<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257761</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="6.57533"
                        y3="0.7890"
                        z3="0.24831"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.8728"
                        y3="1.29619"
                        z3="1.57265"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.28766"
                        y3="-0.34874"
                        z3="-0.29697"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.88886"
                        y3="2.09276"
                        z3="-0.82907"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.71921"
                        y3="0.01626"
                        z3="-0.38746"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.43469"
                        y3="0.2919"
                        z3="-0.15177"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.02372"
                        y3="-0.73722"
                        z3="0.31681"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.09537"
                        y3="0.29988"
                        z3="-0.03599"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.04939"
                        y3="-3.99647"
                        z3="-1.08508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.87746"
                        y3="0.52586"
                        z3="0.10362"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.39026"
                        y3="-0.37051"
                        z3="-0.85491"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.99279"
                        y3="1.20225"
                        z3="0.95107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.13757"
                        y3="0.10519"
                        z3="-0.13378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0188"
                        y3="-0.58915"
                        z3="-0.98226"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.61734"
                        y3="0.99651"
                        z3="0.84226"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.89349"
                        y3="-2.20949"
                        z3="0.07747"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.40235"
                        y3="-0.81457"
                        z3="0.07089"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.13056"
                        y3="1.54631"
                        z3="-0.09608"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.53783"
                        y3="1.48964"
                        z3="-0.04042"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.45879"
                        y3="2.78129"
                        z3="-0.1314"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.69127"
                        y3="-3.0435"
                        z3="1.18775"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.56653"
                        y3="-2.73044"
                        z3="-1.04818"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.26205"
                        y3="2.68298"
                        z3="-0.02448"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.20647"
                        y3="3.95888"
                        z3="-0.11141"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.60423"
                        y3="3.91646"
                        z3="-0.05825"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.18005"
                        y3="-4.35102"
                        z3="1.15169"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.85623"
                        y3="-4.79039"
                        z3="0.00119"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.08755"
                        y3="-0.91543"
                        z3="-1.5032"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.37864"
                        y3="1.88766"
                        z3="1.71579"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.63433"
                        y3="-1.28424"
                        z3="-1.72802"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.92421"
                        y3="1.51891"
                        z3="1.50088"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.17275"
                        y3="2.98604"
                        z3="-0.43342"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.4435"
                        y3="1.90626"
                        z3="-1.66137"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.98705"
                        y3="-0.57116"
                        z3="-0.09018"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.06275"
                        y3="0.53847"
                        z3="-0.01362"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.36902"
                        y3="2.81545"
                        z3="-0.17756"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.15248"
                        y3="-2.66975"
                        z3="2.06155"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.72004"
                        y3="-2.12578"
                        z3="-1.95182"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.35098"
                        y3="2.64862"
                        z3="0.01584"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.69316"
                        y3="4.92058"
                        z3="-0.13915"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.1773"
                        y3="4.84078"
                        z3="-0.04415"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.03657"
                        y3="-5.02113"
                        z3="1.99723"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.25957"
                        y3="-5.80806"
                        z3="-0.07121"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
               </bondArray>
               <formula concise="C18H16N6O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2965999999997</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/C18H16N6O2S/c19-27(25,26)17-10-8-16(9-11-17)22-24-18(14-5-4-12-20-13-14)23-21-15-6-2-1-3-7-15/h1-13,21H,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,26,21,19,20,14,15,11,12,27,22,16,18,13,10,17,4,9,6,5,8,7,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,23.2,24.2,25.1,26.1/rA:43SO1O1NN2NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;;s1;s10;s10;s5;s11s13;s12s13;;s7s8s16;s6;s18;s18;s16;s9s16;s19;s20;s23s24;s21;s9s26;s11;s12;s14;s15;s4;s4;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;/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-30325.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=000257761.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257761</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 16 16 14 14 14 14 14 14 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 2 2 2 2 2 2 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="45">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 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 1 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 3 4 10 32 33 7 13 8 18 34 17 17 22 27 11 12 14 28 15 29 14 15 30 31 17 21 22 19 20 23 35 24 36 26 37 38 25 39 25 40 41 27 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.449 1.4489 1.7201 1.7242 1.0174 1.0174 1.244 1.4436 1.3443 1.4356 1.0265 1.4492 1.3167 1.3555 1.3593 1.3999 1.3994 1.3946 1.097 1.395 1.097 1.4066 1.4062 1.0896 1.0895 1.4789 1.4033 1.4112 1.4095 1.4063 1.396 1.0867 1.395 1.0913 1.3964 1.0925 1.0981 1.3983 1.0902 1.3994 1.0905 1.0876 1.405 1.0884 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">2 2 2 3 3 4 1 1 32 7 8 8 18 5 6 22 1 1 11 10 10 14 10 10 15 5 5 14 11 11 13 12 12 13 17 17 21 7 7 8 6 6 19 18 18 23 18 18 24 16 16 26 9 9 16 19 19 25 20 20 25 23 23 24 21 21 27 9 9 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 1 4 4 4 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">3 4 10 4 10 10 32 33 33 13 18 34 34 17 17 27 11 12 12 14 28 28 15 29 29 14 15 15 13 30 30 13 31 31 21 22 22 8 16 16 19 20 20 23 35 35 24 36 36 26 37 37 16 38 38 25 39 39 25 40 40 24 41 41 27 42 42 26 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">121.1922 105.6485 109.4068 105.6554 109.4328 104.0397 118.214 118.2162 109.0849 119.1527 118.3201 122.4051 118.1313 119.1062 121.7579 118.239 119.8614 119.863 120.2741 120.343 120.0992 119.5535 120.3177 120.1178 119.5587 118.6278 119.7519 121.1872 118.9217 120.6325 120.4456 118.9494 120.6225 120.428 121.0817 120.2012 118.714 119.113 112.1102 128.603 116.767 122.3322 120.8787 118.9501 121.2267 119.8228 119.0068 120.3698 120.623 119.0549 120.0375 120.9064 122.4394 116.2386 121.3203 120.645 119.4494 119.9055 120.6823 119.4589 119.8587 119.8368 120.0972 120.0659 118.8453 120.685 120.4691 122.694 115.901 121.4047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">2 2 3 3 10 10 2 2 3 3 4 4 13 7 7 18 34 8 8 34 34 5 5 6 6 27 27 22 22 1 1 12 12 1 1 11 11 10 10 28 28 10 10 29 29 5 5 15 15 5 5 14 14 21 21 22 22 17 17 22 22 17 17 21 21 6 6 20 20 6 6 19 19 18 18 35 35 18 18 36 36 16 16 37 37 19 19 39 39 20 20 40 40 21 21 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">4 4 4 4 4 4 10 10 10 10 10 10 7 13 13 8 8 18 18 18 18 17 17 17 17 22 22 27 27 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 25 25 25 25 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">32 33 32 33 32 33 11 12 11 12 11 12 17 14 15 17 17 19 20 19 20 8 16 7 16 16 38 26 43 14 28 14 28 15 29 15 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 7 8 7 8 26 37 26 37 9 38 9 38 23 35 23 35 24 36 24 36 25 39 25 39 25 40 25 40 27 42 27 42 24 41 24 41 23 41 23 41 9 43 9 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-2.7279 132.4226 -132.3016 2.8489 112.4693 -112.3802 -157.5486 22.0096 -22.5922 156.966 89.939 -90.5028 179.3252 102.0 -85.4602 172.3645 4.8251 -171.7614 9.9381 -3.6828 178.0167 -48.9763 135.4078 -174.3362 0.4644 -0.9195 178.6037 0.0008 -179.804 -179.8834 0.875 0.5602 -178.6814 179.9994 -0.8827 -0.4442 178.6737 0.0297 179.8765 179.2755 -0.8778 -0.257 179.8703 -179.3798 0.7475 171.6838 -8.1633 -0.7446 179.4083 -171.4865 8.3865 0.858 -179.2691 56.4368 -118.6609 -122.9106 61.9917 179.6127 -0.7765 -1.0304 178.5804 -179.1915 1.3092 1.4457 -178.0536 -178.1469 1.6307 0.18 179.9576 178.1928 -1.5775 -0.0392 -179.8095 -0.2275 179.8398 179.9918 0.0591 -0.0566 -179.9628 179.7131 -0.1931 0.177 179.8881 -179.4303 0.2808 0.1352 -179.9202 -179.9325 0.0121 0.0098 -179.9349 179.9156 -0.0291 0.3633 -179.8425 -179.3485 0.4457</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 19701 NPrTT= 101190 LenC2= 14568 LenP2D= 44172.</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= 310 RedAO= T EigKep= 6.50D-04 NBF= 310</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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 14 out of a maximum of 222</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="123">0.00447 0.00928 0.01051 0.01222 0.01252 0.01334 0.01536 0.01658 0.01728 0.01766 0.01830 0.01970 0.01999 0.02006 0.02049 0.02051 0.02066 0.02071 0.02077 0.02079 0.02083 0.02097 0.02102 0.02104 0.02106 0.02114 0.02117 0.02127 0.02130 0.02132 0.02140 0.02155 0.02170 0.02219 0.02487 0.02659 0.04318 0.07023 0.10694 0.10860 0.11844 0.12723 0.15533 0.15945 0.15968 0.15991 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16016 0.16075 0.16175 0.18491 0.18717 0.20918 0.21987 0.21995 0.22003 0.22012 0.22153 0.23076 0.23263 0.23478 0.23518 0.23681 0.24636 0.24902 0.24976 0.25134 0.25480 0.26482 0.28568 0.29240 0.30274 0.33905 0.34009 0.34015 0.34015 0.34541 0.34666 0.34754 0.34786 0.34861 0.34935 0.34996 0.35080 0.35182 0.36052 0.38601 0.39929 0.40121 0.41060 0.41336 0.41632 0.41923 0.42395 0.43158 0.43483 0.44073 0.44350 0.44757 0.44800 0.45014 0.45177 0.45307 0.45561 0.45937 0.46169 0.46405 0.46486 0.51442 0.51774 0.53130 0.55562 0.57433 0.71387 0.85133 0.96432</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15667857D-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">0.00153260 0.00000105 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000069 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">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 R42 R43 R44 R45 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 A69 A70 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 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">3.07902 3.07839 3.48192 3.55503 1.95330 1.95324 2.48088 2.70874 2.55142 2.67840 1.95026 2.66803 2.53342 2.57988 2.57978 2.65326 2.66011 2.66302 2.06773 2.65620 2.06875 2.68627 2.69521 2.06759 2.06647 2.81540 2.68806 2.69231 2.68260 2.68163 2.66457 2.07404 2.66197 2.06507 2.66159 2.06671 2.07503 2.67349 2.06976 2.67725 2.07025 2.06901 2.67535 2.06803 2.07025 2.15795 1.85356 1.88060 1.85626 1.88119 1.80351 1.88369 1.88506 1.97704 1.98415 2.10289 2.12222 2.05597 2.04907 2.11294 2.05057 2.05985 2.05886 2.16424 2.05050 2.10504 2.12738 2.05840 2.09761 2.12689 1.99992 2.18556 2.09767 2.10188 2.11824 2.06306 2.09356 2.11564 2.07396 2.10295 2.13394 2.04601 2.07961 1.98733 2.21196 2.06426 2.11415 2.10473 2.08683 2.09903 2.09733 2.07782 2.07770 2.12767 2.08379 2.07943 2.11995 2.16330 2.00628 2.11201 2.10069 2.08524 2.09725 2.11029 2.08139 2.09151 2.08600 2.09789 2.09929 2.07551 2.11206 2.09562 2.14634 2.02290 2.11388 0.09538 2.23884 -2.23208 -0.08862 2.07239 -2.06733 -2.74234 0.37659 -0.37697 2.74195 1.58356 -1.58070 3.06265 3.10062 -0.03393 3.02318 -0.04720 -3.11154 0.03976 -0.03851 3.11279 -0.41202 2.82235 -3.00296 0.03272 -0.01447 3.06691 -0.02059 3.13205 3.12968 0.01268 0.01224 -3.10476 -3.13046 -0.01404 -0.01301 3.10341 -0.00019 -3.13988 3.11647 -0.02322 0.00167 3.13471 -3.11431 0.01874 3.13783 -0.00560 -0.01042 3.12933 -3.13937 0.01057 0.00963 -3.12361 0.66511 -2.37535 -2.44978 0.79294 3.13630 -0.00960 -0.03068 3.10660 -3.12754 0.07775 0.03992 -3.03797 -3.13285 0.00908 -0.00091 3.14102 3.13231 -0.00851 0.00066 -3.14017 0.00045 -3.14105 -3.14149 0.00020 0.00007 3.14148 3.14087 -0.00090 -0.00076 -3.14049 -3.13794 0.00552 0.00027 -3.14156 -3.14142 -0.00007 -0.00053 3.14130 3.14125 -0.00011 0.02814 -3.12506 -3.11530 0.01468</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="212">0.00002 0.00001 0.00007 -0.00007 0.00001 0.00002 -0.00004 -0.00005 0.00003 -0.00002 0.00000 0.00010 0.00004 -0.00001 0.00000 0.00004 0.00001 -0.00006 0.00000 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00009 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="212">-0.00003 -0.00004 0.00053 -0.00019 0.00003 0.00004 -0.00004 -0.00006 0.00002 -0.00002 0.00000 0.00016 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00011 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00013 0.00003 0.00002 -0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00009 0.00009 0.00004 -0.00005 0.00005 -0.00004 -0.00022 -0.00036 -0.00025 0.00004 -0.00005 -0.00001 0.00004 0.00002 -0.00004 0.00002 0.00007 0.00001 -0.00008 0.00007 -0.00005 -0.00002 0.00004 -0.00009 0.00005 0.00009 -0.00007 -0.00002 0.00000 0.00009 -0.00009 0.00000 -0.00008 0.00008 0.00003 0.00002 -0.00005 -0.00010 -0.00003 0.00014 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00006 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00060 0.00014 -0.00051 0.00011 -0.00053 0.00032 0.00020 0.00027 0.00015 0.00022 0.00010 0.00030 -0.00015 -0.00020 -0.00046 -0.00022 0.00011 0.00010 -0.00012 -0.00014 0.00005 -0.00002 -0.00014 -0.00008 0.00024 -0.00042 -0.00009 -0.00027 -0.00008 -0.00022 0.00005 -0.00009 0.00010 0.00000 -0.00002 -0.00013 -0.00002 -0.00003 0.00013 0.00012 -0.00004 0.00002 0.00007 0.00013 -0.00010 -0.00009 -0.00005 -0.00004 0.00013 0.00008 0.00008 0.00002 -0.00037 -0.00042 -0.00025 -0.00031 0.00019 0.00020 0.00008 0.00009 -0.00035 0.00035 -0.00024 0.00046 -0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00006 0.00003 0.00005 0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00006 0.00013 -0.00003 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="212">0.00001 0.00000 0.00079 -0.00018 0.00017 0.00018 -0.00008 -0.00013 0.00002 -0.00001 0.00000 0.00017 0.00004 -0.00002 -0.00001 0.00009 0.00005 -0.00009 0.00001 -0.00005 0.00002 0.00011 -0.00004 0.00001 0.00001 -0.00022 0.00008 0.00006 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00010 0.00021 -0.00004 -0.00003 0.00002 -0.00005 -0.00043 -0.00063 -0.00057 0.00003 0.00000 0.00004 -0.00005 0.00002 0.00001 0.00002 0.00014 -0.00003 -0.00011 0.00003 -0.00006 0.00003 0.00010 -0.00018 0.00008 -0.00002 0.00004 -0.00002 0.00002 0.00017 -0.00019 -0.00002 -0.00002 0.00004 0.00005 0.00002 -0.00007 -0.00031 0.00009 0.00020 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00008 0.00004 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00029 -0.00102 0.00029 -0.00102 0.00030 -0.00101 0.00044 0.00037 0.00030 0.00022 0.00025 0.00017 -0.00021 -0.00107 -0.00113 -0.00056 -0.00036 0.00006 0.00006 -0.00013 -0.00013 -0.00036 -0.00019 0.00030 0.00010 0.00018 -0.00043 -0.00010 -0.00024 -0.00016 -0.00024 -0.00008 -0.00017 0.00019 0.00016 0.00011 0.00008 -0.00003 -0.00005 0.00006 0.00004 -0.00003 0.00003 0.00000 0.00006 0.00004 0.00006 0.00010 0.00012 0.00000 -0.00006 -0.00007 -0.00013 -0.00113 -0.00092 -0.00096 -0.00075 0.00025 0.00026 0.00009 0.00009 -0.00034 0.00031 -0.00017 0.00048 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00005 -0.00002 -0.00006 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00002 0.00017 0.00006 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="212">3.07903 3.07839 3.48271 3.55485 1.95347 1.95342 2.48080 2.70861 2.55144 2.67839 1.95026 2.66820 2.53346 2.57985 2.57978 2.65334 2.66016 2.66294 2.06774 2.65615 2.06877 2.68637 2.69517 2.06760 2.06648 2.81518 2.68814 2.69237 2.68260 2.68165 2.66457 2.07406 2.66199 2.06507 2.66158 2.06671 2.07502 2.67352 2.06976 2.67726 2.07026 2.06902 2.67537 2.06803 2.07025 2.15785 1.85377 1.88056 1.85623 1.88122 1.80345 1.88327 1.88443 1.97647 1.98418 2.10289 2.12226 2.05592 2.04909 2.11295 2.05060 2.05999 2.05883 2.16413 2.05053 2.10497 2.12741 2.05850 2.09743 2.12696 1.99991 2.18560 2.09766 2.10191 2.11841 2.06287 2.09354 2.11561 2.07400 2.10300 2.13395 2.04593 2.07930 1.98741 2.21216 2.06430 2.11412 2.10473 2.08684 2.09902 2.09733 2.07783 2.07767 2.12769 2.08383 2.07935 2.11999 2.16333 2.00624 2.11199 2.10069 2.08524 2.09725 2.11028 2.08137 2.09153 2.08600 2.09787 2.09931 2.07551 2.11204 2.09563 2.14633 2.02293 2.11386 0.09567 2.23782 -2.23180 -0.08965 2.07269 -2.06834 -2.74189 0.37696 -0.37667 2.74218 1.58381 -1.58052 3.06244 3.09955 -0.03506 3.02263 -0.04756 -3.11148 0.03982 -0.03864 3.11266 -0.41238 2.82215 -3.00266 0.03282 -0.01429 3.06648 -0.02069 3.13181 3.12952 0.01244 0.01216 -3.10493 -3.13028 -0.01388 -0.01290 3.10350 -0.00022 -3.13993 3.11653 -0.02318 0.00163 3.13474 -3.11431 0.01880 3.13787 -0.00554 -0.01031 3.12945 -3.13937 0.01051 0.00956 -3.12374 0.66398 -2.37627 -2.45074 0.79219 3.13655 -0.00935 -0.03059 3.10669 -3.12788 0.07806 0.03975 -3.03750 -3.13285 0.00911 -0.00091 3.14104 3.13232 -0.00853 0.00066 -3.14019 0.00044 -3.14104 -3.14151 0.00019 0.00006 3.14148 3.14089 -0.00088 -0.00078 -3.14054 -3.13796 0.00546 0.00027 -3.14159 -3.14143 -0.00010 -0.00053 3.14133 3.14125 -0.00008 0.02816 -3.12489 -3.11525 0.01488</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">0.000098 0.000017 0.005711 0.001533</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.574879e-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="45">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 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 1 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 3 4 10 32 33 7 13 8 18 34 17 17 22 27 11 12 14 28 15 29 14 15 30 31 17 21 22 19 20 23 35 24 36 26 37 38 25 39 25 40 41 27 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.6293 1.629 1.8426 1.8812 1.0336 1.0336 1.3128 1.4334 1.3502 1.4173 1.032 1.4119 1.3406 1.3652 1.3652 1.404 1.4077 1.4092 1.0942 1.4056 1.0947 1.4215 1.4262 1.0941 1.0935 1.4898 1.4225 1.4247 1.4196 1.4191 1.41 1.0975 1.4087 1.0928 1.4085 1.0937 1.0981 1.4148 1.0953 1.4167 1.0955 1.0949 1.4157 1.0944 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">2 2 2 3 3 4 1 1 32 7 8 8 18 5 6 22 1 1 11 10 10 14 10 10 15 5 5 14 11 11 13 12 12 13 17 17 21 7 7 8 6 6 19 18 18 23 18 18 24 16 16 26 9 9 16 19 19 25 20 20 25 23 23 24 21 21 27 9 9 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 1 4 4 4 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">3 4 10 4 10 10 32 33 33 13 18 34 34 17 17 27 11 12 12 14 28 28 15 29 29 14 15 15 13 30 30 13 31 31 21 22 22 8 16 16 19 20 20 23 35 35 24 36 36 26 37 37 16 38 38 25 39 39 25 40 40 24 41 41 27 42 42 26 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">123.6416 106.2009 107.7504 106.3557 107.7845 103.3334 107.9278 108.006 113.276 113.6837 120.4868 121.5942 117.7984 117.4033 121.0626 117.4892 118.0206 117.9637 124.0019 117.4848 120.6097 121.8899 117.9378 120.1843 121.8616 114.5873 125.2236 120.1879 120.429 121.3662 118.2047 119.9523 121.217 118.8289 120.4901 122.2655 117.2276 119.1529 113.8653 126.7358 118.2735 121.1317 120.5924 119.5665 120.2655 120.1681 119.0503 119.0433 121.9064 119.3926 119.1428 121.4641 123.9482 114.9513 121.0093 120.3609 119.4754 120.1637 120.9106 119.2547 119.8347 119.5193 120.2005 120.2802 118.9179 121.0119 120.0701 122.9765 115.9038 121.1167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">2 2 3 3 10 10 2 2 3 3 4 4 13 7 7 18 34 8 8 34 34 5 5 6 6 27 27 22 22 1 1 12 12 1 1 11 11 10 10 28 28 10 10 29 29 5 5 15 15 5 5 14 14 21 21 22 22 17 17 22 22 17 17 21 21 6 6 20 20 6 6 19 19 18 18 35 35 18 18 36 36 16 16 37 37 19 19 39 39 20 20 40 40 21 21 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">4 4 4 4 4 4 10 10 10 10 10 10 7 13 13 8 8 18 18 18 18 17 17 17 17 22 22 27 27 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 25 25 25 25 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">32 33 32 33 32 33 11 12 11 12 11 12 17 14 15 17 17 19 20 19 20 8 16 7 16 16 38 26 43 14 28 14 28 15 29 15 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 7 8 7 8 26 37 26 37 9 38 9 38 23 35 23 35 24 36 24 36 25 39 25 39 25 40 25 40 27 42 27 42 24 41 24 41 23 41 23 41 9 43 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">5.4651 128.2763 -127.889 -5.0778 118.7394 -118.4494 -157.1244 21.5768 -21.5989 157.1023 90.7315 -90.5672 175.4768 177.6523 -1.9442 173.2156 -2.7044 -178.2782 2.2781 -2.2067 178.3497 -23.6072 161.7085 -172.0568 1.8747 -0.8291 175.7211 -1.1797 179.4532 179.3176 0.7266 0.7013 -177.8896 -179.3623 -0.8046 -0.7453 177.8124 -0.0108 -179.9021 178.5608 -1.3304 0.0955 179.6056 -178.4366 1.0735 179.7844 -0.321 -0.597 179.2977 -179.8726 0.6057 0.5519 -178.9698 38.1082 -136.0974 -140.3622 45.4321 179.6967 -0.5503 -1.7578 177.9952 -179.195 4.4546 2.2873 -174.0631 -179.4992 0.5204 -0.0524 179.9672 179.4684 -0.4878 0.0376 -179.9186 0.0256 -179.9689 -179.994 0.0115 0.004 179.9934 179.9588 -0.0517 -0.0436 -179.9366 -179.7907 0.3163 0.0153 -179.9982 -179.9903 -0.0038 -0.0303 179.9831 179.9803 -0.0062 1.6122 -179.0528 -178.4938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.575335"
                                 y3="0.789002"
                                 z3="0.248314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.872799"
                                 y3="1.29619"
                                 z3="1.572649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.287662"
                                 y3="-0.348744"
                                 z3="-0.296974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.888861"
                                 y3="2.092765"
                                 z3="-0.829071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.71921"
                                 y3="0.016261"
                                 z3="-0.387456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.434687"
                                 y3="0.291904"
                                 z3="-0.15177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.023723"
                                 y3="-0.737224"
                                 z3="0.31681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.095365"
                                 y3="0.299881"
                                 z3="-0.035989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.049394"
                                 y3="-3.996468"
                                 z3="-1.085081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.877461"
                                 y3="0.525857"
                                 z3="0.103616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.390259"
                                 y3="-0.370508"
                                 z3="-0.854911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.992791"
                                 y3="1.202251"
                                 z3="0.95107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.137572"
                                 y3="0.10519"
                                 z3="-0.133776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.018799"
                                 y3="-0.589147"
                                 z3="-0.982264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.617339"
                                 y3="0.996507"
                                 z3="0.84226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.893487"
                                 y3="-2.209492"
                                 z3="0.077473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.402353"
                                 y3="-0.814568"
                                 z3="0.07089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.130555"
                                 y3="1.546311"
                                 z3="-0.096082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.537826"
                                 y3="1.489644"
                                 z3="-0.040424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.458789"
                                 y3="2.781285"
                                 z3="-0.131399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.691267"
                                 y3="-3.043503"
                                 z3="1.187746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.56653"
                                 y3="-2.730441"
                                 z3="-1.048176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.262053"
                                 y3="2.682981"
                                 z3="-0.024475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.206467"
                                 y3="3.958877"
                                 z3="-0.11141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.604233"
                                 y3="3.916458"
                                 z3="-0.058245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.180052"
                                 y3="-4.351016"
                                 z3="1.151693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.856226"
                                 y3="-4.790392"
                                 z3="0.001191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.087546"
                                 y3="-0.915431"
                                 z3="-1.503199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.378642"
                                 y3="1.887657"
                                 z3="1.715792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.634334"
                                 y3="-1.284237"
                                 z3="-1.728024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.924212"
                                 y3="1.518907"
                                 z3="1.500884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.172754"
                                 y3="2.986043"
                                 z3="-0.433419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.443495"
                                 y3="1.906259"
                                 z3="-1.661369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.987054"
                                 y3="-0.571156"
                                 z3="-0.090181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.062754"
                                 y3="0.538472"
                                 z3="-0.013616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.369016"
                                 y3="2.815453"
                                 z3="-0.177563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.152481"
                                 y3="-2.669745"
                                 z3="2.061545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.720036"
                                 y3="-2.125779"
                                 z3="-1.951824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.350976"
                                 y3="2.64862"
                                 z3="0.015838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.693159"
                                 y3="4.920583"
                                 z3="-0.13915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.177298"
                                 y3="4.840778"
                                 z3="-0.044148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.036569"
                                 y3="-5.021128"
                                 z3="1.997232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.259568"
                                 y3="-5.808058"
                                 z3="-0.071209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H16N6O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.2965999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16N6O2S/c19-27(25,26)17-10-8-16(9-11-17)22-24-18(14-5-4-12-20-13-14)23-21-15-6-2-1-3-7-15/h1-13,21H,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,26,21,19,20,14,15,11,12,27,22,16,18,13,10,17,4,9,6,5,8,7,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,23.2,24.2,25.1,26.1/rA:43SO1O1NN2NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;;s1;s10;s10;s5;s11s13;s12s13;;s7s8s16;s6;s18;s18;s16;s9s16;s19;s20;s23s24;s21;s9s26;s11;s12;s14;s15;s4;s4;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.448995 0.000000 1.448867 2.524561 0.000000 1.720132 2.530425 2.530442 0.000000 5.941004 6.583835 6.579208 6.524683 0.000000 10.030340 10.498880 10.742452 10.501309 4.169699 0.000000 6.727383 7.254085 7.300168 7.513455 1.243958 3.638581 0.000000 8.689137 9.165605 9.409039 9.195636 2.850579 1.344341 2.385495 0.000000 10.831162 11.555331 10.990074 11.658182 5.548968 4.405639 4.693828 4.524310 0.000000 1.724227 2.594773 2.595085 2.714928 4.218044 8.319361 5.019920 6.977883 9.203231 0.000000 2.708528 3.851485 2.950714 3.508760 3.720847 7.884350 4.535862 6.571406 8.279432 1.399861 0.000000 2.708168 2.947818 3.849594 3.514134 3.730222 7.563889 4.462886 6.233314 8.986933 1.399403 2.427575 0.000000 4.506366 5.172305 5.172632 5.196983 1.443611 5.575415 2.319708 4.238540 6.680808 2.782141 2.412659 2.412938 0.000000 4.007813 4.993535 4.330197 4.710998 2.451209 6.566084 3.268027 5.276408 6.960127 2.424251 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2.427788 2.428353 8.081142 7.374881 1.398332 1.399420 0.000000 10.192776 10.678120 10.380483 11.300041 5.463315 4.982954 4.314296 4.800896 2.425823 8.642387 7.939766 8.305601 6.336567 6.762654 7.190738 2.412922 3.778811 6.335603 6.841718 7.358751 1.396353 2.759538 8.217251 8.646161 9.029955 0.000000 10.961070 11.583173 11.077707 11.959678 6.003224 5.117396 4.982157 5.146957 1.359270 9.385250 8.531110 9.150031 6.994495 7.289277 8.009714 2.755672 4.233885 6.464301 6.828731 7.596773 2.411776 2.329913 8.212894 8.853561 9.130406 1.404962 0.000000 2.861190 4.187987 2.572280 3.570494 4.603834 8.712776 5.383911 7.431278 8.710764 2.168710 1.097008 3.421477 3.408714 2.158135 3.906227 7.273784 6.678826 9.644353 10.991935 9.412087 7.597512 7.879479 11.997858 10.586531 11.821556 8.465794 8.965602 0.000000 2.861118 2.567322 4.185106 3.580446 4.617057 8.190380 5.273753 6.892208 9.881474 2.168509 3.421689 1.097024 3.408883 3.906819 2.158563 7.668789 6.589964 8.706655 10.078643 8.101605 7.838301 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2.487236 0.000000 10.534762 10.930033 10.678756 11.758349 6.217423 5.899259 5.041870 5.696541 3.402410 9.064140 8.430131 8.728006 6.945775 7.353679 7.694462 3.407528 4.669922 7.204026 7.668181 8.211664 2.164602 3.847417 9.016391 9.476039 9.840409 1.088381 2.170082 8.936598 9.432150 7.046930 7.661997 12.443250 12.298198 5.288094 7.152820 8.139549 2.512917 4.944210 9.539071 10.302720 10.888988 0.000000 11.846882 12.483488 11.878516 12.883632 7.060692 6.103007 6.053422 6.218000 2.086616 10.313112 9.418120 10.138353 8.006219 8.214922 9.037398 3.852007 5.329576 7.405807 7.645120 8.591864 3.418669 3.302498 9.006378 9.812811 10.003191 2.187194 1.097074 9.780731 10.989070 7.612363 9.111941 13.649203 13.288900 5.287224 6.938272 8.670025 4.340215 4.169771 9.394818 10.737614 11.041358 2.528524 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2421635 0.0668688 0.0544622</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.12035 -0.08366 -0.07618 -0.07271 -0.06040 -0.04790 -0.04404 -0.01995 0.00184 0.03693 0.04041 0.05934 0.06083 0.07110 0.08343 0.08647 0.08823 0.09704 0.09855 0.10038 0.11336 0.11616 0.12343 0.12751 0.13169 0.13228 0.13705 0.13816 0.14129 0.14411 0.15030 0.15478 0.16096 0.17659 0.18078 0.18454 0.19517 0.19955 0.20408 0.20964 0.21241 0.21874 0.22717 0.24744 0.25811 0.25965 0.26043 0.26481 0.26960 0.27121 0.27913 0.29039 0.29381 0.29898 0.30697 0.30730 0.31518 0.31867 0.32101 0.32240 0.32742 0.32901 0.33670 0.33926 0.34408 0.34598 0.34903 0.35441 0.36207 0.36687 0.36970 0.37291 0.37548 0.37845 0.38285 0.38468 0.38885 0.39397 0.39701 0.39881 0.40217 0.40755 0.40826 0.41399 0.41656 0.42246 0.42441 0.42792 0.42974 0.43610 0.44487 0.45012 0.45805 0.46387 0.47491 0.47845 0.48587 0.50486 0.51953 0.52124 0.54158 0.54827 0.55371 0.56286 0.57157 0.57504 0.58598 0.59420 0.59742 0.60119 0.60424 0.61263 0.61442 0.62449 0.62706 0.62933 0.63396 0.63883 0.64693 0.65149 0.65435 0.67126 0.68488 0.69674 0.70782 0.71546 0.71945 0.72519 0.74811 0.77295 0.78304 0.80701 0.81026 0.83403 0.83746 0.84350 0.84573 0.84925 0.88476 0.89802 0.90124 0.91161 0.91480 0.92081 0.93579 0.93899 0.94362 0.95605 0.96915 0.97773 0.98688 0.99242 0.99786 1.02103 1.03231 1.03469 1.05474 1.06766 1.10653 1.11284 1.12435 1.14146 1.16515 1.17218 1.17530 1.21070 1.24964 1.26480 1.29059 1.33167 1.33793 1.36411 1.41349 1.44625 1.46701 1.47646 1.48210 1.49689 1.50693 1.62838 5.02961 5.07584 5.17821 7.38538 22.26254 22.27761 22.30231 22.47209 22.52243 22.53077 22.54823 22.55121 22.55786 22.58540 22.62130 22.62954 22.63334 22.66980 22.68893 22.71186 22.77070 22.77402 31.37497 31.40455 31.44679 31.49765 31.52897 31.55178 41.53111 41.53171 191.64814</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="310">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             dataType="xsd:double"
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                  </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>
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                           </atom>
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                                 x3="7.17332"
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                                 z3="-1.651103">
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                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="6.901364"
                                 y3="1.964079"
                                 z3="1.056061">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.688221">
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                           </atom>
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                                 y3="-0.471664"
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                           </atom>
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                              </property>
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                                 y3="-0.624611"
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                                 x3="-5.525588"
                                 y3="1.472571"
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                                 x3="-3.441274"
                                 y3="2.672553"
                                 z3="-0.820468">
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                                 x3="-1.328399"
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                                 id="a24"
                                 x3="-4.191579"
                                 y3="3.845234"
                                 z3="-1.035329">
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                           </atom>
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                                 id="a25"
                                 x3="-5.599326"
                                 y3="3.847957"
                                 z3="-0.875959">
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                                 id="a26"
                                 x3="-1.878304"
                                 y3="-4.0574"
                                 z3="2.005197">
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                                 id="a27"
                                 x3="-3.013261"
                                 y3="-4.573334"
                                 z3="1.334381">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a28"
                                 x3="4.632554"
                                 y3="2.040576"
                                 z3="-1.888497">
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                              </property>
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                                 id="a29"
                                 x3="4.810352"
                                 y3="-1.100589"
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="2.093866"
                                 y3="1.761565"
                                 z3="-2.009875">
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                                 x3="2.277838"
                                 y3="-1.370437"
                                 z3="0.97751">
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                                 y3="2.782267"
                                 z3="0.634237">
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                                 y3="-0.551608"
                                 z3="0.077985">
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                              </property>
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                                 x3="-6.041518"
                                 y3="0.549643"
                                 z3="0.016959">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-2.355167"
                                 y3="2.651883"
                                 z3="-0.939364">
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                                 id="a37"
                                 x3="-0.450324"
                                 y3="-2.400312"
                                 z3="2.057905">
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                                 x3="-3.483461"
                                 y3="-2.352847"
                                 z3="-1.064631">
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                                 z3="1.650797">
                              <property dictRef="g:atomicType">
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                           </atom>
                        </atomArray>
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                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H16N6O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.2965999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16N6O2S/c19-27(25,26)17-10-8-16(9-11-17)22-24-18(14-5-4-12-20-13-14)23-21-15-6-2-1-3-7-15/h1-13,21H,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,26,21,19,20,14,15,11,12,27,22,16,18,13,10,17,4,9,6,5,8,7,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,23.2,24.2,25.1,26.1/rA:43SO1O1NN2NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;;s1;s10;s10;s5;s11s13;s12s13;;s7s8s16;s6;s18;s18;s16;s9s16;s19;s20;s23s24;s21;s9s26;s11;s12;s14;s15;s4;s4;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.629348 0.000000 1.629016 2.872166 0.000000 1.842552 2.779392 2.781934 0.000000 6.086971 6.787259 6.734350 6.764829 0.000000 10.086276 10.748214 10.732052 10.522108 4.060436 0.000000 6.799040 7.247004 7.641765 7.459963 1.312823 3.620567 0.000000 8.744009 9.414777 9.396649 9.229793 2.711613 1.350154 2.373759 0.000000 11.275899 11.350569 12.162576 12.069031 5.948749 4.262787 4.821070 4.506769 0.000000 1.881242 2.839512 2.839866 2.921104 4.206372 8.212815 4.947458 6.868097 9.520977 0.000000 2.827040 4.088449 3.098240 3.688257 3.715494 7.649104 4.753221 6.322784 9.447173 1.404043 0.000000 2.829157 3.097635 4.091455 3.688225 3.799632 7.669762 4.186520 6.347278 8.529996 1.407671 2.482618 0.000000 4.658397 5.378719 5.382720 5.399991 1.433405 5.461634 2.299988 4.112179 7.040457 2.777221 2.456767 2.451884 0.000000 4.135933 5.212827 4.487312 4.895642 2.402279 6.270541 3.568690 4.952076 8.260569 2.404893 1.409212 2.842866 1.421510 0.000000 4.137895 4.482824 5.219036 4.895413 2.539115 6.301446 2.783901 4.989648 7.205889 2.410660 2.852488 1.405602 1.426246 2.468561 0.000000 9.084766 9.324058 9.988363 9.754310 3.617818 2.928882 2.432089 2.531055 2.462920 7.279350 7.166521 6.347018 4.717695 5.968197 4.967405 0.000000 8.190006 8.658152 8.980597 8.797411 2.328737 2.342666 1.411859 1.340628 3.823318 6.326574 6.016811 5.594712 3.608077 4.730465 4.191141 1.489846 0.000000 10.817460 11.631360 11.353939 11.128156 4.935010 1.417347 4.765061 2.402814 5.509215 8.972468 8.258354 8.586577 6.296835 6.884126 7.277737 4.342463 3.635811 0.000000 12.222255 13.006185 12.773307 12.507942 6.308226 2.435196 6.020870 3.677490 5.789243 10.374349 9.677341 9.942743 7.684094 8.301793 8.612987 5.165306 4.774594 1.419573 0.000000 10.319594 11.300128 10.724731 10.535344 4.794703 2.470283 4.988373 2.836851 6.717191 8.537374 7.674441 8.358727 6.030032 6.348745 7.161429 5.220909 4.173809 1.419056 2.465629 0.000000 8.935636 8.962346 10.023489 9.540874 4.214431 4.149084 2.902239 3.692618 2.841401 7.243691 7.400474 6.112904 4.994041 6.373861 4.836122 1.422459 2.528557 5.519384 6.292352 6.365849 0.000000 10.312854 10.542285 11.127182 11.078047 4.710924 3.074774 3.670928 3.178910 1.365212 8.501896 8.305153 7.618083 5.900875 7.058480 6.246684 1.424708 2.552588 4.402795 4.924894 5.503942 2.430560 0.000000 13.081862 13.977084 13.542911 13.270844 7.334927 3.726872 7.205467 4.846574 7.171919 11.271525 10.474167 10.956953 8.664866 9.125777 9.677652 6.547483 6.043652 2.445141 1.410029 2.837528 7.665163 6.325150 0.000000 11.337024 12.416028 11.644640 11.444039 6.089393 3.744094 6.371146 4.244065 7.930788 9.619115 8.670517 9.551887 7.247376 7.405630 8.419417 6.587258 5.580685 2.437072 2.825541 1.408653 7.721705 6.778503 2.446184 0.000000 12.684331 13.713714 13.031204 12.788626 7.249896 4.242567 7.362709 5.080935 8.138734 10.938983 10.030790 10.789502 8.482502 8.739066 9.600067 7.165006 6.387733 2.825606 2.450768 2.458016 8.300508 7.138547 1.414751 1.416742 0.000000 10.042439 9.904303 11.176295 10.688389 5.578271 5.106256 4.271201 4.897814 2.443749 8.428074 8.679598 7.223068 6.312892 7.701928 6.029631 2.444115 3.813116 6.456071 7.006651 7.464552 1.408452 2.766107 8.398147 8.777680 9.200095 0.000000 11.141264 11.051070 12.172498 11.879185 6.286497 5.108226 5.033822 5.185017 1.365162 9.473107 9.596203 8.342107 7.195391 8.522382 7.095086 2.791172 4.280829 6.406612 6.742576 7.571621 2.432379 2.334096 8.133746 8.824752 9.082482 1.415736 0.000000 2.934470 4.407439 2.634939 3.718033 4.595460 8.396247 5.724687 7.102471 10.397881 2.175577 1.094198 3.463935 3.459952 2.193706 3.946021 8.132608 6.922937 8.884589 10.300795 8.168647 8.442872 9.221804 10.998570 9.047100 10.439504 9.733317 10.610808 0.000000 2.928963 2.626291 4.402408 3.710451 4.719630 8.436231 4.895217 7.147331 8.909145 2.174762 3.460799 1.094736 3.457578 3.936757 2.190592 6.844413 6.279409 9.420520 10.741403 9.276477 6.395824 8.124125 11.800413 10.492797 11.695894 7.367635 8.562662 4.346278 0.000000 5.014864 6.200321 5.106085 5.705524 2.557630 5.970128 3.860217 4.730493 8.372581 3.413359 2.188162 3.936385 2.165164 1.094119 3.446731 6.134015 4.780564 6.410760 7.819293 5.734315 6.758174 7.096947 8.537030 6.693148 8.051335 8.109211 8.797599 2.556857 5.030455 0.000000 5.011840 5.094017 6.201808 5.701067 2.788451 6.037422 2.492015 4.809716 6.448462 3.416710 3.945612 2.182838 2.175795 3.449837 1.093528 4.302287 3.807002 7.143171 8.399449 7.230957 3.937515 5.613762 9.554193 8.550327 9.628951 5.054644 6.195292 5.039216 2.550299 4.332176 0.000000 2.374009 2.681733 3.487136 1.033643 7.398019 11.111342 7.958467 9.829272 12.417898 3.575060 4.549616 4.051705 6.030920 5.705216 5.318354 10.154594 9.306339 11.778349 13.138261 11.259152 9.802067 11.503359 13.944058 12.202398 13.519111 10.870577 12.118403 4.683183 3.790794 6.584802 5.985101 0.000000 2.375030 3.488088 2.686468 1.033611 7.365450 11.097606 8.173998 9.814684 12.868770 3.573548 4.050069 4.548984 6.029950 5.318636 5.705056 10.524096 9.484557 11.609774 12.995382 10.910697 10.398216 11.826724 13.679032 11.731202 13.101815 11.585277 12.745094 3.796824 4.675711 5.990501 6.580861 1.726597 0.000000 10.694296 11.232288 11.415991 11.175912 4.684261 1.032032 3.995725 2.085189 3.427539 8.821104 8.367188 8.150463 6.066949 7.006313 6.753340 2.607953 2.597004 2.106728 2.593429 3.384506 3.779831 2.413051 3.998105 4.542370 4.796586 4.502293 4.314922 9.172722 8.831777 6.794284 6.339347 11.707056 11.809198 0.000000 12.717445 13.387730 13.345807 13.061339 6.717293 2.661127 6.232153 4.008431 5.136667 10.851229 10.251259 10.299276 8.114587 8.868775 8.929013 4.946651 4.882155 2.188672 1.097534 3.459667 6.007427 4.484594 2.179030 3.923073 3.445535 6.519992 6.095149 10.944837 11.030925 8.471203 8.591918 13.640898 13.611521 2.370077 0.000000 9.261273 10.282140 9.638782 9.494113 3.908356 2.694732 4.308870 2.501480 6.827320 7.496180 6.599127 7.392086 5.059848 5.288657 6.250177 5.026219 3.762384 2.171078 3.446831 1.092790 6.121264 5.526697 3.930065 2.192191 3.458204 7.342502 7.603076 7.078334 8.344221 4.661820 6.427924 10.242049 9.853954 3.717638 4.350074 0.000000 8.105640 8.107705 9.284283 8.608073 3.890573 4.593093 2.631255 3.909902 3.934903 6.470687 6.749854 5.280872 4.427306 5.838508 4.070688 2.175930 2.730855 5.895109 6.797853 6.554752 1.093656 3.425195 8.114520 7.910242 8.611658 2.188116 3.437174 7.818646 5.501119 6.351453 3.109785 8.822157 9.490320 4.420583 6.642978 6.175494 0.000000 10.633878 10.984736 11.308190 11.444553 4.819437 2.761352 4.011808 3.050586 2.081901 8.793731 8.430196 8.052979 6.114378 7.118611 6.676315 2.201688 2.805192 3.937823 4.407263 5.031505 3.439415 1.098060 5.755160 6.238469 6.554575 3.860813 3.302561 9.265562 8.665157 6.994888 6.190964 11.950984 12.127851 2.182170 4.017206 5.131868 4.353437 0.000000 14.155421 15.025189 14.632357 14.336943 8.365568 4.602711 8.163007 5.808508 7.624523 12.338640 11.559313 11.987802 9.711492 10.206045 10.690754 7.291525 6.941239 3.436241 2.169700 3.932792 8.369912 6.930015 1.095268 3.441490 2.181358 8.972163 8.591744 12.091665 12.808530 9.624027 10.517077 14.994920 14.754454 4.692195 2.500513 5.025288 8.884979 6.356703 0.000000 11.168862 12.354873 11.367196 11.197668 6.350383 4.631522 6.824453 4.904047 8.864933 9.538000 8.503835 9.622110 7.368545 7.326986 8.596998 7.359999 6.219206 3.428854 3.921071 2.166289 8.467006 7.658762 3.439197 1.095530 2.179831 9.601319 9.733559 8.760419 10.599689 6.539122 8.854368 12.000252 11.393120 5.506551 5.018603 2.521763 8.556577 7.125574 4.348027 0.000000 13.496072 14.586585 13.780673 13.534578 8.232073 5.337418 8.408214 6.153795 9.189595 11.793752 10.836824 11.713960 9.420205 9.584664 10.564994 8.259285 7.468515 3.920479 3.442523 3.448084 9.385312 8.215345 2.181427 2.184076 1.094875 10.275533 10.141749 11.175019 12.636265 8.847786 10.637008 14.285549 13.790863 5.873614 4.349524 4.364509 9.680867 7.609205 2.515844 2.513840 0.000000 10.179489 9.890128 11.416436 10.769544 6.265739 6.090718 4.965618 5.829752 3.421325 8.682287 9.094295 7.389944 6.821321 8.237212 6.323039 3.445528 4.708615 7.416816 7.960220 8.390716 2.183941 3.859689 9.333026 9.696990 10.128509 1.094354 2.180486 10.173229 7.375488 8.753659 5.272460 10.847817 11.711384 5.509085 7.464964 8.235794 2.543140 4.953264 9.889435 10.498638 11.194662 0.000000 12.052820 11.868272 13.112976 12.806982 7.365040 6.084945 6.108900 6.251304 2.090590 10.432576 10.613122 9.261552 8.235471 9.571693 8.061646 3.886042 5.375364 7.329493 7.530046 8.550463 3.435564 3.308308 8.892400 9.762037 9.924945 2.192608 1.095528 11.635511 9.406405 9.868105 7.124526 12.998743 13.696124 5.225310 6.781487 8.639249 4.362241 4.166481 9.253242 10.703280 10.961989 2.530277 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2417846 0.0660832 0.0534376</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= 285 285 285 285 285 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 19701 NPrTT= 101190 LenC2= 14526 LenP2D= 44016.</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= 310 RedAO= T EigKep= 7.36D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 283 283 283 283 283 MxSgAt= 43 MxSgA2= 43.</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">-1569.95102857210</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1569.47734119279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.473687379312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.81156223961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.665778953176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.33146063560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.519898395987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.37927521381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047814578214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.55979043101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180515217202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.58447051104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024680080027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59411995482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009649443781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59529030707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001170352252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59551871031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228403235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59555149755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032787241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59556104063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009543080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59556485702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003816392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59550584521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059011812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59551566795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009822740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59551338121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002286739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59551602239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002641180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59551610731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59551610922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59551610933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59551610943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.59551610947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1570.59551611</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">1.566083836746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.294795635727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.849361918740e+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">IVT=      310656 IEndB=      310656 NGot=   939524096 MDV=   939326491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326491 LenY=   939229950</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">Fock matrices will be formed incrementally for  20 cycles.</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">-2.24442873e+00 3.90014408e-01 -3.14375392e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">16 8 8 7 7 7 7 7 7 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060610932 0.065631840 -0.070979473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033950967 0.062909936 0.168640358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.086702719 -0.146141627 -0.068853687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011073150 0.035583669 -0.028903105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029068320 0.036387074 -0.034122064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008012466 0.017506968 0.005895152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033717093 -0.039248925 0.034129541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012407471 0.002383400 -0.007305017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005094060 -0.005285330 -0.009422000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057205946 -0.008816639 -0.004369043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009496451 -0.008734643 -0.010046135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005322771 0.010710425 0.011418549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017117705 -0.000847415 -0.000268013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002291231 -0.000686524 -0.002317668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002952521 0.000279930 0.001774082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001220562 0.012964272 -0.001853769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014215144 0.001596898 0.001734144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002334740 -0.022266567 -0.001917285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001168895 -0.000322189 -0.000489177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012638603 -0.002818849 -0.000497221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006192408 0.000490930 0.009566337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004653831 0.000253753 -0.002861964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011724612 -0.001419877 0.000582838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003814870 0.008096540 0.000147809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005885779 0.010351201 0.000125820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000298996 -0.007670308 0.004860607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003705843 -0.005637515 -0.002653427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000514975 0.000497130 0.001749991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114187 -0.001392026 -0.000639584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001683260 -0.001131529 -0.002019099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002343614 0.001358057 0.001099755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005538821 0.004569808 0.011933574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001384985 -0.011984312 -0.006894952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000818151 -0.003425353 -0.001767126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002046693 -0.006749346 0.000130165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844487 -0.002477108 0.000010303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000613129 0.001122175 0.000478810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491933 -0.000338028 0.000691873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003685881 -0.000148105 0.000229609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001849650 0.002833490 -0.000125510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002865850 0.004212113 0.000026556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096458 -0.003038310 0.002747539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349509 0.000840915 0.000331907</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.168640358</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027398749</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">-1570.68354937408</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68357955061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030176534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68357444132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005109287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68358019704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005755721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68358034481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68358036391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68358036679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68358036693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68358036709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68358036713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1570.68358037</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">1.564136722306e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.227319718532e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.817229382784e+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">IVT=      310656 IEndB=      310656 NGot=   939524096 MDV=   939326491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326491 LenY=   939229950</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">Fock matrices will be formed incrementally for  20 cycles.</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="310">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                     <array dataType="xsd:string" dictRef="x:label" size="310">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="310">-88.312800 -18.770909 -18.770865 -14.094867 -14.065718 -14.054421 -14.049522 -14.034424 -14.020832 -9.984530 -9.970550 -9.968092 -9.960876 -9.959376 -9.956381 -9.952994 -9.943414 -9.942103 -9.941437 -9.937725 -9.933939 -9.933074 -9.927291 -9.924024 -9.921512 -9.918192 -9.917473 -7.903579 -5.923227 -5.922183 -5.920588 -0.984398 -0.981210 -0.950910 -0.888477 -0.885984 -0.829902 -0.822174 -0.811404 -0.783122 -0.754488 -0.741643 -0.721493 -0.709536 -0.694496 -0.691732 -0.666634 -0.633757 -0.605075 -0.596798 -0.585706 -0.581468 -0.568797 -0.551757 -0.537511 -0.514977 -0.505229 -0.492988 -0.481974 -0.479685 -0.459899 -0.454632 -0.453300 -0.450699 -0.435826 -0.419636 -0.418513 -0.413930 -0.409993 -0.406857 -0.403362 -0.395650 -0.390569 -0.386670 -0.379753 -0.376121 -0.372898 -0.357125 -0.352263 -0.339303 -0.334171 -0.331883 -0.328490 -0.319701 -0.293505 -0.277177 -0.275767 -0.260642 -0.258133 -0.256737 -0.256223 -0.251266 -0.247322 -0.245556 -0.242444 -0.234420 -0.222429 -0.201383 -0.189402 -0.138140 -0.090528 -0.087192 -0.081824 -0.066958 -0.061123 -0.053337 -0.040947 -0.018840 -0.007383 -0.003322 0.006227 0.039240 0.053467 0.064106 0.080262 0.084317 0.085257 0.088401 0.097779 0.111990 0.115196 0.120077 0.120956 0.122716 0.129890 0.137140 0.138509 0.140267 0.144846 0.148923 0.152205 0.154802 0.170056 0.173948 0.186171 0.192632 0.202386 0.203763 0.207942 0.211418 0.217272 0.228981 0.242133 0.250256 0.255873 0.258538 0.261562 0.262632 0.268560 0.272037 0.285655 0.289392 0.292743 0.309359 0.310633 0.313635 0.316056 0.319178 0.321076 0.327942 0.330422 0.331299 0.333163 0.342550 0.344240 0.349636 0.356854 0.360008 0.363470 0.366513 0.370245 0.374285 0.375694 0.378455 0.384031 0.387238 0.388734 0.393025 0.396079 0.398455 0.401978 0.405341 0.409339 0.414022 0.420683 0.421741 0.421877 0.431546 0.435318 0.438788 0.439095 0.453970 0.458765 0.464069 0.474182 0.488270 0.493402 0.505762 0.520766 0.530953 0.537597 0.544212 0.550461 0.558576 0.563807 0.583805 0.585838 0.591267 0.596948 0.599189 0.608431 0.610775 0.612593 0.618697 0.624604 0.626977 0.630170 0.633961 0.644330 0.657199 0.668581 0.684052 0.691314 0.694255 0.704390 0.714643 0.736804 0.760124 0.779409 0.791381 0.803060 0.811950 0.829659 0.831607 0.839498 0.869613 0.877622 0.890103 0.897070 0.906195 0.914789 0.919556 0.924028 0.931108 0.935732 0.940255 0.957507 0.965161 0.978810 0.985593 1.003840 1.010446 1.021737 1.032913 1.050625 1.057392 1.080221 1.105528 1.119240 1.124999 1.137061 1.161721 1.170029 1.182729 1.231016 1.252115 1.257449 1.287000 1.318106 1.341402 1.372363 1.395462 1.423821 1.460474 1.466635 1.481076 1.511769 1.514373 1.541093 5.032071 5.050612 5.093195 7.345613 22.251485 22.258785 22.300849 22.467188 22.514907 22.521192 22.541326 22.547724 22.554491 22.584629 22.604762 22.616406 22.633110 22.657632 22.682270 22.701743 22.751117 22.751794 31.376374 31.417551 31.463527 31.495983 31.530804 31.575999 41.425934 41.435722 191.585195</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="310">121.098353 29.118931 29.118944 22.044886 22.045765 22.045257 22.045830 22.047640 22.046528 15.954001 15.956409 15.953322 15.954374 15.954984 15.955757 15.953932 15.954689 15.954469 15.954629 15.954983 15.954409 15.954539 15.955102 15.956243 15.956014 15.956241 15.954839 18.407686 17.469944 17.476187 17.477321 2.555030 2.027776 2.100215 2.839804 1.829843 1.768508 2.088909 1.615387 1.644140 1.748533 1.842949 1.685398 1.636005 1.697453 1.811025 1.951315 2.184475 1.763092 1.652560 1.558380 1.519970 1.724633 1.709278 1.647883 1.313993 1.271947 1.481836 1.436170 1.464364 1.511677 1.615170 1.823922 1.499672 1.704508 1.296122 1.360590 1.419944 1.328547 1.212326 1.327078 2.519043 1.194212 1.255864 1.541116 1.253700 1.462662 1.294183 1.387353 1.586603 1.396891 1.262820 1.517288 1.367380 1.325370 1.959596 1.287030 1.340325 1.249096 1.968039 2.035922 1.444782 2.207326 2.342955 1.151274 1.932443 1.863487 1.748901 1.870064 1.867849 1.802129 3.136275 1.636442 1.626290 1.927869 1.383558 1.697543 2.249685 2.658110 2.377879 2.764472 1.521157 1.265349 1.848993 1.437277 1.544291 1.651936 1.692233 1.335321 1.653827 1.550005 1.273762 1.346711 1.329844 1.415415 1.533707 1.513684 1.607241 1.483130 1.604506 1.437357 1.770500 1.465385 1.845874 1.624360 1.017571 1.431930 1.567059 0.968212 1.244735 1.581794 1.486237 1.448128 1.850188 1.364889 1.259241 1.458433 1.381561 1.400586 1.537238 1.945944 1.437613 1.546607 1.518921 1.755639 1.574172 1.575843 1.501909 1.425718 1.624650 1.655028 1.688730 1.676867 1.947133 1.916812 1.554318 1.974647 1.595575 1.482302 1.672742 1.585419 2.152381 1.724447 2.084297 1.633855 2.005209 2.208486 2.143022 1.734991 1.805280 2.169402 1.964901 1.840764 2.198846 2.037935 2.076280 2.313655 2.368180 2.139035 2.171624 2.221177 2.042777 1.544455 2.098987 1.675822 2.370077 2.438222 2.199413 2.443077 2.162636 2.499925 2.372073 2.421397 2.281802 2.457453 2.469925 2.491997 2.436266 3.084577 2.126792 2.889055 2.733762 2.557612 2.621320 2.495671 2.069196 1.920864 2.022681 1.982981 2.058485 2.216573 2.462331 2.640486 2.615663 2.428373 2.243904 2.185617 2.493541 2.497644 2.403438 2.634419 2.562563 2.565565 2.549682 2.404496 2.852891 2.830350 2.883640 2.889428 2.831627 2.621930 2.789097 2.664757 2.740049 2.867471 2.894854 2.861881 2.953403 3.053281 2.942884 2.986660 2.998982 2.922708 3.030184 2.968215 2.745252 2.824527 3.076256 2.942549 2.905862 2.692968 2.668091 2.621499 2.698960 2.720831 2.766476 2.769967 2.770233 2.932474 3.070334 3.490121 4.742162 3.350896 3.968717 2.951299 3.553354 4.109797 4.328083 4.356622 13.820186 13.869443 13.880976 29.740293 57.410116 57.411048 57.410915 57.411160 57.410660 57.408881 57.405514 57.406923 57.401198 57.403719 57.394509 57.392329 57.390825 57.396010 57.396119 57.385418 57.383526 57.381133 80.077878 80.095228 80.089800 80.067676 80.048714 80.041675 105.855743 105.853858 495.364488</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.564136722306D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9130.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T20:07:42.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O N N N N N N C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">1.133881 -0.565606 -0.565059 -0.818493 -0.089817 -0.429074 -0.060632 0.072150 0.009502 -0.107396 -0.202492 -0.206006 0.374659 -0.375989 -0.370744 0.280021 -0.177796 0.472329 -0.428340 -0.362013 -0.282183 -0.470803 -0.191935 -0.193241 -0.259621 -0.179502 -0.329912 0.277619 0.277112 0.258406 0.259568 0.346298 0.346353 0.302985 0.231610 0.280782 0.274346 0.277128 0.230915 0.232953 0.235421 0.242434 0.250182</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-14.05442 -14.04952 -14.03442 -14.02083 -9.98453 -9.97055 -9.96809 -9.96088 -9.95938 -9.95638 -9.95299 -9.94341 -9.94210 -9.94144 -9.93773 -9.93394 -9.93307 -9.92729 -9.92402 -9.92151 -9.91819 -9.91747 -7.90358 -5.92323 -5.92218 -5.92059 -0.98440 -0.98121 -0.95091 -0.88848 -0.88598 -0.82990 -0.82217 -0.81140 -0.78312 -0.75449 -0.74164 -0.72149 -0.70954 -0.69450 -0.69173 -0.66663 -0.63376 -0.60508 -0.59680 -0.58571 -0.58147 -0.56880 -0.55176 -0.53751 -0.51498 -0.50523 -0.49299 -0.48197 -0.47969 -0.45990 -0.45463 -0.45330 -0.45070 -0.43583 -0.41964 -0.41851 -0.41393 -0.40999 -0.40686 -0.40336 -0.39565 -0.39057 -0.38667 -0.37975 -0.37612 -0.37290 -0.35713 -0.35226 -0.33930 -0.33417 -0.33188 -0.32849 -0.31970 -0.29351 -0.27718 -0.27577 -0.26064 -0.25813 -0.25674 -0.25622 -0.25127 -0.24732 -0.24556 -0.24244 -0.23442 -0.22243 -0.20138 -0.18940</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.13814 -0.09053 -0.08719 -0.08182 -0.06696 -0.06112 -0.05334 -0.04095 -0.01884 -0.00738 -0.00332 0.00623 0.03924 0.05347 0.06411 0.08026 0.08432 0.08526 0.08840 0.09778 0.11199 0.11520 0.12008 0.12096 0.12272 0.12989 0.13714 0.13851 0.14027 0.14485 0.14892 0.15220 0.15480 0.17006 0.17395 0.18617 0.19263 0.20239 0.20376 0.20794 0.21142 0.21727 0.22898 0.24213 0.25026 0.25587 0.25854 0.26156 0.26263 0.26856 0.27204 0.28566 0.28939 0.29274 0.30936 0.31063 0.31364 0.31606 0.31918 0.32108 0.32794 0.33042 0.33130 0.33316 0.34255 0.34424 0.34964 0.35685 0.36001 0.36347 0.36651 0.37025 0.37428 0.37569 0.37845 0.38403 0.38724 0.38873 0.39302 0.39608 0.39845 0.40198 0.40534 0.40934 0.41402 0.42068 0.42174 0.42188 0.43155 0.43532 0.43879 0.43910 0.45397 0.45876 0.46407 0.47418 0.48827 0.49340 0.50576 0.52077 0.53095 0.53760 0.54421 0.55046 0.55858 0.56381 0.58380 0.58584 0.59127 0.59695 0.59919 0.60843 0.61077 0.61259 0.61870 0.62460 0.62698 0.63017 0.63396 0.64433 0.65720 0.66858 0.68405 0.69131 0.69425 0.70439 0.71464 0.73680 0.76012 0.77941 0.79138 0.80306 0.81195 0.82966 0.83161 0.83950 0.86961 0.87762 0.89010 0.89707 0.90619 0.91479 0.91956 0.92403 0.93111 0.93573 0.94026 0.95751 0.96516 0.97881 0.98559 1.00384 1.01045 1.02174 1.03291 1.05062 1.05739 1.08022 1.10553 1.11924 1.12500 1.13706 1.16172 1.17003 1.18273 1.23102 1.25212 1.25745 1.28700 1.31811 1.34140 1.37236 1.39546 1.42382 1.46047 1.46664 1.48108 1.51177 1.51437 1.54109 5.03207 5.05061 5.09320 7.34561 22.25148 22.25878 22.30085 22.46719 22.51491 22.52119 22.54133 22.54772 22.55449 22.58463 22.60476 22.61641 22.63311 22.65763 22.68227 22.70174 22.75112 22.75179 31.37637 31.41755 31.46353 31.49598 31.53080 31.57600 41.42593 41.43572 191.58520</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="310">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="310">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|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="310">-88.31280 -18.77091 -18.77086 -14.09487 -14.06572 -14.05442 -14.04952 -14.03442 -14.02083 -9.98453 -9.97055 -9.96809 -9.96088 -9.95938 -9.95638 -9.95299 -9.94341 -9.94210 -9.94144 -9.93773 -9.93394 -9.93307 -9.92729 -9.92402 -9.92151 -9.91819 -9.91747 -7.90358 -5.92323 -5.92218 -5.92059 -0.98440 -0.98121 -0.95091 -0.88848 -0.88598 -0.82990 -0.82217 -0.81140 -0.78312 -0.75449 -0.74164 -0.72149 -0.70954 -0.69450 -0.69173 -0.66663 -0.63376 -0.60508 -0.59680 -0.58571 -0.58147 -0.56880 -0.55176 -0.53751 -0.51498 -0.50523 -0.49299 -0.48197 -0.47969 -0.45990 -0.45463 -0.45330 -0.45070 -0.43583 -0.41964 -0.41851 -0.41393 -0.40999 -0.40686 -0.40336 -0.39565 -0.39057 -0.38667 -0.37975 -0.37612 -0.37290 -0.35713 -0.35226 -0.33930 -0.33417 -0.33188 -0.32849 -0.31970 -0.29351 -0.27718 -0.27577 -0.26064 -0.25813 -0.25674 -0.25622 -0.25127 -0.24732 -0.24556 -0.24244 -0.23442 -0.22243 -0.20138 -0.18940 -0.13814 -0.09053 -0.08719 -0.08182 -0.06696 -0.06112 -0.05334 -0.04095 -0.01884 -0.00738 -0.00332 0.00623 0.03924 0.05347 0.06411 0.08026 0.08432 0.08526 0.08840 0.09778 0.11199 0.11520 0.12008 0.12096 0.12272 0.12989 0.13714 0.13851 0.14027 0.14485 0.14892 0.15220 0.15480 0.17006 0.17395 0.18617 0.19263 0.20239 0.20376 0.20794 0.21142 0.21727 0.22898 0.24213 0.25026 0.25587 0.25854 0.26156 0.26263 0.26856 0.27204 0.28566 0.28939 0.29274 0.30936 0.31063 0.31364 0.31606 0.31918 0.32108 0.32794 0.33042 0.33130 0.33316 0.34255 0.34424 0.34964 0.35685 0.36001 0.36347 0.36651 0.37025 0.37428 0.37569 0.37845 0.38403 0.38724 0.38873 0.39302 0.39608 0.39845 0.40198 0.40534 0.40934 0.41402 0.42068 0.42174 0.42188 0.43155 0.43532 0.43879 0.43910 0.45397 0.45876 0.46407 0.47418 0.48827 0.49340 0.50576 0.52077 0.53095 0.53760 0.54421 0.55046 0.55858 0.56381 0.58380 0.58584 0.59127 0.59695 0.59919 0.60843 0.61077 0.61259 0.61870 0.62460 0.62698 0.63017 0.63396 0.64433 0.65720 0.66858 0.68405 0.69131 0.69425 0.70439 0.71464 0.73680 0.76012 0.77941 0.79138 0.80306 0.81195 0.82966 0.83161 0.83950 0.86961 0.87762 0.89010 0.89707 0.90619 0.91479 0.91956 0.92403 0.93111 0.93573 0.94026 0.95751 0.96516 0.97881 0.98559 1.00384 1.01045 1.02174 1.03291 1.05062 1.05739 1.08022 1.10553 1.11924 1.12500 1.13706 1.16172 1.17003 1.18273 1.23102 1.25212 1.25745 1.28700 1.31811 1.34140 1.37236 1.39546 1.42382 1.46047 1.46664 1.48108 1.51177 1.51437 1.54109 5.03207 5.05061 5.09320 7.34561 22.25148 22.25878 22.30085 22.46719 22.51491 22.52119 22.54133 22.54772 22.55449 22.58463 22.60476 22.61641 22.63311 22.65763 22.68227 22.70174 22.75112 22.75179 31.37637 31.41755 31.46353 31.49598 31.53080 31.57600 41.42593 41.43572 191.58520</array>
                        <matrix cols="310"
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                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2965999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H16N6O2S/c19-27(25,26)17-10-8-16(9-11-17)22-24-18(14-5-4-12-20-13-14)23-21-15-6-2-1-3-7-15/h1-13,21H,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,26,21,19,20,14,15,11,12,27,22,16,18,13,10,17,4,9,6,5,8,7,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,23.2,24.2,25.1,26.1/rA:43SO1O1NN2NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;;s1;s10;s10;s5;s11s13;s12s13;;s7s8s16;s6;s18;s18;s16;s9s16;s19;s20;s23s24;s21;s9s26;s11;s12;s14;s15;s4;s4;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257761</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H16N6O2S)]</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="6.67202"
                        y3="0.69691"
                        z3="-0.26177"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.28485"
                        y3="-0.69154"
                        z3="0.33105"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.17332"
                        y3="1.38403"
                        z3="-1.6511"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.90136"
                        y3="1.96408"
                        z3="1.05606"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.62589"
                        y3="0.13684"
                        z3="-0.68822"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.40539"
                        y3="0.27592"
                        z3="-0.22286"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.04457"
                        y3="-0.79158"
                        z3="0.03539"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.05996"
                        y3="0.24356"
                        z3="-0.33089"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.58605"
                        y3="-3.95556"
                        z3="0.26017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.80315"
                        y3="0.5041"
                        z3="-0.35772"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.10089"
                        y3="1.32259"
                        z3="-1.25675"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.19757"
                        y3="-0.47166"
                        z3="0.45634"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.04775"
                        y3="0.1948"
                        z3="-0.51621"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.70319"
                        y3="1.15849"
                        z3="-1.33008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.80274"
                        y3="-0.62461"
                        z3="0.37416"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.92303"
                        y3="-2.15169"
                        z3="0.47551"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.3655"
                        y3="-0.85395"
                        z3="0.00151"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.11535"
                        y3="1.48335"
                        z3="-0.43951"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.52559"
                        y3="1.47257"
                        z3="-0.27732"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.44127"
                        y3="2.67255"
                        z3="-0.82047"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.3284"
                        y3="-2.83518"
                        z3="1.57215"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.03788"
                        y3="-2.77605"
                        z3="-0.15464"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.26019"
                        y3="2.65602"
                        z3="-0.49639"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.19158"
                        y3="3.84523"
                        z3="-1.03533"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.59933"
                        y3="3.84796"
                        z3="-0.87596"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.8783"
                        y3="-4.0574"
                        z3="2.0052"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.01326"
                        y3="-4.57333"
                        z3="1.33438"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.63255"
                        y3="2.04058"
                        z3="-1.8885"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.81035"
                        y3="-1.10059"
                        z3="1.1101"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.09387"
                        y3="1.76157"
                        z3="-2.00988"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.27784"
                        y3="-1.37044"
                        z3="0.97751"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.44367"
                        y3="1.5316"
                        z3="1.8224"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.37146"
                        y3="2.78227"
                        z3="0.63424"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.94371"
                        y3="-0.55161"
                        z3="0.07799"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.04152"
                        y3="0.54964"
                        z3="0.01696"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.35517"
                        y3="2.65188"
                        z3="-0.93936"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.45032"
                        y3="-2.40031"
                        z3="2.0579"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.48346"
                        y3="-2.35285"
                        z3="-1.06463"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.34813"
                        y3="2.64615"
                        z3="-0.37033"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.67459"
                        y3="4.76524"
                        z3="-1.32943"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.17232"
                        y3="4.76541"
                        z3="-1.04536"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.44277"
                        y3="-4.60495"
                        z3="2.84669"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.47937"
                        y3="-5.51291"
                        z3="1.6508"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
               </bondArray>
               <formula concise="C18H16N6O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2965999999997</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/C18H16N6O2S/c19-27(25,26)17-10-8-16(9-11-17)22-24-18(14-5-4-12-20-13-14)23-21-15-6-2-1-3-7-15/h1-13,21H,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,26,21,19,20,14,15,11,12,27,22,16,18,13,10,17,4,9,6,5,8,7,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,23.2,24.2,25.1,26.1/rA:43SO1O1NN2NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;;s1;s10;s10;s5;s11s13;s12s13;;s7s8s16;s6;s18;s18;s16;s9s16;s19;s20;s23s24;s21;s9s26;s11;s12;s14;s15;s4;s4;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;/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-19944.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=000257761-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257761</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 16 16 14 14 14 14 14 14 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 2 2 2 2 2 2 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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">0.000201 0.000049 0.162729 0.026363</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">-1.667968e-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">2275.2700564833</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">724</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">99</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="6.672019"
                                 y3="0.696906"
                                 z3="-0.261767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.284852"
                                 y3="-0.691539"
                                 z3="0.331048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.17332"
                                 y3="1.384027"
                                 z3="-1.651103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.901364"
                                 y3="1.964079"
                                 z3="1.056061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.62589"
                                 y3="0.136835"
                                 z3="-0.688221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.405392"
                                 y3="0.275915"
                                 z3="-0.222859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.044573"
                                 y3="-0.791584"
                                 z3="0.035388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.059956"
                                 y3="0.243562"
                                 z3="-0.330892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.586052"
                                 y3="-3.955563"
                                 z3="0.260166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.803145"
                                 y3="0.5041"
                                 z3="-0.357722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.100894"
                                 y3="1.322591"
                                 z3="-1.256751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.197572"
                                 y3="-0.471664"
                                 z3="0.456344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.047755"
                                 y3="0.194798"
                                 z3="-0.516206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.703192"
                                 y3="1.158488"
                                 z3="-1.330083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.802735"
                                 y3="-0.624611"
                                 z3="0.374161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.923033"
                                 y3="-2.151686"
                                 z3="0.475508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.365502"
                                 y3="-0.853948"
                                 z3="0.001506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.115351"
                                 y3="1.483348"
                                 z3="-0.439509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.525588"
                                 y3="1.472571"
                                 z3="-0.277321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.441274"
                                 y3="2.672553"
                                 z3="-0.820468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.328399"
                                 y3="-2.835183"
                                 z3="1.572154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.037875"
                                 y3="-2.776054"
                                 z3="-0.15464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.260186"
                                 y3="2.656021"
                                 z3="-0.496391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.191579"
                                 y3="3.845234"
                                 z3="-1.035329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.599326"
                                 y3="3.847957"
                                 z3="-0.875959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.878304"
                                 y3="-4.0574"
                                 z3="2.005197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.013261"
                                 y3="-4.573334"
                                 z3="1.334381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.632554"
                                 y3="2.040576"
                                 z3="-1.888497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.810352"
                                 y3="-1.100589"
                                 z3="1.110104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.093866"
                                 y3="1.761565"
                                 z3="-2.009875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.277838"
                                 y3="-1.370437"
                                 z3="0.97751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.443668"
                                 y3="1.531596"
                                 z3="1.822404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.371455"
                                 y3="2.782267"
                                 z3="0.634237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.943713"
                                 y3="-0.551608"
                                 z3="0.077985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.041518"
                                 y3="0.549643"
                                 z3="0.016959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.355167"
                                 y3="2.651883"
                                 z3="-0.939364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.450324"
                                 y3="-2.400312"
                                 z3="2.057905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.483461"
                                 y3="-2.352847"
                                 z3="-1.064631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.348131"
                                 y3="2.646148"
                                 z3="-0.370333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.674586"
                                 y3="4.76524"
                                 z3="-1.329426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.172325"
                                 y3="4.765414"
                                 z3="-1.045361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.442771"
                                 y3="-4.604949"
                                 z3="2.846691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.479372"
                                 y3="-5.51291"
                                 z3="1.650797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H16N6O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.2965999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16N6O2S/c19-27(25,26)17-10-8-16(9-11-17)22-24-18(14-5-4-12-20-13-14)23-21-15-6-2-1-3-7-15/h1-13,21H,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,26,21,19,20,14,15,11,12,27,22,16,18,13,10,17,4,9,6,5,8,7,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,23.2,24.2,25.1,26.1/rA:43SO1O1NN2NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;;s1;s10;s10;s5;s11s13;s12s13;;s7s8s16;s6;s18;s18;s16;s9s16;s19;s20;s23s24;s21;s9s26;s11;s12;s14;s15;s4;s4;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.629348 0.000000 1.629016 2.872166 0.000000 1.842552 2.779391 2.781934 0.000000 6.086971 6.787259 6.734350 6.764829 0.000000 10.086276 10.748214 10.732052 10.522108 4.060436 0.000000 6.799040 7.247004 7.641765 7.459962 1.312822 3.620567 0.000000 8.744009 9.414776 9.396649 9.229793 2.711613 1.350154 2.373759 0.000000 11.275899 11.350570 12.162576 12.069031 5.948749 4.262787 4.821071 4.506769 0.000000 1.881242 2.839512 2.839865 2.921103 4.206373 8.212815 4.947458 6.868097 9.520977 0.000000 2.827041 4.088449 3.098240 3.688257 3.715494 7.649104 4.753220 6.322784 9.447173 1.404043 0.000000 2.829157 3.097635 4.091454 3.688224 3.799633 7.669762 4.186520 6.347279 8.529997 1.407671 2.482618 0.000000 4.658398 5.378719 5.382720 5.399991 1.433405 5.461634 2.299988 4.112178 7.040457 2.777221 2.456767 2.451885 0.000000 4.135933 5.212827 4.487312 4.895642 2.402279 6.270541 3.568690 4.952075 8.260569 2.404893 1.409212 2.842866 1.421510 0.000000 4.137894 4.482824 5.219036 4.895412 2.539116 6.301446 2.783901 4.989648 7.205889 2.410660 2.852488 1.405602 1.426247 2.468562 0.000000 9.084766 9.324057 9.988362 9.754309 3.617817 2.928882 2.432089 2.531055 2.462920 7.279350 7.166521 6.347019 4.717694 5.968196 4.967405 0.000000 8.190006 8.658152 8.980597 8.797411 2.328737 2.342665 1.411860 1.340628 3.823318 6.326575 6.016811 5.594713 3.608077 4.730465 4.191141 1.489847 0.000000 10.817460 11.631359 11.353938 11.128155 4.935010 1.417347 4.765061 2.402814 5.509215 8.972468 8.258354 8.586578 6.296834 6.884126 7.277738 4.342463 3.635810 0.000000 12.222255 13.006185 12.773307 12.507942 6.308226 2.435197 6.020870 3.677491 5.789243 10.374349 9.677341 9.942744 7.684094 8.301794 8.612988 5.165307 4.774594 1.419574 0.000000 10.319594 11.300128 10.724731 10.535343 4.794703 2.470283 4.988373 2.836851 6.717191 8.537375 7.674441 8.358727 6.030032 6.348745 7.161430 5.220909 4.173809 1.419055 2.465630 0.000000 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H16N6O2S</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="-6.30743"
                                 y3="-0.421023"
                                 z3="0.017733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.864387"
                                 y3="1.101535"
                                 z3="0.180186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.845902"
                                 y3="-1.463159"
                                 z3="-1.112618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.570137"
                                 y3="-1.241069"
                                 z3="1.646692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.249229"
                                 y3="-0.233965"
                                 z3="-0.543007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.778537"
                                 y3="-0.381375"
                                 z3="-0.050551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.371774"
                                 y3="0.842429"
                                 z3="-0.119647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.434202"
                                 y3="-0.331883"
                                 z3="-0.16558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.115902"
                                 y3="3.798077"
                                 z3="-0.818485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.433786"
                                 y3="-0.333957"
                                 z3="-0.127004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.769761"
                                 y3="-1.403888"
                                 z3="-0.748016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.786007"
                                 y3="0.813093"
                                 z3="0.369179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.670618"
                                 y3="-0.186597"
                                 z3="-0.363955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.367789"
                                 y3="-1.320196"
                                 z3="-0.863552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.387381"
                                 y3="0.883652"
                                 z3="0.248414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.391048"
                                 y3="2.197697"
                                 z3="-0.090722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.782809"
                                 y3="0.839852"
                                 z3="-0.167833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.44253"
                                 y3="-1.625145"
                                 z3="0.094437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.853672"
                                 y3="-1.620067"
                                 z3="0.248849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.72259"
                                 y3="-2.847851"
                                 z3="0.074595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.831521"
                                 y3="3.191996"
                                 z3="0.758801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.521812"
                                 y3="2.57013"
                                 z3="-0.87332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.543128"
                                 y3="-2.842525"
                                 z3="0.384589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.428169"
                                 y3="-4.059373"
                                 z3="0.211257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.83631"
                                 y3="-4.067929"
                                 z3="0.366894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.429043"
                                 y3="4.466013"
                                 z3="0.81867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.575629"
                                 y3="4.722204"
                                 z3="0.028724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.332718"
                                 y3="-2.254228"
                                 z3="-1.144587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.369704"
                                 y3="1.627172"
                                 z3="0.81079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.786852"
                                 y3="-2.1170"
                                 z3="-1.337592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.830441"
                                 y3="1.752609"
                                 z3="0.609708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.089446"
                                 y3="-0.584707"
                                 z3="2.253259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.073246"
                                 y3="-2.128491"
                                 z3="1.480211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.349053"
                                 y3="0.477278"
                                 z3="-0.002423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.405188"
                                 y3="-0.671272"
                                 z3="0.262918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.636885"
                                 y3="-2.822316"
                                 z3="-0.046996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.942857"
                                 y3="2.949987"
                                 z3="1.348538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.943484"
                                 y3="1.88448"
                                 z3="-1.620188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.631836"
                                 y3="-2.836844"
                                 z3="0.504154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.875697"
                                 y3="-5.005282"
                                 z3="0.196512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.374316"
                                 y3="-5.015632"
                                 z3="0.472543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.021265"
                                 y3="5.250268"
                                 z3="1.463862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.078164"
                                 y3="5.6952"
                                 z3="0.059048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H16N6O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.2965999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16N6O2S/c19-27(25,26)17-10-8-16(9-11-17)22-24-18(14-5-4-12-20-13-14)23-21-15-6-2-1-3-7-15/h1-13,21H,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,26,21,19,20,14,15,11,12,27,22,16,18,13,10,17,4,9,6,5,8,7,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,23.2,24.2,25.1,26.1/rA:43SO1O1NN2NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;;s1;s10;s10;s5;s11s13;s12s13;;s7s8s16;s6;s18;s18;s16;s9s16;s19;s20;s23s24;s21;s9s26;s11;s12;s14;s15;s4;s4;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2417847 0.0660832 0.0534376</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= 19701 NPrTT= 101190 LenC2= 14526 LenP2D= 44016.</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= 310 RedAO= T EigKep= 7.36D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 283 283 283 283 283 MxSgAt= 43 MxSgA2= 43.</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">-1569.99988225396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.03380332277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033921068815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.90832244121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.125480881565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.23269371845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.324371277241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.44865100232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215957283870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.34744710850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.101203893816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.63938621660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291939108099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.67319732523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033811108626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.67580051707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002603191844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68255668041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006756163341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68314259326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000585912851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68355350577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000410912507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68369495026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141444491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68372311532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028165065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68372925870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006143378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68356466964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000164589059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68357200301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007333370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68355802204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013980976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68357473867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016716633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68357565853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000919858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68357568925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68357569107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68357569128</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">-1570.68357569151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.68357569153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1570.68357569</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.564136756764e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.227319739077e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.817229350138e+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">IVT=      311164 IEndB=      311164 NGot=   402653184 MDV=   402455071</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402455071 LenY=   402358530</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">Fock matrices will be formed incrementally for  20 cycles.</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652440 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 610000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 3.82D+03 4.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.36D+03 5.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 4.02D+00 1.77D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 4.50D-03 6.60D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.50D-06 1.11D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.13D-10 6.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 9.37D-15 8.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 658 with 132 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 377.17 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">621.494 -43.800 361.093 -2.089 16.996 148.917</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1290.522 -143.984 767.481 12.882 69.042 302.683</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">PT6202.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T20:33:51.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-88.31280 -18.77091 -18.77087 -14.09487 -14.06572 -14.05442 -14.04953 -14.03442 -14.02083 -9.98453 -9.97055 -9.96809 -9.96088 -9.95938 -9.95638 -9.95300 -9.94342 -9.94210 -9.94143 -9.93773 -9.93394 -9.93307 -9.92729 -9.92402 -9.92151 -9.91819 -9.91747 -7.90358 -5.92323 -5.92218 -5.92059 -0.98440 -0.98121 -0.95091 -0.88848 -0.88598 -0.82990 -0.82217 -0.81140 -0.78312 -0.75449 -0.74164 -0.72149 -0.70954 -0.69450 -0.69173 -0.66663 -0.63376 -0.60508 -0.59680 -0.58571 -0.58147 -0.56880 -0.55176 -0.53751 -0.51497 -0.50523 -0.49299 -0.48197 -0.47968 -0.45990 -0.45463 -0.45330 -0.45070 -0.43583 -0.41964 -0.41851 -0.41393 -0.40999 -0.40686 -0.40336 -0.39565 -0.39057 -0.38667 -0.37975 -0.37612 -0.37290 -0.35712 -0.35226 -0.33930 -0.33417 -0.33188 -0.32849 -0.31970 -0.29351 -0.27718 -0.27577 -0.26064 -0.25813 -0.25674 -0.25622 -0.25127 -0.24732 -0.24556 -0.24244 -0.23442 -0.22243 -0.20138 -0.18940</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.13814 -0.09053 -0.08719 -0.08182 -0.06696 -0.06112 -0.05334 -0.04095 -0.01884 -0.00737 -0.00332 0.00622 0.03924 0.05347 0.06411 0.08026 0.08432 0.08525 0.08840 0.09779 0.11199 0.11519 0.12008 0.12096 0.12272 0.12989 0.13714 0.13850 0.14027 0.14484 0.14893 0.15220 0.15480 0.17006 0.17394 0.18617 0.19265 0.20238 0.20377 0.20794 0.21140 0.21727 0.22898 0.24213 0.25024 0.25592 0.25853 0.26155 0.26262 0.26854 0.27205 0.28565 0.28938 0.29274 0.30936 0.31063 0.31364 0.31604 0.31918 0.32108 0.32795 0.33041 0.33129 0.33316 0.34256 0.34425 0.34964 0.35685 0.36001 0.36348 0.36651 0.37022 0.37430 0.37569 0.37846 0.38404 0.38725 0.38874 0.39303 0.39606 0.39845 0.40199 0.40532 0.40934 0.41402 0.42070 0.42175 0.42188 0.43154 0.43531 0.43881 0.43909 0.45398 0.45877 0.46407 0.47415 0.48829 0.49342 0.50576 0.52077 0.53095 0.53759 0.54420 0.55045 0.55855 0.56383 0.58381 0.58584 0.59127 0.59695 0.59921 0.60843 0.61078 0.61259 0.61870 0.62461 0.62698 0.63017 0.63395 0.64437 0.65719 0.66857 0.68405 0.69131 0.69426 0.70438 0.71464 0.73682 0.76013 0.77942 0.79139 0.80306 0.81195 0.82966 0.83161 0.83950 0.86962 0.87765 0.89010 0.89707 0.90620 0.91479 0.91956 0.92405 0.93113 0.93574 0.94026 0.95748 0.96517 0.97881 0.98558 1.00383 1.01044 1.02174 1.03294 1.05064 1.05738 1.08024 1.10553 1.11925 1.12500 1.13705 1.16172 1.17003 1.18274 1.23104 1.25212 1.25745 1.28699 1.31809 1.34139 1.37236 1.39545 1.42380 1.46046 1.46663 1.48107 1.51175 1.51437 1.54108 5.03206 5.05063 5.09320 7.34561 22.25149 22.25879 22.30084 22.46718 22.51491 22.52119 22.54133 22.54773 22.55449 22.58462 22.60476 22.61641 22.63311 22.65763 22.68228 22.70174 22.75112 22.75179 31.37638 31.41755 31.46352 31.49598 31.53080 31.57600 41.42593 41.43572 191.58520</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O N N N N N N C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">0.947538 -0.540255 -0.539289 -0.718527 -0.072575 -0.424901 -0.126694 0.052375 0.000268 -0.044982 -0.215800 -0.215751 0.166945 -0.324578 -0.256438 0.289227 -0.110860 0.461650 -0.409700 -0.354505 -0.269222 -0.497855 -0.189074 -0.189724 -0.252845 -0.180071 -0.331746 0.285596 0.281707 0.267278 0.275384 0.335412 0.335509 0.316195 0.228508 0.288829 0.269003 0.280949 0.230685 0.231079 0.233498 0.237487 0.250266</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O N N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.947538 -0.540255 -0.539289 -0.047606 -0.072575 -0.108707 -0.126694 0.052375 0.000268 -0.044982 0.069796 0.065956 0.166945 -0.057300 0.018946 0.289227 -0.110860 0.461650 -0.181192 -0.065675 -0.000219 -0.216907 0.041611 0.041355 -0.019347 0.057416 -0.081480</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.05937970e+00 -3.00767360e-01 1.72161507e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.21494459e+02 -4.37997083e+01 3.61093271e+02 -2.08867917e+00 1.69956729e+01 1.48917039e+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">-3.8339 -3.1193 -0.0015 -0.0012 -0.0007 3.1338 9.2377 18.8264 24.5905</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">9.1404 18.7952 24.5335 29.0099 35.0500 43.9747 58.9281 62.2783 91.7579 100.7104 116.1199 132.9082 147.5052 163.8428 201.3520 207.4067 212.7370 243.0340 256.3563 265.0548 291.5056 296.7729 322.9980 347.9139 378.0226 393.2665 406.0327 409.2638 414.3908 424.0267 434.7255 464.2675 469.6449 505.1357 537.1851 555.8975 594.4376 608.0301 613.1655 614.8464 626.5018 655.1628 687.7895 695.8299 706.2866 729.1807 739.5482 765.6026 779.7434 791.6665 808.0071 821.6000 837.4533 846.5749 847.6988 866.2371 891.0585 906.9044 913.4901 932.2708 950.4389 973.3714 982.6899 983.3004 988.0745 990.1101 992.8114 996.6574 996.7862 1018.6200 1021.0154 1044.2746 1064.2174 1068.8650 1085.1335 1106.2741 1115.5405 1135.9010 1162.3601 1172.5394 1179.1278 1194.8085 1208.7882 1272.2278 1274.8331 1281.5670 1304.8831 1317.9846 1332.5415 1338.0762 1382.7100 1388.9981 1402.7620 1404.3560 1428.5217 1448.7178 1454.6836 1477.5151 1482.3411 1526.2659 1531.9332 1542.0116 1574.7302 1578.4474 1590.2296 1602.4830 1608.2314 3108.4753 3118.4371 3136.9747 3138.3578 3149.2209 3153.5314 3157.5635 3157.8573 3168.2586 3175.3623 3177.2205 3177.3483 3184.1351 3366.5746 3367.0244 3534.7379</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">6.3228 5.0936 3.8650 6.5332 4.0000 5.0429 5.6678 5.9761 6.8873 1.5120 6.4400 6.7390 7.8814 6.5114 5.5029 6.5519 6.0272 5.3746 6.1510 2.7416 6.3568 8.9771 5.4855 6.7398 5.6807 3.0786 2.9271 7.1738 3.2691 5.3397 6.4958 6.6328 3.7179 2.9258 3.0287 6.7738 7.1462 6.3012 6.7537 6.9353 3.3947 6.8301 1.8740 2.2282 4.8235 1.8969 3.4716 1.6904 5.2817 2.2980 4.4501 1.7948 1.2674 1.2641 4.5642 1.5758 8.1471 4.0168 1.4264 1.2980 1.4392 1.3599 1.4378 5.2120 4.4241 1.7343 1.3774 2.6391 1.3360 2.6653 3.3159 2.5357 2.5141 1.5275 1.6651 1.3116 1.6674 2.3262 1.7598 1.0687 1.1220 1.7526 1.9462 3.0444 2.8548 1.3300 10.3107 1.4512 6.3995 1.3985 4.9654 6.4653 3.4828 2.3402 2.6523 2.4472 2.2689 2.8070 2.6106 2.1175 1.0865 5.2370 6.6469 5.8838 7.3245 4.7787 6.0765 1.0909 1.0886 1.0869 1.0886 1.0931 1.0890 1.0886 1.0925 1.0985 1.0957 1.0989 1.0976 1.0966 1.0425 1.0736 1.1002</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0003 0.0011 0.0014 0.0032 0.0029 0.0057 0.0116 0.0137 0.0342 0.0090 0.0512 0.0701 0.1010 0.1030 0.1314 0.1661 0.1607 0.1870 0.2382 0.1135 0.3183 0.4658 0.3372 0.4807 0.4783 0.2805 0.2843 0.7080 0.3307 0.5657 0.7233 0.8423 0.4832 0.4399 0.5149 1.2333 1.4878 1.3725 1.4961 1.5447 0.7850 1.7273 0.5223 0.6356 1.4177 0.5942 1.1187 0.5838 1.8920 0.8486 1.7118 0.7138 0.5237 0.5338 1.9324 0.6967 3.8112 1.9465 0.7013 0.6647 0.7660 0.7591 0.8181 2.9691 2.5448 1.0017 0.7999 1.5445 0.7821 1.6294 2.0366 1.6292 1.6776 1.0282 1.1552 0.9457 1.2225 1.7684 1.4008 0.8657 0.9191 1.4741 1.6755 2.9032 2.7336 1.2870 10.3438 1.4853 6.6951 1.4752 5.5933 7.3493 4.0378 2.7193 3.1889 3.0261 2.8288 3.6104 3.3797 2.9063 1.5023 7.3368 9.7114 8.6371 10.9131 7.2301 9.2597 6.2107 6.2374 6.3020 6.3173 6.3870 6.3809 6.3950 6.4191 6.4967 6.5091 6.5359 6.5284 6.5505 6.9615 7.1708 8.0991</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.3289 0.8196 2.0519 0.2971 0.3852 1.5854 1.0965 0.8478 0.7356 36.4481 1.7347 3.2603 0.3042 7.8915 6.4079 22.8118 2.2298 3.5486 5.0272 5.2758 18.9223 14.2603 3.7759 1.0813 5.4941 1.8075 0.5490 37.5645 10.4963 4.5734 55.9876 33.8633 131.5748 33.7915 83.2663 9.3753 36.8340 23.6202 2.5168 7.2365 14.5619 21.6319 3.7822 81.9343 11.3515 18.4353 0.8653 87.3514 74.2827 37.3124 238.3525 38.9039 0.1366 1.1438 5.3585 56.9629 12.8758 55.7773 8.6946 1.6422 0.1850 0.0478 0.9161 0.1031 0.1896 10.2174 0.0640 14.9610 0.9586 0.4261 12.1261 57.7054 36.2024 48.1584 14.6759 2.0910 26.5720 16.1261 0.7610 0.2070 1.2122 17.5331 1.9952 294.4492 31.1532 1.2367 21.6498 2.6352 359.9931 18.7210 10.5521 5.1048 13.5785 34.6783 67.2099 108.6957 16.5111 147.0440 23.7862 292.3446 20.4331 5.3775 5.1880 3.0247 2.9192 10.6419 35.3473 15.9332 9.3630 0.6905 5.0213 22.7744 1.3295 1.4834 21.2685 41.6436 1.5336 10.2080 2.9651 5.7629 42.5276 39.4811 24.6997</array>
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                        y3="0.5041"
                        z3="-0.357722"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.100894"
                        y3="1.322591"
                        z3="-1.256751"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.197572"
                        y3="-0.471664"
                        z3="0.456344"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.047755"
                        y3="0.194798"
                        z3="-0.516206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.703192"
                        y3="1.158488"
                        z3="-1.330083"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.802735"
                        y3="-0.624611"
                        z3="0.374161"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.923033"
                        y3="-2.151686"
                        z3="0.475508"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.365502"
                        y3="-0.853948"
                        z3="0.001506"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.115351"
                        y3="1.483348"
                        z3="-0.439509"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.525588"
                        y3="1.472571"
                        z3="-0.277321"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.441274"
                        y3="2.672553"
                        z3="-0.820468"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.328399"
                        y3="-2.835183"
                        z3="1.572154"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.037875"
                        y3="-2.776054"
                        z3="-0.15464"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.260186"
                        y3="2.656021"
                        z3="-0.496391"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.191579"
                        y3="3.845234"
                        z3="-1.035329"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.599326"
                        y3="3.847957"
                        z3="-0.875959"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.878304"
                        y3="-4.0574"
                        z3="2.005197"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.013261"
                        y3="-4.573334"
                        z3="1.334381"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.632554"
                        y3="2.040576"
                        z3="-1.888497"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.810352"
                        y3="-1.100589"
                        z3="1.110104"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.093866"
                        y3="1.761565"
                        z3="-2.009875"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.277838"
                        y3="-1.370437"
                        z3="0.97751"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.443668"
                        y3="1.531596"
                        z3="1.822404"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.371455"
                        y3="2.782267"
                        z3="0.634237"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.943713"
                        y3="-0.551608"
                        z3="0.077985"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.041518"
                        y3="0.549643"
                        z3="0.016959"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.355167"
                        y3="2.651883"
                        z3="-0.939364"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.450324"
                        y3="-2.400312"
                        z3="2.057905"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.483461"
                        y3="-2.352847"
                        z3="-1.064631"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.348131"
                        y3="2.646148"
                        z3="-0.370333"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.674586"
                        y3="4.76524"
                        z3="-1.329426"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.172325"
                        y3="4.765414"
                        z3="-1.045361"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.442771"
                        y3="-4.604949"
                        z3="2.846691"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.479372"
                        y3="-5.51291"
                        z3="1.650797"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2965999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H16N6O2S/c19-27(25,26)17-10-8-16(9-11-17)22-24-18(14-5-4-12-20-13-14)23-21-15-6-2-1-3-7-15/h1-13,21H,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,26,21,19,20,14,15,11,12,27,22,16,18,13,10,17,4,9,6,5,8,7,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,23.2,24.2,25.1,26.1/rA:43SO1O1NN2NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;;s1;s10;s10;s5;s11s13;s12s13;;s7s8s16;s6;s18;s18;s16;s9s16;s19;s20;s23s24;s21;s9s26;s11;s12;s14;s15;s4;s4;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
