<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187222</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-5.80574"
                        y3="0.13669"
                        z3="0.54923"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.19962"
                        y3="1.64566"
                        z3="-1.27381"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.90484"
                        y3="2.68814"
                        z3="-1.35107"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.74268"
                        y3="4.38578"
                        z3="-0.53427"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.62072"
                        y3="2.32188"
                        z3="0.55393"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.94881"
                        y3="-4.08056"
                        z3="1.34401"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.70131"
                        y3="1.74044"
                        z3="1.07554"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.43314"
                        y3="0.18563"
                        z3="-0.74148"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.42819"
                        y3="-0.55243"
                        z3="1.64784"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.02258"
                        y3="-0.24115"
                        z3="-0.52944"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.60758"
                        y3="-2.1505"
                        z3="0.68992"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.48856"
                        y3="-0.64933"
                        z3="-0.91226"/>
                  <atom elementType="N"
                        id="a13"
                        x3="4.31774"
                        y3="-2.65713"
                        z3="0.17458"/>
                  <atom elementType="N"
                        id="a14"
                        x3="5.82836"
                        y3="-1.13109"
                        z3="-0.88362"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.88762"
                        y3="1.07448"
                        z3="-1.20487"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.01004"
                        y3="2.09157"
                        z3="-0.43782"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.97643"
                        y3="3.14904"
                        z3="0.14564"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.38836"
                        y3="2.70314"
                        z3="-0.28251"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.24077"
                        y3="2.19109"
                        z3="0.88855"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.22529"
                        y3="-0.95086"
                        z3="-0.40514"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.0397"
                        y3="-1.05545"
                        z3="0.15657"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.95737"
                        y3="-2.11263"
                        z3="0.36291"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.39473"
                        y3="-0.75453"
                        z3="0.22659"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.03125"
                        y3="-3.06645"
                        z3="0.70853"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.52386"
                        y3="-1.56831"
                        z3="-0.52167"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.06879"
                        y3="-0.97995"
                        z3="1.43973"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.09839"
                        y3="-0.2868"
                        z3="-0.89505"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.43615"
                        y3="-0.71504"
                        z3="1.53279"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.46466"
                        y3="-0.01601"
                        z3="-0.79126"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.12991"
                        y3="-0.22058"
                        z3="0.42258"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.58041"
                        y3="0.92747"
                        z3="-2.27142"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.66816"
                        y3="1.63127"
                        z3="0.33143"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.85732"
                        y3="3.28688"
                        z3="1.23793"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.92813"
                        y3="3.49222"
                        z3="-0.86445"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.99424"
                        y3="1.1537"
                        z3="1.17283"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.13681"
                        y3="2.85208"
                        z3="1.77573"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.43951"
                        y3="3.40537"
                        z3="-1.87818"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.01343"
                        y3="4.86682"
                        z3="-0.1169"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.64798"
                        y3="0.21533"
                        z3="-1.43829"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.9569"
                        y3="1.5042"
                        z3="0.12259"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.52423"
                        y3="-1.38502"
                        z3="2.29813"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.59196"
                        y3="-0.13986"
                        z3="-1.84859"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.96273"
                        y3="-0.90222"
                        z3="2.47713"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.01298"
                        y3="0.35215"
                        z3="-1.66791"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.96535"
                        y3="-0.9317"
                        z3="-1.87101"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.56651"
                        y3="-1.75462"
                        z3="-0.53909"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.50592"
                        y3="2.1254"
                        z3="1.4477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 5 O 8 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.2648999999998</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/C16H17N5O8S/c17-16-19-13-9(14(25)20-16)18-12(6-1-3-7(4-2-6)30(26,27)28)21(13)15-11(24)10(23)8(5-22)29-15/h1-4,8,10-11,15,19,22-24,26H,5,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,19,23,30,18,22,17,16,21,20,24,15,25,14,11,12,13,10,5,4,3,6,7,8,9,2,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,12.3,13.3,14.3,16.3,18.2,20.2,25.1,27.1,28.1/rA:47SOOOOO1OO1O1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;;;;;;s2s10;s3s15;s4s16;s2s17;s5s18;s10s12;s10s11;s11s20;s21;s6s13s22;s12s13s14;s23;s23;s26;s27;s1s28s29;s15;s16;s17;s18;s19;s19;s3;s4;s12;s5;s26;s27;s28;s29;s14;s14;s7;/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-16601.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=000187222.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">000187222</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 16 16 16 16 16 16 16 16 14 14 14 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 0 0 0 0 0 2 2 2 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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="50">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 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 2 2 3 3 4 4 5 5 6 7 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 26 26 27 27 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">7 8 9 30 15 18 16 37 17 38 19 40 24 47 15 20 21 21 22 20 25 39 24 25 25 45 46 16 31 17 32 18 33 19 34 35 36 22 23 24 26 27 28 41 29 42 30 43 30 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.6911 1.4359 1.4385 1.7182 1.4326 1.4617 1.4109 1.0044 1.4305 0.9886 1.426 0.9837 1.1996 0.9665 1.485 1.402 1.4491 1.3439 1.3894 1.3943 1.4384 1.0246 1.4518 1.3087 1.4226 1.0166 1.0258 1.5584 1.1196 1.5594 1.1121 1.5413 1.1074 1.5363 1.1192 1.1035 1.1112 1.4182 1.4673 1.4773 1.406 1.4043 1.3959 1.0943 1.3967 1.0896 1.3994 1.0973 1.3992 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">7 7 7 8 8 9 15 16 17 19 1 15 15 20 21 20 20 25 24 25 25 45 2 2 2 10 10 16 3 3 3 15 15 17 4 4 4 16 16 18 2 2 2 17 17 19 5 5 5 18 18 35 10 10 12 10 10 11 11 11 20 21 21 26 6 6 13 12 12 13 23 23 28 23 23 29 26 26 30 27 27 30 1 1 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 2 3 4 5 7 10 10 10 11 12 12 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">8 9 30 9 30 30 18 37 38 40 47 20 21 21 22 25 39 39 25 45 46 46 10 16 31 16 31 31 15 17 32 17 32 32 16 18 33 18 33 33 17 19 34 19 34 34 18 35 36 35 36 36 12 22 22 11 23 23 20 24 24 26 27 27 13 22 22 13 14 14 28 41 41 29 42 42 30 43 43 30 44 44 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">105.926 104.0839 99.2012 120.9132 111.5301 112.255 111.9662 110.3536 110.1813 110.9392 116.497 124.524 130.657 104.7992 107.1522 114.5326 120.6792 124.5134 124.736 115.5284 112.8027 110.393 106.9705 106.9176 104.9398 113.9966 109.9917 113.3605 108.8246 110.8948 104.326 105.2095 114.2803 113.3427 107.7616 105.5316 110.0977 106.2226 112.6697 114.1129 106.2244 110.3329 102.6916 113.1384 112.4729 111.3304 109.1174 111.2764 102.9043 112.6897 111.003 109.4276 129.4592 107.4953 123.0448 111.0482 124.7805 124.1427 109.4705 129.313 121.216 118.4867 121.3353 120.1549 119.6093 128.3004 112.0903 124.2391 113.2385 122.3751 119.7823 119.8417 120.359 119.6954 120.7306 119.5722 119.986 119.6746 120.3384 120.0795 119.6278 120.2918 119.9029 119.8199 120.2772</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">8 9 30 7 7 8 8 9 9 18 18 18 15 15 15 37 37 37 38 38 38 40 40 40 20 20 20 21 21 21 15 15 21 21 15 15 20 20 22 22 21 21 25 25 39 39 20 20 39 39 25 25 24 24 45 45 46 46 2 2 2 10 10 10 31 31 31 3 3 3 15 15 15 32 32 32 4 4 4 16 16 16 33 33 33 2 2 2 17 17 17 34 34 34 10 10 12 12 10 10 11 11 11 11 20 20 21 21 27 27 21 21 26 26 23 23 41 41 23 23 42 42 26 26 43 43 27 27 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">7 7 7 30 30 30 30 30 30 15 15 15 18 18 18 16 16 16 17 17 17 19 19 19 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 22 22 20 20 20 20 25 25 25 25 24 24 25 25 25 25 25 25 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">47 47 47 28 29 28 29 28 29 10 16 31 17 19 34 15 17 32 16 18 33 18 35 36 2 16 31 2 16 31 12 22 12 22 11 23 11 23 10 23 20 24 10 22 10 22 13 14 13 14 6 22 12 14 12 13 12 13 3 17 32 3 17 32 3 17 32 4 18 33 4 18 33 4 18 33 2 19 34 2 19 34 2 19 34 5 35 36 5 35 36 5 35 36 11 24 11 24 26 27 26 27 6 13 6 13 28 41 28 41 29 42 29 42 30 43 30 43 30 44 30 44 1 29 1 29 1 28 1 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">79.7168 -48.7741 -164.6356 88.5162 -91.5024 -160.2159 19.7655 -20.9131 159.0683 -103.7984 18.6983 139.3692 -19.0964 103.8788 -137.3649 -78.8669 36.3998 158.7591 83.5031 -163.3247 -39.7376 -90.9987 33.9677 151.0591 -19.0272 -136.9887 94.4164 159.1023 41.1409 -87.4541 -3.5712 176.7176 177.8963 -1.8149 -176.636 5.2443 1.7701 -176.3496 -0.9691 177.1649 -0.2189 179.5125 176.4921 -3.8365 2.2489 -178.0797 4.5056 -171.1623 178.496 2.8281 -179.4598 0.6394 -3.0567 172.2292 -56.1291 128.1112 175.578 -0.1817 108.4905 -10.4021 -135.3689 -133.5177 107.5896 -17.3771 -6.6537 -125.5463 109.4869 -5.4889 -118.1967 116.1676 112.0088 -0.699 -126.3347 -122.4392 124.853 -0.7827 -102.9427 135.8664 8.649 11.3005 -109.8904 122.8922 136.0509 14.86 -112.3574 84.7135 -39.4244 -162.5648 -156.4452 79.4168 -43.7235 -28.6296 -152.7675 84.0921 1.3371 -178.4199 -178.3969 1.8461 -139.8367 41.9107 42.2837 -135.9689 0.3776 -179.7323 -179.9185 -0.0284 -179.3925 -0.8889 -1.1186 177.385 179.7526 0.2326 1.5288 -177.9912 -0.3113 179.3178 -178.8071 0.8221 -0.5106 179.8331 179.015 -0.6413 -178.6861 1.3325 1.6872 -178.2941 179.0991 -0.9195 -1.2469 178.7345</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">275</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 23871 NPrTT= 122945 LenC2= 19062 LenP2D= 58409.</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= 342 RedAO= T EigKep= 6.33D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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 25 out of a maximum of 275</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="135">0.00070 0.00259 0.00518 0.00685 0.00771 0.00994 0.01075 0.01101 0.01169 0.01401 0.01412 0.01436 0.01467 0.01545 0.01615 0.01727 0.01800 0.01831 0.01864 0.01936 0.02040 0.02064 0.02083 0.02103 0.02110 0.02118 0.02123 0.02165 0.02946 0.03189 0.03715 0.04312 0.04418 0.04682 0.04940 0.05227 0.05602 0.05932 0.05973 0.06246 0.06447 0.06622 0.07394 0.07735 0.08594 0.09551 0.10455 0.10588 0.11413 0.13313 0.13596 0.14149 0.14501 0.15407 0.15656 0.15837 0.15979 0.15997 0.15998 0.16004 0.16026 0.16327 0.16795 0.17218 0.18355 0.19254 0.19671 0.21115 0.21665 0.21989 0.22304 0.23306 0.23694 0.24441 0.24565 0.24750 0.24886 0.24969 0.24991 0.25016 0.25035 0.25146 0.25337 0.26895 0.27367 0.28222 0.29105 0.31199 0.31596 0.31620 0.31991 0.32386 0.32546 0.32920 0.33179 0.33490 0.33839 0.33952 0.33982 0.34323 0.34505 0.35017 0.35501 0.36052 0.37552 0.38352 0.38722 0.40811 0.41234 0.41304 0.41798 0.41871 0.42855 0.43287 0.43537 0.44195 0.44436 0.44868 0.45061 0.45246 0.45397 0.45835 0.46219 0.46918 0.47498 0.49170 0.49857 0.50786 0.53640 0.54043 0.62030 0.68387 0.90550 1.01845 1.03301</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.82650885D-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">0.00154390 0.00000182 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000205 0.00000162 0.00000162</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="265">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 R46 R47 R48 R49 R50 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
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                     </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">0.000127 0.000028 0.008062 0.001545</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">-6.886038e-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="50">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 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 2 2 3 3 4 4 5 5 6 7 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 26 26 27 27 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">7 8 9 30 15 18 16 37 17 38 19 40 24 47 15 20 21 21 22 20 25 39 24 25 25 45 46 16 31 17 32 18 33 19 34 35 36 22 23 24 26 27 28 41 29 42 30 43 30 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8656 1.6183 1.618 1.8644 1.4605 1.4917 1.4534 0.9988 1.469 0.99 1.4707 0.9908 1.2598 1.0016 1.4958 1.3956 1.4418 1.3517 1.3909 1.3816 1.4093 1.0304 1.4366 1.3245 1.3892 1.0186 1.0186 1.5497 1.1021 1.5659 1.1037 1.5453 1.1072 1.531 1.1031 1.1105 1.1096 1.4097 1.4702 1.4812 1.429 1.4256 1.4046 1.0936 1.4094 1.0925 1.4067 1.0942 1.4022 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">7 7 7 8 8 9 15 16 17 19 1 15 15 20 21 20 20 25 24 25 25 45 2 2 2 10 10 16 3 3 3 15 15 17 4 4 4 16 16 18 2 2 2 17 17 19 5 5 5 18 18 35 10 10 12 10 10 11 11 11 20 21 21 26 6 6 13 12 12 13 23 23 28 23 23 29 26 26 30 27 27 30 1 1 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 2 3 4 5 7 10 10 10 11 12 12 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">8 9 30 9 30 30 18 37 38 40 47 20 21 21 22 25 39 39 25 45 46 46 10 16 31 16 31 31 15 17 32 17 32 32 16 18 33 18 33 33 17 19 34 19 34 34 18 35 36 35 36 36 12 22 22 11 23 23 20 24 24 26 27 27 13 22 22 13 14 14 28 41 41 29 42 42 30 43 43 30 44 44 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">108.3121 108.137 95.7814 120.6298 110.4093 110.6307 111.2464 107.2255 110.5487 109.331 107.2183 125.324 129.3042 105.3441 107.0022 115.756 121.071 122.5226 122.1398 121.3766 115.2975 119.3285 109.0582 105.8346 106.9573 114.002 110.0561 110.6052 106.8833 110.4029 110.1957 104.48 113.0577 111.5962 110.6153 108.5337 111.044 105.0438 109.8973 111.5447 106.4776 110.1015 106.5971 112.3353 110.5522 110.5409 107.3796 110.4422 111.2331 110.4548 108.2711 109.0304 130.0821 107.6054 122.3105 110.5083 127.6115 121.8199 109.477 129.9152 120.6037 116.2942 124.8282 118.8073 121.4659 124.7562 113.7778 125.3473 114.7617 119.8783 121.0661 118.0354 120.8964 120.8082 121.842 117.341 117.7668 121.4543 120.7737 117.9784 121.2053 120.8087 118.3703 118.092 123.5323</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="129">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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">8 9 30 7 7 8 8 9 9 18 18 18 15 15 15 37 37 37 38 38 38 40 40 40 20 20 20 21 21 21 15 15 21 21 15 15 20 20 22 22 21 21 25 25 39 39 20 20 39 39 25 25 24 24 45 45 46 46 2 2 2 10 10 10 31 31 31 3 3 3 15 15 15 32 32 32 4 4 4 16 16 16 33 33 33 2 2 2 17 17 17 34 34 34 10 10 12 12 10 10 11 11 11 11 20 20 21 21 27 27 21 21 26 26 23 23 41 41 23 23 42 42 26 26 43 43 27 27 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">7 7 7 30 30 30 30 30 30 15 15 15 18 18 18 16 16 16 17 17 17 19 19 19 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 22 22 20 20 20 20 25 25 25 25 24 24 25 25 25 25 25 25 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">47 47 47 28 29 28 29 28 29 10 16 31 17 19 34 15 17 32 16 18 33 18 35 36 2 16 31 2 16 31 12 22 12 22 11 23 11 23 10 23 20 24 10 22 10 22 13 14 13 14 6 22 12 14 12 13 12 13 3 17 32 3 17 32 3 17 32 4 18 33 4 18 33 4 18 33 2 19 34 2 19 34 2 19 34 5 35 36 5 35 36 5 35 36 11 24 11 24 26 27 26 27 6 13 6 13 28 41 28 41 29 42 29 42 30 43 30 43 30 44 30 44 1 29 1 29 1 28 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">68.9967 -63.3127 -177.2555 89.5328 -91.2823 -158.4661 20.7188 -22.3333 156.8515 -104.6868 18.3593 136.3233 -2.8057 119.2174 -120.8513 -131.3912 -18.3319 105.3957 93.684 -151.5699 -28.615 179.3215 -60.1838 61.0244 -8.7105 -126.734 108.3297 169.0875 51.064 -73.8724 -4.6367 175.876 177.13 -2.3572 -175.6061 7.2054 2.531 -174.6575 -1.6402 175.7388 0.1132 179.365 179.687 -0.8912 8.7055 -171.8728 -0.2283 -178.9226 170.6093 -8.0851 -177.9115 1.997 -0.4451 178.1875 -19.0053 162.2229 -176.3452 4.883 90.9575 -26.0851 -147.6234 -149.1864 93.771 -27.7674 -24.5429 -141.5856 96.8761 26.5226 -90.3987 149.4901 141.1101 24.1888 -95.9223 -96.3916 146.6871 26.5759 -132.0297 107.3732 -16.6243 -13.6941 -134.2913 101.7112 105.3182 -15.2789 -139.2764 53.1856 -67.3011 173.3824 171.6687 51.182 -68.1345 -64.3275 175.1858 55.8693 1.4803 -177.853 -178.0555 2.6111 -164.2555 18.8439 18.8438 -158.0568 -2.2942 177.8007 176.8863 -3.0187 -179.2089 0.271 -2.1122 177.3677 178.9855 0.0936 2.1567 -176.7352 0.6022 179.7861 -178.8627 0.3211 -0.697 -179.7014 178.2432 -0.7612 -179.9165 0.9462 0.8938 -178.2435 179.9608 -0.8996 -1.0306</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.805744"
                                 y3="0.136686"
                                 z3="0.54923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.199623"
                                 y3="1.645658"
                                 z3="-1.273813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.90484"
                                 y3="2.688135"
                                 z3="-1.351071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.742678"
                                 y3="4.385778"
                                 z3="-0.534266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.620724"
                                 y3="2.321881"
                                 z3="0.553931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.94881"
                                 y3="-4.080558"
                                 z3="1.344008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.70131"
                                 y3="1.740442"
                                 z3="1.075538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.433144"
                                 y3="0.185628"
                                 z3="-0.741475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.428193"
                                 y3="-0.552432"
                                 z3="1.647835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.022583"
                                 y3="-0.241154"
                                 z3="-0.529443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.607578"
                                 y3="-2.150497"
                                 z3="0.689919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.488556"
                                 y3="-0.649334"
                                 z3="-0.912263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="4.317743"
                                 y3="-2.657125"
                                 z3="0.174582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="5.828356"
                                 y3="-1.131094"
                                 z3="-0.88362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.887623"
                                 y3="1.074478"
                                 z3="-1.204872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.010044"
                                 y3="2.091574"
                                 z3="-0.437817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.976429"
                                 y3="3.149044"
                                 z3="0.145642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.388361"
                                 y3="2.703135"
                                 z3="-0.282506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.240765"
                                 y3="2.19109"
                                 z3="0.888548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.225286"
                                 y3="-0.95086"
                                 z3="-0.405136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.039696"
                                 y3="-1.05545"
                                 z3="0.156571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.957367"
                                 y3="-2.11263"
                                 z3="0.362911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.39473"
                                 y3="-0.754529"
                                 z3="0.22659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.031254"
                                 y3="-3.066455"
                                 z3="0.708529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.52386"
                                 y3="-1.568311"
                                 z3="-0.521667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.068786"
                                 y3="-0.979949"
                                 z3="1.439728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.098389"
                                 y3="-0.286797"
                                 z3="-0.895046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.436148"
                                 y3="-0.715035"
                                 z3="1.532787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.464658"
                                 y3="-0.016007"
                                 z3="-0.79126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.129913"
                                 y3="-0.220584"
                                 z3="0.42258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.58041"
                                 y3="0.927472"
                                 z3="-2.271417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.668161"
                                 y3="1.63127"
                                 z3="0.33143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.857317"
                                 y3="3.286882"
                                 z3="1.237928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.928125"
                                 y3="3.492219"
                                 z3="-0.86445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.994237"
                                 y3="1.153697"
                                 z3="1.172827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.13681"
                                 y3="2.852083"
                                 z3="1.775731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.439507"
                                 y3="3.405367"
                                 z3="-1.878176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.013434"
                                 y3="4.866821"
                                 z3="-0.116896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.64798"
                                 y3="0.215328"
                                 z3="-1.438293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.956901"
                                 y3="1.504203"
                                 z3="0.122591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.524233"
                                 y3="-1.385018"
                                 z3="2.298125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.591963"
                                 y3="-0.139862"
                                 z3="-1.848593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.962733"
                                 y3="-0.90222"
                                 z3="2.477128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.012981"
                                 y3="0.352152"
                                 z3="-1.667907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.965345"
                                 y3="-0.931701"
                                 z3="-1.87101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.566513"
                                 y3="-1.754617"
                                 z3="-0.539086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.505924"
                                 y3="2.125398"
                                 z3="1.447695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 5 O 8 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.2648999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N5O8S/c17-16-19-13-9(14(25)20-16)18-12(6-1-3-7(4-2-6)30(26,27)28)21(13)15-11(24)10(23)8(5-22)29-15/h1-4,8,10-11,15,19,22-24,26H,5,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,19,23,30,18,22,17,16,21,20,24,15,25,14,11,12,13,10,5,4,3,6,7,8,9,2,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,12.3,13.3,14.3,16.3,18.2,20.2,25.1,27.1,28.1/rA:47SOOOOO1OO1O1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;;;;;;s2s10;s3s15;s4s16;s2s17;s5s18;s10s12;s10s11;s11s20;s21;s6s13s22;s12s13s14;s23;s23;s26;s27;s1s28s29;s15;s16;s17;s18;s19;s19;s3;s4;s12;s5;s26;s27;s28;s29;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">397.1896 140.0483 -46.7407 -120.7927 36.8073 -88.0215 43.2556 4.1312 -39.7184 14.6714</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14947.2297 -4549.1051 -1003.6456 -590.3421 -381.8407 603.1628 524.6855 442.9149 277.7789 -3458.4298 -2559.9761 -906.2610 424.9045 -6.5522 124.3121</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-6.137475"
                                 y3="-0.160365"
                                 z3="0.417041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.194846"
                                 y3="1.535798"
                                 z3="-1.565281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.538656"
                                 y3="2.991719"
                                 z3="-1.554983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.009271"
                                 y3="4.475824"
                                 z3="0.027075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.828886"
                                 y3="1.94132"
                                 z3="-0.766165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.734398"
                                 y3="-3.788477"
                                 z3="2.017461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.1064"
                                 y3="1.37919"
                                 z3="1.470328">
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                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
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                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 5 O 8 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.2648999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N5O8S/c17-16-19-13-9(14(25)20-16)18-12(6-1-3-7(4-2-6)30(26,27)28)21(13)15-11(24)10(23)8(5-22)29-15/h1-4,8,10-11,15,19,22-24,26H,5,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,19,23,30,18,22,17,16,21,20,24,15,25,14,11,12,13,10,5,4,3,6,7,8,9,2,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,12.3,13.3,14.3,16.3,18.2,20.2,25.1,27.1,28.1/rA:47SOOOOO1OO1O1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;;;;;;s2s10;s3s15;s4s16;s2s17;s5s18;s10s12;s10s11;s11s20;s21;s6s13s22;s12s13s14;s23;s23;s26;s27;s1s28s29;s15;s16;s17;s18;s19;s19;s3;s4;s12;s5;s26;s27;s28;s29;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.128741 3.808366 4.348707 5.513733 5.761039 4.364849 6.583839 6.882721 6.847715 1.441776 1.351657 3.619159 4.589562 5.846322 2.654898 3.240698 4.189885 4.589386 5.085448 2.256421 0.000000 8.186039 4.172590 5.933938 6.521306 5.121506 2.430732 8.657800 9.003782 8.703773 2.263886 1.390856 2.445061 2.444093 4.136836 3.712908 4.665376 5.057234 4.938845 4.812710 1.409698 2.204742 0.000000 4.661764 4.680825 4.204979 5.745217 6.933351 5.548929 5.186907 5.441176 5.450588 2.612962 2.466580 5.021065 6.034992 7.292662 3.289818 3.413185 4.655947 5.378387 6.121741 3.691122 1.470209 3.614199 0.000000 9.472692 5.233011 7.322542 7.662295 5.523673 1.259752 9.965893 10.353321 9.845443 3.670331 2.602356 2.904786 1.436573 3.686715 5.042842 6.025650 6.203736 5.909382 5.446293 2.511427 3.658785 1.481207 5.014238 0.000000 10.666289 4.056771 6.871147 6.942545 3.579665 3.557215 11.055181 11.310071 11.334327 3.718793 4.121634 1.409267 1.324459 1.389156 4.544992 5.720920 5.576719 4.713718 4.052804 2.363720 4.545571 2.748691 6.007820 2.417092 0.000000 4.122820 6.007360 5.427692 6.758206 8.068385 5.638419 4.681282 5.245330 4.547659 3.829066 2.846859 6.055676 6.634986 8.205301 4.660050 4.621458 5.727486 6.583694 7.183213 4.677560 2.462715 4.209641 1.429018 5.411292 6.855152 0.000000 4.123115 4.699581 3.461119 5.515182 7.270881 6.841536 4.696673 4.534140 5.248033 3.186968 3.763488 5.672640 7.063357 8.012226 3.241513 3.176373 4.668053 5.431911 6.474814 4.485290 2.566645 4.740485 1.425550 6.192843 6.831742 2.457140 0.000000 2.819022 7.072046 5.942409 7.428600 9.281389 6.956709 3.513120 4.113051 3.159982 5.054890 4.241796 7.389647 8.033976 9.580658 5.658066 5.402969 6.597168 7.599984 8.331972 6.021057 3.771570 5.608102 2.467071 6.796935 8.239889 1.404579 2.841472 0.000000 2.811428 5.995238 4.208118 6.310969 8.595202 7.972727 3.526533 3.140518 4.104346 4.586710 4.910893 7.080288 8.397236 9.418425 4.554634 4.225105 5.696188 6.622045 7.727769 5.874924 3.842614 6.022513 2.465086 7.441707 8.223887 2.836674 1.409398 2.474719 0.000000 1.864356 7.023516 5.386595 7.190562 9.471761 7.983172 2.767161 2.863412 2.866995 5.315802 5.058609 7.788991 8.780529 10.081851 5.570518 5.194521 6.541251 7.573651 8.528903 6.481380 4.264726 6.341004 2.797432 7.659178 8.802652 2.406769 2.409767 1.406681 1.402231 0.000000 7.086113 2.070370 2.440504 4.336298 4.826553 6.698695 7.470961 7.202116 8.281161 2.140743 4.226277 3.754403 5.877102 5.955797 1.102069 2.195038 3.352389 3.249280 4.435028 3.208759 3.072852 4.290348 3.443809 5.627447 5.125274 4.872652 3.042579 5.732879 4.277166 5.448036 0.000000 5.902026 3.329009 2.106643 3.074881 5.514116 6.798702 5.671129 6.457268 7.080362 2.674528 4.033845 4.839997 6.550429 7.105623 2.226995 1.103706 2.223176 3.387081 4.399783 3.913943 2.839829 4.555003 2.702891 5.955430 6.087712 3.729453 2.603731 4.440874 3.541539 4.318385 2.821756 0.000000 8.129926 3.086367 3.373818 2.133568 3.997203 6.698525 7.656257 8.797620 9.195202 3.382006 4.783659 4.356936 6.008971 6.163185 3.014568 2.204118 1.107205 2.206941 2.583077 3.940409 4.048037 4.728366 4.594024 5.776209 5.411372 5.464739 4.897763 6.397016 5.917865 6.553195 4.035664 2.396592 0.000000 9.806578 2.093267 3.339216 2.451034 2.708865 8.105740 9.568701 10.037943 11.085023 4.271901 6.416166 4.348578 6.624309 5.737847 3.146902 3.075505 2.191255 1.103058 2.178525 4.655133 5.550473 5.968735 6.232962 6.920015 5.521300 7.487365 6.089908 8.420338 7.198855 8.252127 3.707959 4.094999 3.035013 0.000000 9.843473 2.798854 4.933399 3.885902 2.130024 5.605508 9.654468 10.519266 10.776483 3.431828 4.719845 2.796544 4.279290 3.987744 3.484549 3.724446 2.746491 2.183045 1.110511 3.087795 4.458561 3.982468 5.586410 4.552437 3.508081 6.513956 6.164575 7.728068 7.436510 8.090326 4.514761 4.182693 2.380908 3.099983 0.000000 10.797050 3.424119 5.121210 3.318531 2.139227 7.392732 10.397742 11.353791 11.875488 4.846981 6.417527 4.285891 5.926220 5.114721 4.394966 4.267320 2.848455 2.154221 1.109644 4.738544 5.959743 5.758334 6.897376 6.338299 5.005448 7.888444 7.217539 8.974312 8.388782 9.156149 5.326003 4.916661 2.768218 2.467888 1.807805 0.000000 7.357062 3.482729 0.998773 2.006223 5.552116 8.986622 6.956769 7.414176 8.806685 4.448914 6.405425 5.994206 8.191000 8.021615 3.133084 1.992361 2.381843 3.172039 4.614150 5.567813 5.157583 6.622864 5.057194 7.958366 7.363953 6.207782 4.370395 6.686775 5.013827 6.128674 3.303190 2.654297 3.330046 3.087014 5.024460 4.867609 0.000000 8.340337 4.374477 3.197569 0.989961 5.386130 8.934183 7.513824 8.790213 9.608275 5.183041 6.755571 6.363767 8.226629 8.128556 4.313692 2.964588 2.039371 3.274202 4.059381 6.003664 5.786985 6.878007 5.887530 8.013201 7.517215 6.732410 5.712188 7.305353 6.370568 7.104544 5.022825 3.215739 2.268825 3.397701 4.330973 3.803230 2.543822 0.000000 9.935216 2.035571 5.070662 5.202144 2.165397 5.184419 10.196327 10.376744 10.873770 2.821999 4.392475 1.030375 3.350200 2.579407 2.938907 4.126846 3.947446 2.825607 2.615286 2.107149 4.145196 3.375305 5.433265 3.927424 2.146874 6.594906 5.870384 7.866166 7.268374 8.114349 3.511787 4.793605 4.143583 3.505706 2.563718 3.703325 5.483851 5.934353 0.000000 11.952558 3.701735 6.442848 5.385163 0.990784 6.647064 11.879407 12.477617 12.929634 5.072564 6.466662 3.309112 4.634628 3.089575 4.947532 5.538302 4.556953 3.290964 2.027135 4.381055 6.318827 5.386734 7.569143 5.538915 3.534364 8.615185 8.034716 9.875822 9.373332 10.172203 5.714668 6.257263 4.556452 3.609963 2.402148 2.418541 6.451849 6.030354 2.709811 0.000000 4.997321 6.336479 6.178547 7.223136 8.102637 4.854326 5.490478 6.224458 5.164826 4.034823 2.461237 5.950858 6.141632 7.930045 5.115079 5.186138 6.093945 6.872032 7.247367 4.584850 2.618180 3.822918 2.169570 4.818262 6.551201 1.093576 3.437666 2.178577 3.929704 3.411374 5.466076 4.323165 5.666904 7.857759 6.446514 7.949109 6.922006 7.174905 6.618757 8.537395 0.000000 4.954646 3.997262 2.734158 5.063476 6.706101 7.137122 5.476079 5.088634 6.190920 2.965212 4.153049 5.316987 7.004230 7.645611 2.601897 2.703385 4.261458 4.836847 6.020559 4.307585 2.855219 4.864473 2.206570 6.329657 6.580764 3.462436 1.092469 3.932971 2.143417 3.387813 2.144858 2.520174 4.719632 5.369712 5.878398 6.792798 3.712207 5.425043 5.352004 7.541360 4.358537 0.000000 2.937180 8.078729 6.977843 8.323321 10.179408 7.321241 3.582913 4.426969 2.716204 5.995093 4.892643 8.234253 8.649262 10.347468 6.688474 6.403441 7.512793 8.556163 9.201552 6.854407 4.647328 6.279434 3.466229 7.334870 8.982203 2.184952 3.935305 1.094184 3.458397 2.179683 6.806608 5.399419 7.213890 9.406629 8.529608 9.808187 7.681254 8.119707 8.774622 10.721424 2.537093 5.026343 0.000000 2.926753 6.364935 4.212256 6.502835 9.057148 8.957315 3.609209 2.685345 4.410398 5.290446 5.889399 7.739787 9.233934 10.080202 4.991191 4.589583 6.080116 6.981850 8.221616 6.625932 4.747065 6.919500 3.462706 8.361093 8.954383 3.930340 2.186556 3.459152 1.094021 2.175903 4.549583 4.066132 6.454837 7.411791 8.060137 8.849668 4.959225 6.592807 7.814165 9.895363 5.023324 2.478246 4.350419 0.000000 12.160540 4.314787 7.407434 7.283811 2.964974 5.599118 12.507157 12.619561 12.989907 5.031009 6.033623 2.566777 3.260338 1.018576 5.318413 6.511742 6.145991 4.858002 4.123865 3.932646 6.175432 4.727094 7.568346 4.510146 2.107292 8.607632 8.123667 9.946118 9.531129 10.316983 5.759292 7.166593 6.229903 5.298804 4.102492 4.956409 7.750508 8.016656 2.398576 2.795592 8.449658 7.627264 10.781594 10.099110 0.000000 12.704309 5.619607 8.628213 8.431373 4.251553 4.742874 13.091880 13.328268 13.346661 5.727251 6.078905 3.266240 2.496130 1.018551 6.389200 7.550373 7.190934 6.104758 5.161800 4.399581 6.586189 4.688753 8.048621 3.931415 2.043636 8.864867 8.850732 10.256552 10.248129 10.841474 6.917126 8.014230 7.034065 6.717466 4.808123 5.919762 9.022713 9.042817 3.590138 3.812882 8.494450 8.539830 10.964988 10.949031 1.758205 0.000000 2.364330 9.798338 7.394190 8.708446 12.135343 11.197224 1.001589 3.058454 3.010779 8.496120 8.376790 10.986604 12.067792 13.297308 8.452910 7.538696 8.602033 9.949586 10.960865 9.726404 7.580624 9.646558 6.176603 10.941216 12.056049 5.623964 5.657509 4.393332 4.429626 3.663747 8.413756 6.624079 8.566694 10.460177 10.612605 11.304801 7.759678 8.286145 11.187392 12.842884 6.395272 6.405708 4.314270 4.382277 13.504544 14.092472 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2423067 0.0761053 0.0614491</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= 321 321 321 321 321 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 23871 NPrTT= 122945 LenC2= 18777 LenP2D= 57454.</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= 342 RedAO= T EigKep= 6.24D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 320 320 320 320 320 MxSgAt= 47 MxSgA2= 47.</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">-1890.46995185294</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1889.60515172281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.864800130130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1890.57691116535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.971759442539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1888.72826314072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.848648024628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.23075374350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.502490602783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.22423066818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006523075324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.30829379701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084063128827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33126163938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022967842378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33370899127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002447351886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33385956815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150576881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33388016530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020597154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33375185579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000128309514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33376002139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008165601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33375306302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006958374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33376372474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010661722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33376405453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33376406580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33376406616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33376406622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.33376406622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1891.33376407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.886022126227e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.092040940046e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.902077427603e+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=      373640 IEndB=      373640 NGot=   939524096 MDV=   939284403</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939284403 LenY=   939166998</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">1.53370593e+00 3.62458976e+00 -1.42900837e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">16 8 8 8 8 8 8 8 8 7 7 7 7 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.089315405 0.059865455 0.021356816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007878062 -0.000893557 -0.017705899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021629775 0.014159399 -0.022240606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001518664 0.028244712 -0.006624567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026568371 -0.000790491 -0.004568120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012534351 -0.070191453 0.045367478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037585467 0.051227657 0.007304089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.083156136 -0.000539146 -0.179679730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082564697 -0.104274285 0.147090416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000443996 -0.017709264 0.005807169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005502853 0.001417658 0.003974082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003165559 -0.013709066 0.007889159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010141061 0.003097980 -0.000396123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006195745 -0.010406088 0.001255829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001360684 -0.012107906 -0.005219901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004252975 -0.017231807 0.006261794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008788302 -0.002375589 0.002672680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000914275 0.006519779 0.011407463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003599631 0.012971588 0.008833008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478712 -0.001670155 -0.003195841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007662673 0.002633783 -0.003003175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002964415 0.006304494 -0.004426541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016169271 -0.002021600 -0.000800047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010012054 0.067069145 -0.043269191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004878010 0.012605635 -0.004696070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001263720 -0.006308047 0.007187805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003023122 0.001910444 -0.004046831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005908579 -0.002727903 0.016244035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007049516 0.006624149 -0.015336778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057004684 -0.011219563 -0.005685179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005179021 0.000905973 0.010968900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010392946 0.000383017 -0.004008737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002203391 -0.005389089 -0.000814296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004905302 -0.001602423 0.014912304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006117499 -0.000706191 0.001652423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006790760 -0.002525119 -0.003460551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001218990 -0.004480984 0.007304360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100390 0.002107087 -0.001017748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001421412 0.000293100 0.001915076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005283221 -0.004815821 -0.001861380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000707935 0.000538801 -0.001104471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000446911 0.000768380 -0.002131918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680280 0.000845862 -0.001616663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000417289 -0.000509173 0.002175472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070979 0.008345026 -0.008338498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003116741 -0.000209216 0.005174278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022669586 0.005574812 0.008494223</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.179679730</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029140160</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">-1891.44148588873</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44151505416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029165430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44151469805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000356111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44151526789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44151533313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44151541893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44151542147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44151542205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44151542202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44151542208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1891.44151542</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">1.883866139156e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.079039218285e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.839043058245e+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=      373640 IEndB=      373640 NGot=   939524096 MDV=   939284403</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939284403 LenY=   939166998</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="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="342">-88.321480 -18.838022 -18.827389 -18.816607 -18.802798 -18.797518 -18.785775 -18.785711 -18.719803 -14.098594 -14.072307 -14.041782 -14.013927 -13.987614 -10.044933 -10.037186 -10.023574 -10.012420 -10.008494 -10.006511 -10.000925 -9.993410 -9.992314 -9.974516 -9.961785 -9.948713 -9.945827 -9.943782 -9.943584 -9.934999 -7.912032 -5.931636 -5.930662 -5.929179 -1.024735 -1.004154 -1.003952 -0.981621 -0.974024 -0.965390 -0.942915 -0.922015 -0.917993 -0.901584 -0.861476 -0.844544 -0.823104 -0.814135 -0.768563 -0.755946 -0.739285 -0.715767 -0.705612 -0.672848 -0.658642 -0.619818 -0.614462 -0.609349 -0.589420 -0.585800 -0.583071 -0.558220 -0.548548 -0.537568 -0.526267 -0.514701 -0.510920 -0.504948 -0.494752 -0.480991 -0.478963 -0.472956 -0.469658 -0.464868 -0.457983 -0.450154 -0.440554 -0.435018 -0.430090 -0.425682 -0.421242 -0.412787 -0.412129 -0.406799 -0.393635 -0.386801 -0.377752 -0.366643 -0.361841 -0.358983 -0.344163 -0.340350 -0.339261 -0.336998 -0.335411 -0.326905 -0.310498 -0.300564 -0.286949 -0.281765 -0.278275 -0.277495 -0.272150 -0.266501 -0.264042 -0.261836 -0.258763 -0.257879 -0.247391 -0.239389 -0.222948 -0.220958 -0.199634 -0.185542 -0.123942 -0.102444 -0.071349 -0.058603 -0.049120 -0.046124 -0.032806 -0.019723 -0.011831 0.002171 0.006400 0.011490 0.024357 0.031245 0.040802 0.047722 0.048662 0.057791 0.065359 0.070383 0.075301 0.083614 0.088898 0.089058 0.096405 0.099040 0.100505 0.108047 0.113331 0.119434 0.127228 0.132991 0.138707 0.140547 0.144079 0.154353 0.162435 0.167352 0.172127 0.180278 0.188086 0.195283 0.199151 0.205339 0.216903 0.219769 0.226075 0.231641 0.233159 0.247708 0.251495 0.258810 0.265131 0.271126 0.279064 0.281923 0.287458 0.294590 0.296086 0.302521 0.305615 0.308394 0.312931 0.317604 0.323804 0.330281 0.334687 0.336003 0.336572 0.345517 0.354349 0.356177 0.363909 0.367533 0.373625 0.380043 0.385119 0.388133 0.396408 0.399501 0.404275 0.409700 0.418475 0.420367 0.428174 0.432554 0.435231 0.439808 0.445453 0.454915 0.457472 0.470610 0.477459 0.488313 0.492268 0.508383 0.512533 0.522945 0.525667 0.535710 0.542228 0.550003 0.553643 0.572769 0.581248 0.591677 0.592964 0.597119 0.599021 0.610286 0.615672 0.625658 0.632892 0.638276 0.647070 0.654001 0.670149 0.676489 0.683626 0.693005 0.702055 0.702492 0.713340 0.730807 0.738361 0.743486 0.747224 0.766227 0.777764 0.779023 0.786423 0.791293 0.797038 0.802941 0.810520 0.814438 0.820093 0.824582 0.842470 0.844130 0.857484 0.862540 0.868943 0.874104 0.883969 0.903575 0.913405 0.919726 0.922935 0.938514 0.941052 0.947220 0.962851 0.971471 0.979895 0.983535 0.997621 1.016556 1.023925 1.025954 1.040766 1.050043 1.057451 1.073139 1.080689 1.085492 1.098809 1.106898 1.123596 1.140925 1.156858 1.174272 1.187019 1.209658 1.227475 1.236067 1.286761 1.291481 1.306606 1.315307 1.368500 1.397146 1.405978 1.448184 1.450570 1.464854 1.530056 1.561957 1.590838 1.631406 1.644876 1.729202 1.744088 1.791906 5.008114 5.047633 5.080476 7.313760 22.275347 22.375962 22.400846 22.428382 22.463585 22.498168 22.520376 22.544746 22.551413 22.571279 22.576964 22.598607 22.672810 22.685572 22.700846 22.758260 31.433725 31.482414 31.492167 31.537756 31.575957 41.352437 41.407896 41.430439 41.437596 41.447246 41.502023 41.521946 41.587947 191.547760</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="342">121.098349 29.118283 29.116825 29.118888 29.119481 29.117552 29.118389 29.118398 29.117184 22.044741 22.043481 22.046277 22.045695 22.045410 15.959274 15.958780 15.958489 15.953630 15.957801 15.957605 15.958714 15.954564 15.956834 15.952777 15.954105 15.954064 15.954084 15.953735 15.951797 15.953847 18.407919 17.470539 17.476602 17.477025 2.220262 2.583131 2.467810 2.476787 2.030550 2.613407 1.941099 2.508915 2.774735 2.869381 2.014000 2.059541 1.548773 2.090351 1.782340 1.749334 1.849276 1.639617 1.952613 1.801262 2.246884 1.643413 1.786093 1.992692 1.675447 1.600744 1.651656 1.633115 1.543945 1.642603 1.557970 1.432610 1.386512 1.663212 1.792889 1.452333 1.958342 1.823088 1.809947 1.492413 1.665917 1.611959 1.669667 1.598203 1.433631 1.704619 1.492318 1.575172 2.007128 1.668268 1.468188 1.366677 1.967888 1.665975 1.848577 1.735219 2.125111 1.460104 1.623462 2.288528 2.189825 2.284067 1.401396 2.203809 2.175613 2.171088 2.179547 2.186370 1.925737 1.912295 1.741160 1.748255 2.175968 2.026956 2.476487 1.998799 1.981526 1.866663 1.771547 2.389123 3.095886 2.196589 1.428667 2.642183 2.050186 2.043012 2.029948 1.688498 2.308226 2.467263 1.951951 2.955407 1.830022 1.943153 1.721952 1.488619 1.651252 1.499771 2.055805 1.815338 1.620201 1.569212 1.487731 1.885832 1.976630 1.741571 1.894645 1.907898 1.781769 1.891348 1.525155 2.204733 1.662319 2.118247 1.707072 2.281572 1.890024 1.701210 1.788641 1.542408 1.347126 1.827902 1.997820 1.942318 1.810199 1.837289 1.462459 1.768328 1.689919 1.622110 2.127540 1.651692 1.902504 1.575226 1.552345 1.594461 1.845193 1.618477 1.703736 1.630229 1.686302 2.170585 2.056160 1.782003 2.143163 1.791780 1.954360 1.789031 1.903047 1.739250 1.929459 1.892472 1.820948 2.306638 2.125654 2.075449 1.996856 1.979125 1.902616 2.035617 2.022050 2.042479 2.341610 2.420119 2.266498 2.086216 2.455375 2.335170 2.119490 2.201663 1.891548 2.488271 2.417121 2.042358 1.990796 2.618210 2.403882 2.311422 2.091415 2.234866 2.803156 3.312144 2.498998 2.381532 2.387478 2.477488 3.067902 2.514290 2.572491 2.436729 2.459660 2.196824 2.392854 2.215014 2.271377 2.412889 2.217973 2.193730 2.266708 2.360651 2.521288 2.517995 2.632736 2.573186 2.541996 2.619802 2.473959 2.616082 2.517376 2.827704 2.831944 2.596122 2.724872 2.865367 2.645552 2.711287 2.713230 2.589876 2.586838 2.813338 2.827770 2.879438 2.807393 2.665261 2.633490 2.715783 2.924720 2.791486 3.010583 2.935284 2.732842 2.894278 2.886010 2.958954 2.879305 2.799758 2.886817 2.878108 2.946086 2.862973 2.906749 2.910947 2.929237 2.905252 2.770356 2.931116 2.959123 2.904522 2.965349 2.969131 2.801836 2.996924 2.979164 2.970886 2.960253 2.864522 3.614035 4.026984 3.552169 3.237519 4.212796 3.611920 3.489966 3.838735 3.423894 3.649244 3.791116 4.388729 4.739289 4.632154 4.787233 5.090549 5.154675 5.219994 13.804632 13.878834 13.877985 29.718721 57.406587 57.413926 57.412191 57.397629 57.409028 57.409616 57.398774 57.406816 57.399135 57.393931 57.398381 57.377496 57.394800 57.396299 57.398377 57.383177 80.072357 80.071407 80.073330 80.071456 80.068500 105.861242 105.855704 105.850537 105.850276 105.852983 105.845454 105.841786 105.842640 495.332775</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.883866139156D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25809.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-12T18:17:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S O O O O O O O O N N N N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">1.147565 -0.306130 -0.420307 -0.441970 -0.424474 -0.147356 -0.632303 -0.523171 -0.538095 -0.266441 -0.008500 -0.440718 -0.027698 -0.616725 -0.107929 -0.142861 -0.232423 -0.054013 -0.392822 0.326298 0.060729 -0.175429 0.341572 -0.000261 0.082276 -0.382981 -0.287628 -0.229877 -0.233734 -0.118068 0.286603 0.292385 0.250909 0.296427 0.233050 0.228213 0.368256 0.372036 0.360328 0.358300 0.285327 0.259634 0.279264 0.277646 0.304034 0.339196 0.401864</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="109">-18.79752 -18.78578 -18.78571 -18.71980 -14.09859 -14.07231 -14.04178 -14.01393 -13.98761 -10.04493 -10.03719 -10.02357 -10.01242 -10.00849 -10.00651 -10.00092 -9.99341 -9.99231 -9.97452 -9.96178 -9.94871 -9.94583 -9.94378 -9.94358 -9.93500 -7.91203 -5.93164 -5.93066 -5.92918 -1.02473 -1.00415 -1.00395 -0.98162 -0.97402 -0.96539 -0.94291 -0.92201 -0.91799 -0.90158 -0.86148 -0.84454 -0.82310 -0.81413 -0.76856 -0.75595 -0.73929 -0.71577 -0.70561 -0.67285 -0.65864 -0.61982 -0.61446 -0.60935 -0.58942 -0.58580 -0.58307 -0.55822 -0.54855 -0.53757 -0.52627 -0.51470 -0.51092 -0.50495 -0.49475 -0.48099 -0.47896 -0.47296 -0.46966 -0.46487 -0.45798 -0.45015 -0.44055 -0.43502 -0.43009 -0.42568 -0.42124 -0.41279 -0.41213 -0.40680 -0.39364 -0.38680 -0.37775 -0.36664 -0.36184 -0.35898 -0.34416 -0.34035 -0.33926 -0.33700 -0.33541 -0.32690 -0.31050 -0.30056 -0.28695 -0.28177 -0.27827 -0.27749 -0.27215 -0.26650 -0.26404 -0.26184 -0.25876 -0.25788 -0.24739 -0.23939 -0.22295 -0.22096 -0.19963 -0.18554</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.12394 -0.10244 -0.07135 -0.05860 -0.04912 -0.04612 -0.03281 -0.01972 -0.01183 0.00217 0.00640 0.01149 0.02436 0.03125 0.04080 0.04772 0.04866 0.05779 0.06536 0.07038 0.07530 0.08361 0.08890 0.08906 0.09640 0.09904 0.10051 0.10805 0.11333 0.11943 0.12723 0.13299 0.13871 0.14055 0.14408 0.15435 0.16243 0.16735 0.17213 0.18028 0.18809 0.19528 0.19915 0.20534 0.21690 0.21977 0.22607 0.23164 0.23316 0.24771 0.25150 0.25881 0.26513 0.27113 0.27906 0.28192 0.28746 0.29459 0.29609 0.30252 0.30561 0.30839 0.31293 0.31760 0.32380 0.33028 0.33469 0.33600 0.33657 0.34552 0.35435 0.35618 0.36391 0.36753 0.37363 0.38004 0.38512 0.38813 0.39641 0.39950 0.40428 0.40970 0.41847 0.42037 0.42817 0.43255 0.43523 0.43981 0.44545 0.45492 0.45747 0.47061 0.47746 0.48831 0.49227 0.50838 0.51253 0.52294 0.52567 0.53571 0.54223 0.55000 0.55364 0.57277 0.58125 0.59168 0.59296 0.59712 0.59902 0.61029 0.61567 0.62566 0.63289 0.63828 0.64707 0.65400 0.67015 0.67649 0.68363 0.69301 0.70206 0.70249 0.71334 0.73081 0.73836 0.74349 0.74722 0.76623 0.77776 0.77902 0.78642 0.79129 0.79704 0.80294 0.81052 0.81444 0.82009 0.82458 0.84247 0.84413 0.85748 0.86254 0.86894 0.87410 0.88397 0.90357 0.91341 0.91973 0.92294 0.93851 0.94105 0.94722 0.96285 0.97147 0.97989 0.98353 0.99762 1.01656 1.02393 1.02595 1.04077 1.05004 1.05745 1.07314 1.08069 1.08549 1.09881 1.10690 1.12360 1.14092 1.15686 1.17427 1.18702 1.20966 1.22747 1.23607 1.28676 1.29148 1.30661 1.31531 1.36850 1.39715 1.40598 1.44818 1.45057 1.46485 1.53006 1.56196 1.59084 1.63141 1.64488 1.72920 1.74409 1.79191 5.00811 5.04763 5.08048 7.31376 22.27535 22.37596 22.40085 22.42838 22.46358 22.49817 22.52038 22.54475 22.55141 22.57128 22.57696 22.59861 22.67281 22.68557 22.70085 22.75826 31.43373 31.48241 31.49217 31.53776 31.57596 41.35244 41.40790 41.43044 41.43760 41.44725 41.50202 41.52195 41.58795 191.54776</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <atom elementType="C"
                        id="a18"
                        x3="2.53941173"
                        y3="2.72175719"
                        z3="-0.72872399"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.76778559"
                        y3="2.4185675"
                        z3="0.1334046"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.1511364"
                        y3="-0.89799066"
                        z3="-0.18829332"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.05890022"
                        y3="-0.92817808"
                        z3="0.2658661"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.84414663"
                        y3="-1.95785538"
                        z3="0.68902716"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.50847535"
                        y3="-0.68382482"
                        z3="0.24270267"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.91088731"
                        y3="-2.85507521"
                        z3="1.19006239"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.41780044"
                        y3="-1.5683426"
                        z3="-0.19408605"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.27066229"
                        y3="-1.29789084"
                        z3="1.28389754"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.19337008"
                        y3="0.05621447"
                        z3="-0.76499512"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.66534107"
                        y3="-1.14436754"
                        z3="1.34826495"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.59220819"
                        y3="0.2208549"
                        z3="-0.71451342"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.28709812"
                        y3="-0.37707093"
                        z3="0.34655402"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.36463233"
                        y3="0.82489207"
                        z3="-2.22206178"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.59553429"
                        y3="1.86012607"
                        z3="0.22102552"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.42460483"
                        y3="2.72662335"
                        z3="1.17594655"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.7512356"
                        y3="3.54901903"
                        z3="-1.42693975"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.52714464"
                        y3="1.64570998"
                        z3="0.89367913"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.0692782"
                        y3="3.35304855"
                        z3="0.65027778"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.30943402"
                        y3="3.94979912"
                        z3="-1.39040403"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.5561574"
                        y3="4.79663935"
                        z3="0.84670204"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.65982261"
                        y3="0.17077647"
                        z3="-1.19907458"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.64386253"
                        y3="1.74626278"
                        z3="-0.23756394"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.7370761"
                        y3="-1.89894514"
                        z3="2.02546935"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.66598662"
                        y3="0.50143531"
                        z3="-1.61183266"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.25554316"
                        y3="-1.61451511"
                        z3="2.14064257"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.124973"
                        y3="0.78337182"
                        z3="-1.48692356"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.85814326"
                        y3="-0.74285874"
                        z3="-1.49203391"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.40977138"
                        y3="-1.98625894"
                        z3="-0.37805521"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.05794668"
                        y3="1.62982607"
                        z3="1.65720359"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.2648999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17N5O8S/c17-16-19-13-9(14(25)20-16)18-12(6-1-3-7(4-2-6)30(26,27)28)21(13)15-11(24)10(23)8(5-22)29-15/h1-4,8,10-11,15,19,22-24,26H,5,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,19,23,30,18,22,17,16,21,20,24,15,25,14,11,12,13,10,5,4,3,6,7,8,9,2,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,12.3,13.3,14.3,16.3,18.2,20.2,25.1,27.1,28.1/rA:47SOOOOO1OO1O1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;;;;;;s2s10;s3s15;s4s16;s2s17;s5s18;s10s12;s10s11;s11s20;s21;s6s13s22;s12s13s14;s23;s23;s26;s27;s1s28s29;s15;s16;s17;s18;s19;s19;s3;s4;s12;s5;s26;s27;s28;s29;s14;s14;s7;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187222</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H17N5O8S)]</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="-6.13748"
                        y3="-0.16037"
                        z3="0.41704"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.19485"
                        y3="1.5358"
                        z3="-1.56528"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.53866"
                        y3="2.99172"
                        z3="-1.55498"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.00927"
                        y3="4.47582"
                        z3="0.02708"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.82889"
                        y3="1.94132"
                        z3="-0.76617"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.7344"
                        y3="-3.78848"
                        z3="2.01746"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.1064"
                        y3="1.37919"
                        z3="1.47033"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.71555"
                        y3="0.23355"
                        z3="-1.0423"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.81805"
                        y3="-1.34763"
                        z3="1.28035"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.96664"
                        y3="-0.20603"
                        z3="-0.44511"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.47934"
                        y3="-1.9576"
                        z3="0.95694"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.43069"
                        y3="-0.67721"
                        z3="-0.66048"/>
                  <atom elementType="N"
                        id="a13"
                        x3="4.20954"
                        y3="-2.57151"
                        z3="0.64525"/>
                  <atom elementType="N"
                        id="a14"
                        x3="5.70028"
                        y3="-1.31335"
                        z3="-0.66311"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.85422"
                        y3="1.04378"
                        z3="-1.25928"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.13263"
                        y3="2.2068"
                        z3="-0.53248"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.28822"
                        y3="3.03662"
                        z3="0.12181"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.53941"
                        y3="2.72176"
                        z3="-0.72872"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.76779"
                        y3="2.41857"
                        z3="0.13341"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.15114"
                        y3="-0.89799"
                        z3="-0.18829"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.0589"
                        y3="-0.92818"
                        z3="0.26587"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.84415"
                        y3="-1.95786"
                        z3="0.68903"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.50848"
                        y3="-0.68383"
                        z3="0.2427"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.91089"
                        y3="-2.85508"
                        z3="1.19006"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.4178"
                        y3="-1.56834"
                        z3="-0.19409"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.27066"
                        y3="-1.29789"
                        z3="1.2839"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.19337"
                        y3="0.05621"
                        z3="-0.7650"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.66534"
                        y3="-1.14437"
                        z3="1.34827"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.59221"
                        y3="0.22086"
                        z3="-0.71451"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.2871"
                        y3="-0.37707"
                        z3="0.34655"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.36463"
                        y3="0.82489"
                        z3="-2.22206"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.59553"
                        y3="1.86013"
                        z3="0.22103"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.42461"
                        y3="2.72662"
                        z3="1.17595"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.75124"
                        y3="3.54902"
                        z3="-1.42694"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.52714"
                        y3="1.64571"
                        z3="0.89368"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.06928"
                        y3="3.35305"
                        z3="0.65028"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.30943"
                        y3="3.9498"
                        z3="-1.3904"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.55616"
                        y3="4.79664"
                        z3="0.8467"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.65982"
                        y3="0.17078"
                        z3="-1.19908"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.64386"
                        y3="1.74626"
                        z3="-0.23756"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.73708"
                        y3="-1.89895"
                        z3="2.02547"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.66599"
                        y3="0.50144"
                        z3="-1.61183"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.25554"
                        y3="-1.61452"
                        z3="2.14064"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.12497"
                        y3="0.78337"
                        z3="-1.48692"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.85814"
                        y3="-0.74286"
                        z3="-1.49203"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.40977"
                        y3="-1.98626"
                        z3="-0.37806"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.05795"
                        y3="1.62983"
                        z3="1.6572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 5 O 8 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.2648999999998</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/C16H17N5O8S/c17-16-19-13-9(14(25)20-16)18-12(6-1-3-7(4-2-6)30(26,27)28)21(13)15-11(24)10(23)8(5-22)29-15/h1-4,8,10-11,15,19,22-24,26H,5,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,19,23,30,18,22,17,16,21,20,24,15,25,14,11,12,13,10,5,4,3,6,7,8,9,2,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,12.3,13.3,14.3,16.3,18.2,20.2,25.1,27.1,28.1/rA:47SOOOOO1OO1O1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;;;;;;s2s10;s3s15;s4s16;s2s17;s5s18;s10s12;s10s11;s11s20;s21;s6s13s22;s12s13s14;s23;s23;s26;s27;s1s28s29;s15;s16;s17;s18;s19;s19;s3;s4;s12;s5;s26;s27;s28;s29;s14;s14;s7;/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-18010.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=000187222-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000187222</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 16 16 16 16 16 16 16 16 14 14 14 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 0 0 0 0 0 2 2 2 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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">0.000323 0.000066 0.061603 0.020975</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">-7.470702e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3176.0415053249</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">800</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-6.137475"
                                 y3="-0.160365"
                                 z3="0.417041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.194846"
                                 y3="1.535798"
                                 z3="-1.565281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.538656"
                                 y3="2.991719"
                                 z3="-1.554983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.009271"
                                 y3="4.475824"
                                 z3="0.027075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.828886"
                                 y3="1.94132"
                                 z3="-0.766165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.734398"
                                 y3="-3.788477"
                                 z3="2.017461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.1064"
                                 y3="1.37919"
                                 z3="1.470328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.715547"
                                 y3="0.233545"
                                 z3="-1.042297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.818048"
                                 y3="-1.347626"
                                 z3="1.280351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.966641"
                                 y3="-0.206025"
                                 z3="-0.445105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.479337"
                                 y3="-1.957595"
                                 z3="0.956937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.430686"
                                 y3="-0.67721"
                                 z3="-0.660477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="4.209543"
                                 y3="-2.571509"
                                 z3="0.645245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="5.700279"
                                 y3="-1.313346"
                                 z3="-0.663106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.854219"
                                 y3="1.043782"
                                 z3="-1.25928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.132627"
                                 y3="2.2068"
                                 z3="-0.532477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.288218"
                                 y3="3.036624"
                                 z3="0.121811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.539412"
                                 y3="2.721757"
                                 z3="-0.728724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.767786"
                                 y3="2.418567"
                                 z3="0.133405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.151136"
                                 y3="-0.897991"
                                 z3="-0.188293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.0589"
                                 y3="-0.928178"
                                 z3="0.265866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.844147"
                                 y3="-1.957855"
                                 z3="0.689027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.508475"
                                 y3="-0.683825"
                                 z3="0.242703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.910887"
                                 y3="-2.855075"
                                 z3="1.190062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.4178"
                                 y3="-1.568343"
                                 z3="-0.194086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.270662"
                                 y3="-1.297891"
                                 z3="1.283898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.19337"
                                 y3="0.056214"
                                 z3="-0.764995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.665341"
                                 y3="-1.144368"
                                 z3="1.348265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.592208"
                                 y3="0.220855"
                                 z3="-0.714513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.287098"
                                 y3="-0.377071"
                                 z3="0.346554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.364632"
                                 y3="0.824892"
                                 z3="-2.222062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.595534"
                                 y3="1.860126"
                                 z3="0.221026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.424605"
                                 y3="2.726623"
                                 z3="1.175947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.751236"
                                 y3="3.549019"
                                 z3="-1.42694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.527145"
                                 y3="1.64571"
                                 z3="0.893679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.069278"
                                 y3="3.353049"
                                 z3="0.650278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.309434"
                                 y3="3.949799"
                                 z3="-1.390404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.556157"
                                 y3="4.796639"
                                 z3="0.846702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.659823"
                                 y3="0.170776"
                                 z3="-1.199075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.643863"
                                 y3="1.746263"
                                 z3="-0.237564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.737076"
                                 y3="-1.898945"
                                 z3="2.025469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.665987"
                                 y3="0.501435"
                                 z3="-1.611833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.255543"
                                 y3="-1.614515"
                                 z3="2.140643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.124973"
                                 y3="0.783372"
                                 z3="-1.486924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.858143"
                                 y3="-0.742859"
                                 z3="-1.492034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.409771"
                                 y3="-1.986259"
                                 z3="-0.378055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.057947"
                                 y3="1.629826"
                                 z3="1.657204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 5 O 8 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.2648999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N5O8S/c17-16-19-13-9(14(25)20-16)18-12(6-1-3-7(4-2-6)30(26,27)28)21(13)15-11(24)10(23)8(5-22)29-15/h1-4,8,10-11,15,19,22-24,26H,5,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,19,23,30,18,22,17,16,21,20,24,15,25,14,11,12,13,10,5,4,3,6,7,8,9,2,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,12.3,13.3,14.3,16.3,18.2,20.2,25.1,27.1,28.1/rA:47SOOOOO1OO1O1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;;;;;;s2s10;s3s15;s4s16;s2s17;s5s18;s10s12;s10s11;s11s20;s21;s6s13s22;s12s13s14;s23;s23;s26;s27;s1s28s29;s15;s16;s17;s18;s19;s19;s3;s4;s12;s5;s26;s27;s28;s29;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 8.731217 0.000000 6.720959 3.097070 0.000000 8.527737 3.547526 2.664874 0.000000 11.228452 2.782301 5.525946 4.652139 0.000000 9.717750 6.440113 8.333444 8.673890 6.705671 0.000000 1.865639 8.840256 6.538542 7.893345 11.175794 10.254943 0.000000 1.618332 9.020226 6.784125 8.877686 11.673332 10.716354 2.827870 0.000000 1.618046 9.881499 8.142469 9.836168 12.274220 9.886876 2.824546 2.811637 0.000000 7.156385 2.407744 3.704499 4.705792 4.430700 4.692884 7.497313 7.717893 8.054926 0.000000 6.877770 4.637710 5.642850 6.521837 6.090090 3.092271 7.400651 7.782312 7.329972 2.295906 0.000000 9.642504 2.691352 5.478764 5.734958 2.970325 4.163670 9.986247 10.194180 10.452407 2.517919 3.600816 0.000000 10.626687 5.080886 7.637794 7.764585 4.768783 2.353729 11.077340 11.404987 11.113461 4.159422 3.793215 2.428970 0.000000 11.942718 4.606474 7.632388 7.483074 3.370875 4.701932 12.296299 12.517563 12.668335 4.866314 5.504347 2.357059 2.348840 0.000000 7.289980 1.460478 2.412882 3.668469 4.104475 6.133745 7.484215 7.616096 8.428063 1.495840 3.749722 3.155719 5.287319 5.421787 0.000000 6.768991 2.402015 1.453354 2.496011 4.709558 7.015322 6.604667 7.145008 8.014498 2.554396 4.436299 4.383046 6.390658 6.588417 1.549693 0.000000 8.090044 2.433256 2.480146 1.469042 3.811105 7.229587 7.697140 8.559945 9.288456 3.307503 5.127762 4.358292 6.345020 6.245368 2.463166 1.565915 0.000000 9.214541 1.491661 3.198451 2.447308 2.419127 7.068430 9.021551 9.588733 10.399919 3.335559 5.383465 3.514542 5.718024 5.126153 2.436589 2.469070 1.545328 0.000000 10.239411 2.477692 4.660966 3.442821 1.470688 6.568482 10.018344 10.772969 11.294228 3.881954 5.535603 3.213677 5.035672 4.277398 3.509769 3.701706 2.555462 1.531043 0.000000 8.343356 2.796665 4.922669 5.498011 3.945373 3.682452 8.724877 8.979296 9.099744 1.395635 2.286750 1.381648 2.780735 3.604772 2.568947 3.719216 4.040048 3.680408 3.703593 0.000000 6.128741 3.808366 4.348707 5.513733 5.761038 4.364849 6.583839 6.882720 6.847715 1.441776 1.351657 3.619158 4.589561 5.846322 2.654898 3.240698 4.189885 4.589386 5.085447 2.256420 0.000000 8.186039 4.172590 5.933937 6.521305 5.121505 2.430733 8.657800 9.003781 8.703773 2.263886 1.390857 2.445060 2.444092 4.136836 3.712908 4.665375 5.057234 4.938844 4.812709 1.409697 2.204742 0.000000 4.661764 4.680825 4.204979 5.745217 6.933350 5.548928 5.186907 5.441176 5.450588 2.612962 2.466580 5.021065 6.034991 7.292662 3.289818 3.413185 4.655948 5.378387 6.121741 3.691121 1.470208 3.614199 0.000000 9.472691 5.233010 7.322542 7.662295 5.523672 1.259753 9.965893 10.353320 9.845442 3.670331 2.602355 2.904786 1.436573 3.686715 5.042841 6.025649 6.203735 5.909381 5.446292 2.511426 3.658785 1.481207 5.014237 0.000000 10.666288 4.056771 6.871147 6.942545 3.579665 3.557215 11.055180 11.310070 11.334327 3.718793 4.121633 1.409267 1.324458 1.389156 4.544991 5.720920 5.576719 4.713718 4.052804 2.363720 4.545570 2.748690 6.007819 2.417092 0.000000 4.122821 6.007360 5.427692 6.758206 8.068384 5.638418 4.681282 5.245330 4.547659 3.829067 2.846859 6.055676 6.634986 8.205301 4.660050 4.621458 5.727486 6.583694 7.183213 4.677560 2.462716 4.209641 1.429018 5.411292 6.855152 0.000000 4.123115 4.699581 3.461120 5.515182 7.270881 6.841535 4.696673 4.534140 5.248033 3.186969 3.763488 5.672640 7.063356 8.012226 3.241513 3.176373 4.668054 5.431911 6.474814 4.485290 2.566645 4.740485 1.425550 6.192842 6.831741 2.457140 0.000000 2.819022 7.072046 5.942409 7.428600 9.281389 6.956709 3.513120 4.113051 3.159982 5.054891 4.241796 7.389647 8.033976 9.580658 5.658066 5.402969 6.597168 7.599985 8.331973 6.021056 3.771570 5.608103 2.467071 6.796935 8.239889 1.404579 2.841472 0.000000 2.811428 5.995238 4.208118 6.310968 8.595202 7.972727 3.526533 3.140517 4.104346 4.586710 4.910893 7.080288 8.397235 9.418425 4.554634 4.225105 5.696187 6.622045 7.727769 5.874923 3.842614 6.022513 2.465087 7.441707 8.223886 2.836674 1.409398 2.474719 0.000000 1.864356 7.023516 5.386595 7.190562 9.471760 7.983171 2.767161 2.863411 2.866995 5.315802 5.058609 7.788991 8.780529 10.081851 5.570518 5.194522 6.541252 7.573651 8.528903 6.481379 4.264726 6.341004 2.797433 7.659177 8.802651 2.406769 2.409766 1.406681 1.402231 0.000000 7.086113 2.070370 2.440505 4.336298 4.826553 6.698695 7.470960 7.202116 8.281161 2.140743 4.226278 3.754403 5.877102 5.955798 1.102070 2.195038 3.352389 3.249280 4.435029 3.208760 3.072852 4.290348 3.443809 5.627447 5.125274 4.872652 3.042579 5.732879 4.277166 5.448036 0.000000 5.902026 3.329009 2.106643 3.074881 5.514116 6.798701 5.671129 6.457268 7.080362 2.674528 4.033845 4.839997 6.550429 7.105623 2.226995 1.103707 2.223176 3.387081 4.399784 3.913943 2.839828 4.555002 2.702891 5.955429 6.087712 3.729453 2.603731 4.440875 3.541539 4.318385 2.821756 0.000000 8.129926 3.086368 3.373818 2.133568 3.997203 6.698525 7.656257 8.797620 9.195202 3.382006 4.783659 4.356936 6.008971 6.163185 3.014569 2.204118 1.107206 2.206941 2.583078 3.940409 4.048037 4.728366 4.594024 5.776209 5.411371 5.464738 4.897763 6.397016 5.917865 6.553195 4.035665 2.396592 0.000000 9.806578 2.093267 3.339217 2.451034 2.708865 8.105741 9.568701 10.037943 11.085024 4.271901 6.416166 4.348578 6.624309 5.737847 3.146903 3.075505 2.191255 1.103058 2.178525 4.655133 5.550473 5.968734 6.232962 6.920015 5.521300 7.487365 6.089909 8.420339 7.198855 8.252128 3.707960 4.095000 3.035013 0.000000 9.843473 2.798854 4.933399 3.885902 2.130023 5.605508 9.654468 10.519266 10.776483 3.431828 4.719846 2.796545 4.279290 3.987744 3.484549 3.724446 2.746492 2.183045 1.110510 3.087795 4.458561 3.982467 5.586410 4.552437 3.508081 6.513956 6.164575 7.728068 7.436510 8.090326 4.514762 4.182693 2.380908 3.099983 0.000000 10.797050 3.424120 5.121210 3.318531 2.139227 7.392732 10.397741 11.353791 11.875488 4.846981 6.417527 4.285892 5.926220 5.114722 4.394966 4.267320 2.848455 2.154221 1.109645 4.738545 5.959743 5.758334 6.897376 6.338299 5.005449 7.888444 7.217540 8.974312 8.388782 9.156149 5.326004 4.916660 2.768218 2.467888 1.807805 0.000000 7.357062 3.482729 0.998772 2.006223 5.552116 8.986622 6.956769 7.414176 8.806685 4.448913 6.405425 5.994206 8.191000 8.021615 3.133084 1.992361 2.381843 3.172039 4.614151 5.567813 5.157582 6.622863 5.057194 7.958366 7.363953 6.207782 4.370395 6.686775 5.013827 6.128673 3.303190 2.654297 3.330046 3.087015 5.024460 4.867608 0.000000 8.340336 4.374477 3.197568 0.989961 5.386130 8.934183 7.513823 8.790212 9.608275 5.183041 6.755570 6.363767 8.226629 8.128556 4.313692 2.964587 2.039371 3.274203 4.059382 6.003664 5.786985 6.878006 5.887530 8.013200 7.517215 6.732410 5.712188 7.305352 6.370567 7.104544 5.022825 3.215738 2.268826 3.397701 4.330973 3.803229 2.543822 0.000000 9.935217 2.035571 5.070662 5.202145 2.165397 5.184419 10.196327 10.376744 10.873770 2.821999 4.392476 1.030375 3.350199 2.579407 2.938908 4.126846 3.947447 2.825607 2.615286 2.107150 4.145196 3.375304 5.433265 3.927423 2.146874 6.594906 5.870385 7.866166 7.268374 8.114349 3.511788 4.793605 4.143583 3.505707 2.563719 3.703326 5.483851 5.934354 0.000000 11.952559 3.701736 6.442848 5.385163 0.990784 6.647065 11.879407 12.477617 12.929634 5.072564 6.466663 3.309113 4.634628 3.089575 4.947532 5.538302 4.556954 3.290964 2.027135 4.381056 6.318828 5.386734 7.569143 5.538916 3.534365 8.615186 8.034717 9.875823 9.373332 10.172204 5.714669 6.257263 4.556452 3.609963 2.402148 2.418541 6.451849 6.030355 2.709811 0.000000 4.997321 6.336478 6.178547 7.223135 8.102636 4.854325 5.490477 6.224458 5.164826 4.034823 2.461237 5.950858 6.141632 7.930045 5.115078 5.186137 6.093944 6.872031 7.247367 4.584849 2.618180 3.822918 2.169569 4.818262 6.551200 1.093576 3.437665 2.178577 3.929703 3.411373 5.466076 4.323164 5.666903 7.857759 6.446515 7.949109 6.922005 7.174904 6.618757 8.537395 0.000000 4.954646 3.997262 2.734158 5.063476 6.706102 7.137122 5.476079 5.088634 6.190920 2.965212 4.153050 5.316988 7.004230 7.645612 2.601898 2.703385 4.261459 4.836847 6.020560 4.307585 2.855219 4.864474 2.206571 6.329656 6.580764 3.462436 1.092469 3.932971 2.143417 3.387813 2.144858 2.520175 4.719633 5.369713 5.878399 6.792799 3.712207 5.425043 5.352005 7.541361 4.358537 0.000000 2.937180 8.078729 6.977843 8.323321 10.179408 7.321240 3.582913 4.426969 2.716204 5.995093 4.892643 8.234253 8.649262 10.347468 6.688474 6.403441 7.512793 8.556164 9.201552 6.854406 4.647328 6.279434 3.466229 7.334870 8.982203 2.184952 3.935305 1.094184 3.458397 2.179683 6.806608 5.399419 7.213889 9.406630 8.529608 9.808187 7.681254 8.119707 8.774622 10.721424 2.537093 5.026343 0.000000 2.926754 6.364935 4.212256 6.502834 9.057148 8.957315 3.609209 2.685345 4.410399 5.290447 5.889400 7.739787 9.233934 10.080202 4.991191 4.589583 6.080116 6.981850 8.221616 6.625931 4.747065 6.919500 3.462707 8.361093 8.954382 3.930341 2.186557 3.459153 1.094021 2.175903 4.549583 4.066132 6.454837 7.411791 8.060137 8.849668 4.959225 6.592807 7.814165 9.895363 5.023324 2.478246 4.350420 0.000000 12.160539 4.314787 7.407434 7.283811 2.964974 5.599118 12.507157 12.619561 12.989907 5.031008 6.033622 2.566777 3.260338 1.018577 5.318413 6.511741 6.145991 4.858002 4.123865 3.932646 6.175431 4.727093 7.568346 4.510146 2.107292 8.607632 8.123667 9.946118 9.531129 10.316982 5.759292 7.166593 6.229903 5.298804 4.102492 4.956410 7.750508 8.016656 2.398576 2.795593 8.449658 7.627264 10.781594 10.099109 0.000000 12.704308 5.619607 8.628213 8.431373 4.251553 4.742874 13.091879 13.328268 13.346661 5.727250 6.078904 3.266239 2.496130 1.018550 6.389199 7.550373 7.190934 6.104757 5.161799 4.399581 6.586188 4.688752 8.048621 3.931415 2.043636 8.864866 8.850732 10.256551 10.248129 10.841474 6.917126 8.014229 7.034064 6.717465 4.808122 5.919762 9.022713 9.042817 3.590138 3.812883 8.494449 8.539830 10.964988 10.949031 1.758205 0.000000 2.364330 9.798338 7.394190 8.708446 12.135343 11.197223 1.001590 3.058455 3.010779 8.496121 8.376790 10.986605 12.067792 13.297309 8.452911 7.538697 8.602034 9.949586 10.960865 9.726404 7.580624 9.646559 6.176604 10.941216 12.056049 5.623965 5.657509 4.393333 4.429626 3.663747 8.413757 6.624079 8.566695 10.460178 10.612605 11.304801 7.759679 8.286145 11.187392 12.842884 6.395273 6.405709 4.314271 4.382278 13.504544 14.092472 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17N5O8S</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="-5.966795"
                                 y3="-0.282458"
                                 z3="-0.112838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.477857"
                                 y3="1.757396"
                                 z3="-0.985185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.251801"
                                 y3="3.199176"
                                 z3="-0.736012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.184828"
                                 y3="4.142304"
                                 z3="1.300691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.051888"
                                 y3="1.87048"
                                 z3="0.064947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.781748"
                                 y3="-4.37627"
                                 z3="0.954108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.008182"
                                 y3="0.892036"
                                 z3="1.336113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.446087"
                                 y3="0.5216"
                                 z3="-1.432978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.702434"
                                 y3="-1.654069"
                                 z3="0.329422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.179205"
                                 y3="-0.208988"
                                 z3="-0.491153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.600883"
                                 y3="-2.278494"
                                 z3="0.317472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.652673"
                                 y3="-0.643727"
                                 z3="-0.672474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="4.34428"
                                 y3="-2.845469"
                                 z3="0.085096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="5.918037"
                                 y3="-1.293682"
                                 z3="-0.710075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.12027"
                                 y3="1.222906"
                                 z3="-0.919806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.350239"
                                 y3="2.143274"
                                 z3="0.060767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.458397"
                                 y3="2.731032"
                                 z3="0.998112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.764191"
                                 y3="2.649155"
                                 z3="0.175777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.932288"
                                 y3="2.090546"
                                 z3="0.992844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.344572"
                                 y3="-0.966778"
                                 z3="-0.366762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.109079"
                                 y3="-1.085196"
                                 z3="-0.083959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.980593"
                                 y3="-2.227059"
                                 z3="0.149432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.335947"
                                 y3="-0.818184"
                                 z3="-0.129963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.012313"
                                 y3="-3.249051"
                                 z3="0.441082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.607264"
                                 y3="-1.648567"
                                 z3="-0.417354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.165592"
                                 y3="-1.689735"
                                 z3="0.64087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.952512"
                                 y3="0.190733"
                                 z3="-0.926286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.561617"
                                 y3="-1.535717"
                                 z3="0.656153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.351767"
                                 y3="0.359439"
                                 z3="-0.921371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.115618"
                                 y3="-0.503529"
                                 z3="-0.122578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.696631"
                                 y3="1.296522"
                                 z3="-1.934532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.426451"
                                 y3="1.609384"
                                 z3="0.63512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.524093"
                                 y3="2.130916"
                                 z3="1.926256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.021462"
                                 y3="3.637184"
                                 z3="-0.241774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.642041"
                                 y3="1.137482"
                                 z3="1.483412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.197376"
                                 y3="2.833242"
                                 z3="1.773512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.035208"
                                 y3="4.066244"
                                 z3="-0.290113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.677382"
                                 y3="4.224247"
                                 z3="2.146745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.916485"
                                 y3="0.318336"
                                 z3="-0.930368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.829778"
                                 y3="1.51808"
                                 z3="0.567297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.682294"
                                 y3="-2.486839"
                                 z3="1.212669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.369994"
                                 y3="0.84931"
                                 z3="-1.574699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.20313"
                                 y3="-2.201516"
                                 z3="1.241314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.832133"
                                 y3="1.128392"
                                 z3="-1.533615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.130527"
                                 y3="-0.513478"
                                 z3="-1.329453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.607555"
                                 y3="-2.032666"
                                 z3="-0.583935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.970403"
                                 y3="1.096165"
                                 z3="1.524912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 5 O 8 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.2648999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N5O8S/c17-16-19-13-9(14(25)20-16)18-12(6-1-3-7(4-2-6)30(26,27)28)21(13)15-11(24)10(23)8(5-22)29-15/h1-4,8,10-11,15,19,22-24,26H,5,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,19,23,30,18,22,17,16,21,20,24,15,25,14,11,12,13,10,5,4,3,6,7,8,9,2,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,12.3,13.3,14.3,16.3,18.2,20.2,25.1,27.1,28.1/rA:47SOOOOO1OO1O1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;;;;;;s2s10;s3s15;s4s16;s2s17;s5s18;s10s12;s10s11;s11s20;s21;s6s13s22;s12s13s14;s23;s23;s26;s27;s1s28s29;s15;s16;s17;s18;s19;s19;s3;s4;s12;s5;s26;s27;s28;s29;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2423067 0.0761053 0.0614491</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= 23871 NPrTT= 122945 LenC2= 18777 LenP2D= 57454.</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= 342 RedAO= T EigKep= 6.24D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 320 320 320 320 320 MxSgAt= 47 MxSgA2= 47.</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">-1890.53500620609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1890.39029780950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.144708396590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1887.29241982083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.097877988671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1888.69854377835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.406123957520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.25258456801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.554040789657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.24408096349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008503604518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.40497371704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160892753553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.43316919148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028195474431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.43935985781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006190666332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44076131228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001401454469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44134716357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000585851290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44138389881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036735244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44140922177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025322954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44081200291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000597218860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44143356375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000621560847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44147019650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036632743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44147436054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004164044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44147632248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001961937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44147655920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44147660177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44147660625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44147660700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.44147660700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1891.44147661</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.883866320518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.079039254189e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.839043239443e+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=      374200 IEndB=      374200 NGot=   939524096 MDV=   939283843</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939283843 LenY=   939166438</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523280 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= 670000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.60D-14 1.00D-09 XBig12= 1.32D+03 1.99D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 2.60D-14 1.00D-09 XBig12= 3.99D+02 2.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.60D-14 1.00D-09 XBig12= 1.64D+00 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.60D-14 1.00D-09 XBig12= 2.26D-03 9.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">128 vectors produced by pass 4 Test12= 2.60D-14 1.00D-09 XBig12= 8.90D-07 6.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 2.60D-14 1.00D-09 XBig12= 7.87D-11 1.18D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.60D-14 1.00D-09 XBig12= 2.34D-14 2.74D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 718 with 144 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 299.97 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">470.682 -29.907 261.380 -7.440 -28.409 167.846</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">798.641 -39.313 586.700 -13.304 -136.552 379.183</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">PT10452.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-12T19:01:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-88.32148 -18.83802 -18.82735 -18.81661 -18.80280 -18.79753 -18.78577 -18.78571 -18.71981 -14.09859 -14.07231 -14.04179 -14.01392 -13.98763 -10.04492 -10.03720 -10.02357 -10.01242 -10.00849 -10.00651 -10.00094 -9.99341 -9.99232 -9.97451 -9.96178 -9.94871 -9.94582 -9.94377 -9.94359 -9.93499 -7.91203 -5.93164 -5.93066 -5.92918 -1.02472 -1.00415 -1.00395 -0.98162 -0.97402 -0.96539 -0.94292 -0.92202 -0.91799 -0.90158 -0.86148 -0.84455 -0.82310 -0.81414 -0.76856 -0.75594 -0.73928 -0.71576 -0.70561 -0.67285 -0.65864 -0.61982 -0.61446 -0.60935 -0.58942 -0.58580 -0.58307 -0.55822 -0.54854 -0.53756 -0.52627 -0.51470 -0.51092 -0.50495 -0.49475 -0.48099 -0.47896 -0.47296 -0.46966 -0.46487 -0.45798 -0.45015 -0.44055 -0.43502 -0.43009 -0.42568 -0.42124 -0.41279 -0.41213 -0.40680 -0.39364 -0.38680 -0.37775 -0.36664 -0.36184 -0.35898 -0.34416 -0.34035 -0.33926 -0.33700 -0.33540 -0.32690 -0.31050 -0.30056 -0.28695 -0.28175 -0.27828 -0.27749 -0.27215 -0.26650 -0.26404 -0.26183 -0.25876 -0.25788 -0.24739 -0.23939 -0.22295 -0.22096 -0.19964 -0.18555</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.12394 -0.10244 -0.07135 -0.05860 -0.04911 -0.04612 -0.03281 -0.01973 -0.01183 0.00218 0.00641 0.01149 0.02436 0.03123 0.04080 0.04772 0.04866 0.05780 0.06537 0.07039 0.07530 0.08362 0.08892 0.08906 0.09640 0.09904 0.10050 0.10804 0.11333 0.11943 0.12723 0.13299 0.13871 0.14055 0.14408 0.15435 0.16243 0.16736 0.17215 0.18028 0.18810 0.19529 0.19915 0.20534 0.21691 0.21975 0.22606 0.23163 0.23315 0.24769 0.25149 0.25883 0.26515 0.27112 0.27905 0.28194 0.28746 0.29460 0.29610 0.30252 0.30560 0.30840 0.31291 0.31760 0.32381 0.33029 0.33469 0.33601 0.33656 0.34552 0.35435 0.35617 0.36392 0.36752 0.37362 0.38005 0.38511 0.38814 0.39640 0.39950 0.40425 0.40969 0.41847 0.42035 0.42818 0.43256 0.43523 0.43981 0.44546 0.45493 0.45746 0.47061 0.47746 0.48831 0.49229 0.50839 0.51253 0.52297 0.52567 0.53574 0.54227 0.54999 0.55365 0.57278 0.58128 0.59168 0.59297 0.59713 0.59904 0.61029 0.61568 0.62571 0.63289 0.63828 0.64710 0.65402 0.67018 0.67651 0.68365 0.69302 0.70204 0.70251 0.71335 0.73082 0.73839 0.74350 0.74722 0.76623 0.77777 0.77902 0.78643 0.79132 0.79704 0.80295 0.81051 0.81445 0.82011 0.82457 0.84247 0.84413 0.85745 0.86255 0.86896 0.87411 0.88398 0.90359 0.91341 0.91970 0.92294 0.93852 0.94107 0.94722 0.96285 0.97149 0.97989 0.98355 0.99762 1.01657 1.02394 1.02597 1.04078 1.05006 1.05745 1.07312 1.08069 1.08549 1.09881 1.10690 1.12360 1.14092 1.15687 1.17427 1.18704 1.20967 1.22752 1.23614 1.28677 1.29148 1.30659 1.31533 1.36850 1.39715 1.40598 1.44818 1.45056 1.46480 1.53007 1.56199 1.59083 1.63140 1.64487 1.72922 1.74405 1.79193 5.00812 5.04762 5.08048 7.31376 22.27535 22.37597 22.40084 22.42837 22.46359 22.49817 22.52038 22.54475 22.55141 22.57128 22.57697 22.59861 22.67282 22.68557 22.70085 22.75827 31.43372 31.48242 31.49217 31.53774 31.57596 41.35244 41.40790 41.43044 41.43759 41.44725 41.50204 41.52196 41.58794 191.54776</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">S O O O O O O O O N N N N N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">0.991315 -0.301039 -0.437188 -0.447539 -0.463363 -0.209275 -0.573432 -0.503106 -0.501195 -0.263273 -0.023916 -0.434693 -0.038282 -0.628838 -0.082864 -0.127534 -0.257337 -0.023052 -0.367067 0.327551 0.071913 -0.176106 0.320177 -0.011059 0.112926 -0.350564 -0.278313 -0.243938 -0.273887 -0.074124 0.302686 0.280813 0.244970 0.283663 0.215787 0.233202 0.373404 0.375765 0.404392 0.369378 0.300792 0.259572 0.285701 0.288201 0.318017 0.349780 0.380978</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O O O O O O O N N N N N 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="30">0.991315 -0.301039 -0.063784 -0.071773 -0.093985 -0.209275 -0.192455 -0.503106 -0.501195 -0.263273 -0.023916 -0.030300 -0.038282 0.038959 0.219822 0.153280 -0.012367 0.260611 0.081922 0.327551 0.071913 -0.176106 0.320177 -0.011059 0.112926 -0.049772 -0.018740 0.041763 0.014313 -0.074124</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">3.04506332e+00 4.69358494e+00 1.07590899e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.70681783e+02 -2.99072937e+01 2.61379738e+02 -7.44005718e+00 -2.84087340e+01 1.67845916e+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">-4.9098 -2.5587 0.0009 0.0011 0.0014 7.9210 17.7167 24.6527 34.2634</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                  <atom elementType="H"
                        id="a38"
                        x3="0.556157"
                        y3="4.796639"
                        z3="0.846702"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.659823"
                        y3="0.170776"
                        z3="-1.199075"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.643863"
                        y3="1.746263"
                        z3="-0.237564"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.737076"
                        y3="-1.898945"
                        z3="2.025469"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.665987"
                        y3="0.501435"
                        z3="-1.611833"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.255543"
                        y3="-1.614515"
                        z3="2.140643"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.124973"
                        y3="0.783372"
                        z3="-1.486924"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.858143"
                        y3="-0.742859"
                        z3="-1.492034"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.409771"
                        y3="-1.986259"
                        z3="-0.378055"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.057947"
                        y3="1.629826"
                        z3="1.657204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.2648999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17N5O8S/c17-16-19-13-9(14(25)20-16)18-12(6-1-3-7(4-2-6)30(26,27)28)21(13)15-11(24)10(23)8(5-22)29-15/h1-4,8,10-11,15,19,22-24,26H,5,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,19,23,30,18,22,17,16,21,20,24,15,25,14,11,12,13,10,5,4,3,6,7,8,9,2,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,12.3,13.3,14.3,16.3,18.2,20.2,25.1,27.1,28.1/rA:47SOOOOO1OO1O1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;;;;;;s2s10;s3s15;s4s16;s2s17;s5s18;s10s12;s10s11;s11s20;s21;s6s13s22;s12s13s14;s23;s23;s26;s27;s1s28s29;s15;s16;s17;s18;s19;s19;s3;s4;s12;s5;s26;s27;s28;s29;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
