1O1NN2NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s7s8;s3;s12;s12;s12;s9;s3s4s9;s1s16;s5s6s16;s2s10;s11s20;s21;s22;s10s23;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s9;s18;s18;s5;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
